Nickolas Gantzler, Jackson Geary, Jacob Harvey, R. Eric Sikma, Raphael A. Reyes, Caith E. McKeown, N. Scott Bobbitt, Jason P. Sammon and Dorina F. Sava Gallis

J. Mater. Chem. A, 2026, 14, 3253
DOI: 10.1039/D5TA06940H

A transition metal–gallium cluster formedviainsertion of “GaI”

Toby J. Blundell, Laurence J. Taylor, Andrew J. Valentine, William Lewis, Alexander J. Blake, Jonathan McMaster and Deborah L. Kays

Chem. Commun., 2020, 56, 8139
DOI: 10.1039/D0CC03559A

Bond orders of the diatomic molecules

Taoyi Chen and Thomas A. Manz

RSC Adv., 2019, 9, 17072
DOI: 10.1039/C9RA00974D

A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage

V. Verdinelli, A. Juan, J. M. Marchetti and E. Germán

RSC Adv., 2016, 6, 73566
DOI: 10.1039/C6RA12964A

Ab initio determination of a simultaneous dual-ion charging mechanism for Ni0.25Mn0.75O2 through redox reactions of Ni2+/Ni4+ and O2−/O−

Robert Shepard, Scott Brennan, Taylor R Juran, Joshua Young and Manuel Smeu

J. Mater. Chem. A, 2022, 10, 18916
DOI: 10.1039/D2TA03938A

Activation of CO2by supported Cu clusters

Satish Kumar Iyemperumal and N. Aaron Deskins

Phys. Chem. Chem. Phys., 2017, 19, 28788
DOI: 10.1039/C7CP05718K

Efficiency of carbon dioxide capture with metal substitutions in the MIL-88A metal–organic framework

Do Ngoc Son, Viorel Chihaia and Nguyen Thi Xuan Huynh

RSC Adv., 2025, 15, 1425
DOI: 10.1039/D4RA07861F

Investigation of the effect of point defects on the Li-ion conductivity of Li3InCl6

Eunji Kim and Yongseon Kim

Dalton Trans., 2022, 51, 18159
DOI: 10.1039/D2DT02943J

Benchmarking various types of partial atomic charges for classical all-atom simulations of metal–organic frameworks

Sizhe Liu and Binquan Luan

Nanoscale, 2022, 14, 9466
DOI: 10.1039/D2NR00354F

Atomic-scale insights in the interplay of chemical composition and chirality in two-dimensional chiral perovskites

Guilherme K. Inui, Rafael Besse, José E. González and Juarez L. F. Da Silva

Phys. Chem. Chem. Phys., 2024, 26, 16719
DOI: 10.1039/D4CP00924J

Adsorption energy scaling relation on bimetallic magnetic surfaces: role of surface magnetic moments

Swetarekha Ram, Seung-Cheol Lee and Satadeep Bhattacharjee

Phys. Chem. Chem. Phys., 2020, 22, 17960
DOI: 10.1039/D0CP01382J

Computational screening of metal–organic frameworks for biogas purification

Hakan Demir, Christopher J. Cramer and J. Ilja Siepmann

Mol. Syst. Des. Eng., 2019, 4, 1125
DOI: 10.1039/C9ME00095J

Anion ordering and vacancy defects in niobium perovskite oxynitrides

Joshua J. Brown, Youxiang Shao, Zhuofeng Ke and Alister J. Page

Mater. Adv., 2021, 2, 2398
DOI: 10.1039/D1MA00122A

New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy

Thomas A. Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas and Benjamin Fiszbein

RSC Adv., 2019, 9, 19297
DOI: 10.1039/C9RA03003D

Free-atom-like d states beyond the dilute limit of single-atom alloys

Andrew S. Rosen, Sudarshan Vijay and Kristin A. Persson

Chem. Sci., 2023, 14, 1503
DOI: 10.1039/D2SC05772G

The role of sodium in stabilizing tin–lead (Sn–Pb) alloyed perovskite quantum dots

Junke Jiang, Feng Liu, Qing Shen and Shuxia Tao

J. Mater. Chem. A, 2021, 9, 12087
DOI: 10.1039/D1TA00955A

Accurate DDEC-charge-guided screening of high-performance metal–organic frameworks for SF6/N2 separation

Ruihan Wang, Shiqi Wang and Qianji Han

RSC Adv., 2025, 15, 36778
DOI: 10.1039/D5RA06266G

Rationally designing mixed Cu–(μ-O)–M (M = Cu, Ag, Zn, Au) centers over zeolite materials with high catalytic activity towards methane activation

Guiru Wang, Ling Huang, Wei Chen, Jian Zhou and Anmin Zheng

Phys. Chem. Chem. Phys., 2018, 20, 26522
DOI: 10.1039/C8CP04872J

Effect of surface morphology on methane interaction with calcite: a DFT study

Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Giuliano Carchini, A. Sakhaee-Pour and Golibjon R. Berdiyorov

RSC Adv., 2020, 10, 16669
DOI: 10.1039/D0RA02471F

Surface functionalization of molybdenum dinitride nanosheets by halogen and alkali atoms: a first-principles study

Yi Ding and Yanli Wang

J. Mater. Chem. C, 2017, 5, 683
DOI: 10.1039/C6TC04657F

Pre-synthetic redox control of structure and properties in copper TTFtt coordination polymers

Ningxin Jiang, Saranya Velliyarat, Chen-Yu Lien, Ha L. Nguyen, Jan Hofmann, Jie-Hao Chen, Arun Ramanathan, Alexander S. Filatov, Henry S. La Pierre, Shrayesh Patel, Karena W. Chapman, Jan-Niklas Boyn and John S. Anderson

Chem. Sci., 2025, 16, 19304
DOI: 10.1039/D5SC03070F

First-principles study of bilayer hexagonal structure of SN2 nanosheet: a highly stable non-metal platform for the quantum anomalous Hall effect

Yanli Wang and Yi Ding

J. Mater. Chem. C, 2021, 9, 5961
DOI: 10.1039/D1TC00547B

An automated protocol to construct flexibility parameters for classical forcefields: applications to metal–organic frameworks

Reza Ghanavati, Alma C. Escobosa and Thomas A. Manz

RSC Adv., 2024, 14, 22714
DOI: 10.1039/D4RA01859A

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

Joshua D. Elliott, Athanasios A. Papaderakis, Robert A. W. Dryfe and Paola Carbone

J. Mater. Chem. C, 2022, 10, 15225
DOI: 10.1039/D2TC01631A

Apples to apples comparison of standardized to unstandardized principal component analysis of methods that assign partial atomic charges in molecules

Thomas A. Manz

RSC Adv., 2022, 12, 31617
DOI: 10.1039/D2RA06349B

Identifying misbonded atoms in the 2019 CoRE metal–organic framework database

Taoyi Chen and Thomas A. Manz

RSC Adv., 2020, 10, 26944
DOI: 10.1039/D0RA02498H

A computational study of K promotion of CO dissociation on Hägg carbide

Xianxuan Ren, Rozemarijn D. E. Krösschell, Zhuowu Men, Peng Wang, Ivo A. W. Filot and Emiel J. M. Hensen

Catal. Sci. Technol., 2025, 15, 3262
DOI: 10.1039/D4CY01463D

Theoretical study on the selective adsorption of SF6/N2 by covalent triazine frameworks

Chengfeng Liang, Shumin Chen, Rui Zhao, Kunqi Gao, Xiangyu Yin and Linxi Hou

Phys. Chem. Chem. Phys., 2025, 27, 22831
DOI: 10.1039/D5CP01936B

Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Thomas A. Manz and Nidia Gabaldon Limas

RSC Adv., 2016, 6, 47771
DOI: 10.1039/C6RA04656H

Synthesis, characterization, and density functional theory investigation of (CH6N3)2[NpO2Cl3] and Rb[NpO2Cl2(H2O)] chain structures

Harindu Rajapaksha, Grant C. Benthin, Emma L. Markun, Sara E. Mason and Tori Z. Forbes

Dalton Trans., 2024, 53, 3397
DOI: 10.1039/D3DT03630H

Insights into the roles of water on the aqueous phase reforming of glycerol

Tianjun Xie, Cameron J. Bodenschatz and Rachel B. Getman

React. Chem. Eng., 2019, 4, 383
DOI: 10.1039/C8RE00267C

Disclosing the molecular structure and dynamics of naphthalene diimide based organic semiconductors in the solid state

Marco Severi, Simiao Yu, Isaac Abrahams, Christian B. Nielsen and Daniele Fazzi

J. Mater. Chem. C, 2026, 14, 385
DOI: 10.1039/D5TC02399H

Exploration and validation of force field design protocols through QM-to-MM mapping

Chris Ringrose, Joshua T. Horton, Lee-Ping Wang and Daniel J. Cole

Phys. Chem. Chem. Phys., 2022, 24, 17014
DOI: 10.1039/D2CP02864F

Influence of anion ordering on defect diffusion anisotropy in layered perovskite Sr2TaO3N: implications for oxynitride stability

Joshua J. Brown and Alister J. Page

Mater. Adv., 2025, 6, 2823
DOI: 10.1039/D4MA01137F

Combined healing and doping of transition metal dichalcogenides through molecular functionalization

Sai Manoj Gali and David Beljonne

J. Mater. Chem. C, 2021, 9, 16247
DOI: 10.1039/D1TC01329G

Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods

Maximilian van Zyl, Carlos Castillo-Orellana, Leila Pujal and Farnaz Heidar-Zadeh

RSC Adv., 2026, 16, 5296
DOI: 10.1039/D5RA07866K

Phase engineering of 2D X2C monolayers: insights into metal–semiconductor transitions and multifunctional applications

C. Pereyra Huelmo, Ricardo Faccio, Federico Iribarne, A. C. Garcia-Castro, Mauricio Vega-Teijido and Marc E. Segovia

Phys. Chem. Chem. Phys., 2025, 27, 24797
DOI: 10.1039/D5CP03127C

High-performance hydrophobic MOFs for selective acetone capture under humid conditions

Sabrina Grigoletto, Kavosh Karami, Iago Maye, Ajay Padunnappattu, Siddharth Ravichandran, Mohammad Wahiduzzaman, Louis Vanduyfhuys, Veronique Van Speybroeck, Matthias Thommes, Joeri F. M. Denayer, Norbert Stock and Guillaume Maurin

J. Mater. Chem. A, 2025, 13, 26401
DOI: 10.1039/D5TA03712C

Unexpected polarization properties of sub-nanosized magnesium clusters

Stanislav K. Ignatov and Artëm E. Masunov

RSC Adv., 2023, 13, 4065
DOI: 10.1039/D2RA08086A

Theoretical investigation of CO2 capture in the MIL-88 series: effects of organic linker modification

Nguyen Thi Xuan Huynh, Ong Kim Le, Tran Phuong Dung, Viorel Chihaia and Do Ngoc Son

RSC Adv., 2023, 13, 15606
DOI: 10.1039/D3RA01588B

Efficient seawater desalination in lamellar nanochannel-based boridene filtration membrane

Shuxin He and Zonglin Gu

Phys. Chem. Chem. Phys., 2023, 25, 11261
DOI: 10.1039/D3CP01072D

Capture and detection of SO2using a chemically stable Mg(ii)–MOF

Eva Martínez-Ahumada, Dae won Kim, Mohammad Wahiduzzaman, Paulina Carmona-Monroy, Alfredo López-Olvera, Daryl R. Williams, Vladimir Martis, Hugo A. Lara-García, S. López-Morales, Diego Solis-Ibarra, Guillaume Maurin, Ilich A. Ibarra and Chang Seop Hong

J. Mater. Chem. A, 2022, 10, 18636
DOI: 10.1039/D2TA04842F

A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters

Thomas A. Manz

RSC Adv., 2024, 14, 33345
DOI: 10.1039/D4RA01861C

Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn2+-modified zeolite BEA

Alexander A. Kolganov, Anton A. Gabrienko, Ivan Yu. Chernyshov, Alexander G. Stepanov and Evgeny A. Pidko

Phys. Chem. Chem. Phys., 2022, 24, 6492
DOI: 10.1039/D1CP05854A

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Ralf Wanzenböck, Marco Arrigoni, Sebastian Bichelmaier, Florian Buchner, Jesús Carrete and Georg K. H. Madsen

Digital Discovery, 2022, 1, 703
DOI: 10.1039/D2DD00072E

Theoretical study on the reduction mechanism of CO2 to HCOOH on Pd3Au: an explicit solvent model is essential

Ming Zheng, Xin Zhou, Yixin Wang, Gang Chen and Mingxia Li

J. Mater. Chem. A, 2023, 11, 6591
DOI: 10.1039/D2TA08552F

Sharp-tip enhanced catalytic CO oxidation by atomically dispersed Pt1/Pt2on a raised graphene oxide platform

Chuanyi Jia, Yujin Zhang, Xijun Wang, Wenhui Zhong, Oleg V. Prezhdo, Yi Luo and Jun Jiang

J. Mater. Chem. A, 2020, 8, 12485
DOI: 10.1039/D0TA04156D

Optimizing the quantum capacitance of AsXBr/AsYBr ((X ≠ Y) = S, Se and Te) Janus heterostructures for high-performance supercapacitors

Himalay Kolavada, Gaushiya A. Shaikh, P. N. Gajjar and Sanjeev K. Gupta

Mater. Chem. Front., 2024, 8, 2775
DOI: 10.1039/D4QM00345D

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Zheng Pei, Junjie Yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, Bin Wang, Christine M. Aikens, Wanzhen Liang and Yihan Shao

Phys. Chem. Chem. Phys., 2020, 22, 26852
DOI: 10.1039/D0CP04207B

In silicocharacterization of nanoparticles

Björn Kirchhoff, Christoph Jung, Daniel Gaissmaier, Laura Braunwarth, Donato Fantauzzi and Timo Jacob

Phys. Chem. Chem. Phys., 2023, 25, 13228
DOI: 10.1039/D3CP01073B

Tunable electronic and magnetic properties of graphene-like XYBe3 (XY = BN, AlN, SiC, GeC) nanosheets with carrier doping: a first-principles study

Yi Ding and Yanli Wang

Phys. Chem. Chem. Phys., 2018, 20, 6830
DOI: 10.1039/C7CP06862J

Aqueous chemistry of MoS2 nanopores: how functional groups influence water permeation and ion/boron rejection

Pradeep Dhondi and Ananth Govind Rajan

Nanoscale, 2026
DOI: 10.1039/D5NR05327G

Intrinsic magnetism and electronic structure of graphene-like Be3C2 nanoribbons and their Si, Ge analogues: a computational study

Yi Ding and Yanli Wang

J. Mater. Chem. C, 2017, 5, 10728
DOI: 10.1039/C7TC03619A

Efficient parametrization and deployment of constant potential models based on automatic differentiation: application for simulating heterogeneous M–N–C catalytic electrodes

Haichao Huang, Taiping Hu, Jiaxin Zhu, Shenzhen Xu and Kuang Yu

Phys. Chem. Chem. Phys., 2025, 27, 26081
DOI: 10.1039/D5CP02501J

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

Nidia Gabaldon Limas and Thomas A. Manz

RSC Adv., 2018, 8, 2678
DOI: 10.1039/C7RA11829E

On the thickness of the double layer in ionic liquids

Anton Ruzanov, Meeri Lembinen, Pelle Jakovits, Satish N. Srirama, Iuliia V. Voroshylova, M. Natália D. S. Cordeiro, Carlos M. Pereira, Jan Rossmeisl and Vladislav B. Ivaništšev

Phys. Chem. Chem. Phys., 2018, 20, 10275
DOI: 10.1039/C7CP07939G

Surface passivated and encapsulated ZnO atomic layers by high-κ ultrathin MgO layers

C. E. Ekuma, S. Najmaei and M. Dubey

Nanoscale, 2019, 11, 12502
DOI: 10.1039/C9NR03288F

Effects of external electric field on the sensing property of volatile organic compounds over Janus MoSSe monolayer: a first-principles investigation

Chen-Hao Yeh, Yu-Tang Chen and Dah-Wei Hsieh

RSC Adv., 2021, 11, 33276
DOI: 10.1039/D1RA05764B

Preferential perovskite surface-termination induced high piezoresponse in lead-free in situ fabricated Cs3Bi2Br9-PVDF nanocomposites promotes biomechanical energy harvesting

Aditi Sahoo, Tufan Paul, Ankan Nath, Soumen Maiti, Prabhat Kumar, Prasenjit Ghosh and Rupak Banerjee

Nanoscale, 2023, 15, 11603
DOI: 10.1039/D3NR01517C

How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?

Alma Carolina Escobosa and Thomas A. Manz

RSC Adv., 2025, 15, 23223
DOI: 10.1039/D4RA07900K

The interplay between topological defects and CO2 and NH3 adsorption in graphene

Daniel Moreno-Rodríguez, Eva Scholtzová and Hirotomo Nishihara

Mater. Chem. Front., 2025, 9, 3548
DOI: 10.1039/D5QM00443H

DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption

Rubén E. Ambrusi, C. Romina Luna, Alfredo Juan and María E. Pronsato

RSC Adv., 2016, 6, 83926
DOI: 10.1039/C6RA16604K

Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules

Thomas A. Manz

RSC Adv., 2020, 10, 44121
DOI: 10.1039/D0RA06392D

A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5

Santhosh K. Matam, Lotfi Boudjema, Matthew G. Quesne, James D. Taylor and C. Richard A. Catlow

Phys. Chem. Chem. Phys., 2025, 27, 2601
DOI: 10.1039/D4CP03761H

A first-principles study of a real energetically stable MoN2 nanosheet and its tunable electronic structure

Yanli Wang and Yi Ding

J. Mater. Chem. C, 2018, 6, 2245
DOI: 10.1039/C7TC05717B

Elucidating the essential role of hydrogen bonding and direct H-transfer in transfer hydrogenation on transition metal catalysts

Aojie Li and Srinivas Rangarajan

Catal. Sci. Technol., 2025, 15, 3961
DOI: 10.1039/D5CY00238A

Onset of vertical bonds in new GaN multilayers: beyond van der Waals solids

A. Onen, D. Kecik, E. Durgun and S. Ciraci

Nanoscale, 2018, 10, 21842
DOI: 10.1039/C8NR05626A

Experimental evidence for the molecular molybdenum fluorides MoF to MoF6: a matrix isolation and DFT investigation

Ahmed K. Sakr, Howard V. Snelling and Nigel A. Young

New J. Chem., 2022, 46, 9666
DOI: 10.1039/D1NJ06062G

Adsorption mechanism of the N2 and NRR intermediates on oxygen modified MnN4–graphene layers – a single atom catalysis perspective

A. E. Genç and I. C. Tranca

Phys. Chem. Chem. Phys., 2023, 25, 18465
DOI: 10.1039/D2CP05491D

Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations

Erik G. Brandt, Lorenzo Agosta and Alexander P. Lyubartsev

Nanoscale, 2016, 8, 13385
DOI: 10.1039/C6NR02791A

New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization

Thomas A. Manz and Taoyi Chen

RSC Adv., 2019, 9, 33310
DOI: 10.1039/C9RA01983A

Atomic-scale mechanism of alloy anodes mitigating polysulfide-induced degradation in lithium–sulfur batteries

Il-Seok Jeong, Hidemi Kato, Byungki Ryu, Eun-Ae Choi and Seung Zeon Han

J. Mater. Chem. A, 2026
DOI: 10.1039/D5TA07829F

Computationally designed tandem direct selective oxidation using molecular oxygen as oxidant without coreductant

Bo Yang and Thomas A. Manz

RSC Adv., 2016, 6, 88189
DOI: 10.1039/C6RA17731J

BP/GaN and BP/GaP core/shell nanowires: theoretical insights into photovoltaic and gas-sensing abilities

Rishit S. Shukla, Vidit B. Zala, Sanjeev K. Gupta and P. N. Gajjar

Nanoscale, 2024, 16, 20235
DOI: 10.1039/D4NR02602K

Impact of interstitial impurities on the trapping of dislocation loops in tungsten

Alexander Bakaev, Giovanni Bonny, Nicolas Castin, Dmitry Terentyev and Viktor A. Bakaev

Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-91390-1

"Materials Studio" Simulation Study of the Adsorption and Polymerization Mechanism of Sodium Silicate on Active Silica Surface at Different Temperatures

Lai Song, Weihua Liu, Fanghai Xin and Yingmin Li

Inter Metalcast, 2021, 15, 1091
DOI: 10.1007/s40962-020-00548-6

Aluminum Oxide Coatings on Co-Rich Cathodes and Their Interactions with Organic Electrolyte

M. D. Hashan C. Peiris, Michael Woodcox, Diana Liepinya, Robert Shepard, Hao Liu and Manuel Smeu

ACS Appl. Mater. Interfaces, 2025, 17, 68592
DOI: 10.1021/acsami.5c14976

Pre-equilibrium stopping and charge capture in proton-irradiated aluminum sheets

Alina Kononov and André Schleife

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.165401

Molecular Functionalization of Chemically Active Defects in WSe2 for Enhanced Opto‐Electronics

Yuda Zhao, Sai Manoj Gali, Can Wang, Anton Pershin, Amine Slassi, David Beljonne and Paolo Samorì

Adv Funct Materials, 2020, 30
DOI: 10.1002/adfm.202005045

Structural and electronic changes in graphite fluorides as a function of fluorination rate: An XRS, PDF and DFT study

C. Cavallari, M. Brunelli, S. Radescu, M. Dubois, N. Batisse, G.B.M. Vaughan, H.E. Fischer and V. Pischedda

Carbon, 2019, 147, 1
DOI: 10.1016/j.carbon.2019.02.053

Enhancing CO2 Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways

Shunnian Wu, W. P. Cathie Lee, Hashan N. Thenuwara, Xu Li and Ping Wu

Biomimetics, 2024, 10, 9
DOI: 10.3390/biomimetics10010009

Electromechanical Characteristics by a Vertical Flip of C70 Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods

Jong Woan Choi, Changhoon Lee, Eiji Osawa, Ji Young Lee, Jung Chul Sur and Kee Hag Lee

Nanomaterials, 2021, 11, 2995
DOI: 10.3390/nano11112995

Highly selective zinc ion removal by the synergism of functional groups and defects from N, S co-doped biochar

Changlin Wang, Santosh Adhikari, Yuqi Li, Mingjian Wen and Yang Wang

Separation and Purification Technology, 2025, 354, 129446
DOI: 10.1016/j.seppur.2024.129446

Strain dependent properties of the Bi2Sr2CaCu2O8 superconductor: an ab initio study

Carla Yelpo, Sofía Favre, Daniel Ariosa and Ricardo Faccio

Phys. Scr., 2025, 100, 035919
DOI: 10.1088/1402-4896/adaf60

Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations

Patrick Bleiziffer, Kay Schaller and Sereina Riniker

J. Chem. Inf. Model., 2018, 58, 579
DOI: 10.1021/acs.jcim.7b00663

Identify Survived Key Features and Relevant Mechanisms for Designing High-Entropy Carbides via AI or Machine Learning

Dong Zhang and Dongyang Li

J. Chem. Inf. Model., 2025, 65, 10141
DOI: 10.1021/acs.jcim.5c01731

Tuning the Hematite (110) Surface Properties To Enhance Its Efficiency in Photoelectrochemistry

Agata Podsiadły-Paszkowska, Ionut Tranca and Bartłomiej M. Szyja

J. Phys. Chem. C, 2019, 123, 5401
DOI: 10.1021/acs.jpcc.8b10872

Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)

Marvin Kloß, Michael Beerbaum, Dominik Baier, Christian Weinberger, Frederik Zysk, Hossam Elgabarty, Thomas D. Kühne and Michael Tiemann

Adv Materials Inter, 2024, 11
DOI: 10.1002/admi.202400476

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin and Berend Smit

J. Chem. Theory Comput., 2019, 15, 382
DOI: 10.1021/acs.jctc.8b00669

Gaseous CO2 Coupling with N-Containing Intermediates for Key C–N Bond Formation during Urea Production from Coelectrolysis over Cu

Guo-Lin Yang, Chi-Tien Hsieh, Yeu-Shiuan Ho, Tung-Chun Kuo, Youngkook Kwon, Qi Lu and Mu-Jeng Cheng

ACS Catal., 2022, 12, 11494
DOI: 10.1021/acscatal.2c02346

Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling

Filip Formalik, Kaihang Shi, Faramarz Joodaki, Xijun Wang and Randall Q. Snurr

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202308130

Activating Nitrogen for Electrochemical Ammonia Synthesis via an Electrified Transition-Metal Dichalcogenide Catalyst

Taylor J. Aubry, Jacob M. Clary, Elisa M. Miller, Derek Vigil-Fowler and Jao van de Lagemaat

J. Phys. Chem. C, 2024, 128, 7063
DOI: 10.1021/acs.jpcc.3c08230

DFT study of ethanol adsorption on CaO(0 0 1) surface

V. Orazi, A. Juan, E.A. González, Jorge M. Marchetti and P.V. Jasen

Applied Surface Science, 2020, 500, 144254
DOI: 10.1016/j.apsusc.2019.144254

Stabilizing Perovskite Light‐Emitting Diodes by Incorporation of Binary Alkali Cations

Nan Li, Lei Song, Yongheng Jia, Yifan Dong, Fangyan Xie, Liduo Wang, Shuxia Tao and Ni Zhao

Advanced Materials, 2020, 32
DOI: 10.1002/adma.201907786

Cation-Dependent Multielectron Kinetics of Metal Oxide Splitting

Jaclyn R. Lunger, Naomi Lutz, Jiayu Peng, Michal Bajdich and Yang Shao-Horn

Chem. Mater., 2022, 34, 3872
DOI: 10.1021/acs.chemmater.2c00602

In silico investigation of herbicide release from intercalated layered double hydroxides

Sergio R. Tavares, Pedro Ivo R. Moraes and Alexandre A. Leitão

Applied Clay Science, 2024, 254, 107377
DOI: 10.1016/j.clay.2024.107377

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts Supported by TiO2

Mengru Li, Sung Sakong and Axel Groß

ACS Catal., 2021, 11, 7411
DOI: 10.1021/acscatal.1c01406

Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs

Yeongsu Cho, Jakob Teetz and Heather J. Kulik

J. Chem. Inf. Model., 2025, 65, 3451
DOI: 10.1021/acs.jcim.4c02044

Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions

Siddarth K. Achar, Leonardo Bernasconi and J. Karl Johnson

Nanomaterials, 2023, 13, 1853
DOI: 10.3390/nano13121853

Radiation‐Induced Defects in Uranyl Trinitrate Solids

Samantha J. Kruse, Harindu Rajapaksha, Jay A. LaVerne, Sara E. Mason and Tori Z. Forbes

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202400956

First principle studies of oxygen reduction reaction on N doped graphene: Impact of N concentration, position and co-adsorbate effect

Isabela-Costinela Man, Ionut Trancă and Stefan-Gabriel Soriga

Applied Surface Science, 2020, 510, 145470
DOI: 10.1016/j.apsusc.2020.145470

Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation

Aleksei Vasilievich Goncharov and Chibisov Andrey Nikolaevich

Advcd Theory and Sims, 2023, 6
DOI: 10.1002/adts.202200816

Electrolyte reactivity, oxygen states, and degradation mechanisms of nickel-rich cathodes

M.D. Hashan C. Peiris, Diana Liepinya, Hao Liu and Manuel Smeu

Cell Reports Physical Science, 2024, 5, 102039
DOI: 10.1016/j.xcrp.2024.102039

On the Design of the Metal–Support Interface in Methanol Electrocatalytic Oxidation

Bartłomiej M. Szyja and Joanna Zasada

Crystal Growth & Design, 2024, 24, 8709
DOI: 10.1021/acs.cgd.3c01466

Discovery of Clustered-P1 Borophene and Its Application as the Lightest High-Performance Transistor

Sirsha Guha, Arnab Kabiraj and Santanu Mahapatra

ACS Appl. Mater. Interfaces, 2023, 15, 3182
DOI: 10.1021/acsami.2c20055

Multi-Level Computational Screening of in Silico Designed MOFs for Efficient SO2 Capture

Hakan Demir and Seda Keskin

J. Phys. Chem. C, 2022, 126, 9875
DOI: 10.1021/acs.jpcc.2c00227

Low-symmetry polymorph of GaP upends bonding paradigms of metallic high-pressure III–V compounds

Barbara Lavina, Enrique Zanardi, Andrés Mujica, Hyunchae Cynn, Yue Meng, Vitali Prakapenka and Jesse S. Smith

Materials Today Physics, 2025, 53, 101686
DOI: 10.1016/j.mtphys.2025.101686

Reactivity descriptors of diverse copper-oxo species on ZSM-5 zeolite towards methane activation

Guiru Wang, Wei Chen, Ling Huang, Zhiqiang Liu, Xianyong Sun and Anmin Zheng

Catalysis Today, 2019, 338, 108
DOI: 10.1016/j.cattod.2019.05.007

D–MOPH–25: diverse MOF–molecule pairs for Henry’s constants prediction*

Sihoon Choi, David S Sholl and Andrew J Medford

Mach. Learn.: Sci. Technol., 2025, 6, 035058
DOI: 10.1088/2632-2153/ae0241

Electronic metal-support interactions and their promotional effect on CO2 methanation on Ru/ZrO2 catalysts

Shilong Chen, Ali M. Abdel-Mageed, Mengru Li, Sebastian Cisneros, Joachim Bansmann, Jabor Rabeah, Angelika Brückner, Axel Groß and R. Jürgen Behm

Journal of Catalysis, 2021, 400, 407
DOI: 10.1016/j.jcat.2021.06.028

Proximity Effects in Electronic Metal–Support Interactions: O-Vacancy Formation and CO Adsorption on Ru/ZrO2 Model Catalysts

Mengru Li, Axel Groß and R. Jürgen Behm

ACS Catal., 2025, 15, 7153
DOI: 10.1021/acscatal.5c00519

Nonadiabatic molecular dynamics simulations of charge transport in a covalent organic framework

David Beljonne, David Cornil, Sai Manoj Gali, Zihan Liu, Linjun Wang, Jesús Cerdá and Samuele Giannini

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0325053

Prediction of polarization vortices, charge modulation, flat bands, and moiré magnetism in twisted oxide bilayers

Naafis Ahnaf Shahed, Kartik Samanta, Mohamed Elekhtiar, Kai Huang, Chang-Beom Eom, Mark S. Rzchowski, Kirill D. Belashchenko and Evgeny Y. Tsymbal

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.195420

Water dissociation in CNT-supported IrO2 nanoparticles

José Luis Nuñez, Gustavo Daniel Belletti, Frederik Tielens and Paola Quaino

J. Phys.: Condens. Matter, 2025, 37, 225302
DOI: 10.1088/1361-648X/add2c0

Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Thomas Ludwig, Joseph A. Gauthier, Colin F. Dickens, Kristopher S. Brown, Stefan Ringe, Karen Chan and Jens K. Nørskov

J. Phys. Chem. C, 2020, 124, 24765
DOI: 10.1021/acs.jpcc.0c07004

Synergy between Defects, Photoexcited Electrons, and Supported Single Atom Catalysts for CO2 Reduction

Junbo Chen, Satish Kumar Iyemperumal, Thomas Fenton, Alexander Carl, Ronald Grimm, Gonghu Li and N. Aaron Deskins

ACS Catal., 2018, 8, 10464
DOI: 10.1021/acscatal.8b02372

Correlation-induced magnetism in substrate-supported 2D metal-organic frameworks

Bernard Field, Agustin Schiffrin and Nikhil V. Medhekar

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00918-0

Structural, thermodynamic, mechanical, and electronic properties of HfNbTaTiMoX (X = V,Fe,Zr,Re) high-entropy alloys

Himani Yadav, Anthony C. Iloanya and Chinedu E. Ekuma

Journal of Alloys and Compounds, 2026, 1051, 186108
DOI: 10.1016/j.jallcom.2026.186108

Nitrate-to-Ammonia Electroconversion at Neutral pH on Polycrystalline Vanadium Sulfide Derived from Vanadium Disulfide

Logan M. Wilder, Taylor J. Aubry, Carter S. Gerke, O. Quinn Carvalho, Jonathan R. Thurston, Michael F. Toney, Michelle A. Smeaton, Jao van de Lagemaat and Elisa M. Miller

ACS Appl. Energy Mater., 2025, 8, 9407
DOI: 10.1021/acsaem.5c01047

Theoretical Study of Hydrogen Adsorption on Au@Pd Icosahedral Nanoparticle

M. G. Sandoval, R. Luna, G. Brizuela, Aline O. Pereira, C. R. Miranda and P. Jasen

J. Phys. Chem. C, 2017, 121, 8613
DOI: 10.1021/acs.jpcc.7b00286

Co2 Activation and Dissociation Over Ag(111) Surfaces in the Presence of Surface Charge Density: A Static Gas Phase Dft Study

Mario Sandoval, Jaspreet Walia, Mohamed E. Houache, Yaser Abu-Lebdeh, Pierre Berini, Ricardo Faccio and Arnaud Weck

SSRN Journal, 2022
DOI: 10.2139/ssrn.4194488

Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening

Shubham Jamdade, Rishi Gurnani, Hanjun Fang, Salah Eddine Boulfelfel, Rampi Ramprasad and David S. Sholl

Ind. Eng. Chem. Res., 2023, 62, 1927
DOI: 10.1021/acs.iecr.2c03544

Influence of Impurities on Adhesion at the TiAl/Al2O3 Interface

A. V. Bakulin, A. S. Kulkov and S. E. Kulkova

J. Exp. Theor. Phys., 2023, 137, 362
DOI: 10.1134/S1063776123090030

CO2/CH4 mixed-gas separation in PIM-1 at high pressures: Bridging atomistic simulations with process modeling

Marcel Balçık, S. Birgül Tantekin-Ersolmaz, Ingo Pinnau and M. Göktuğ Ahunbay

Journal of Membrane Science, 2021, 640, 119838
DOI: 10.1016/j.memsci.2021.119838

DFT study of cadmium removal from water using activated carbon

A.J. González Fá, C.R. Luna, W. Reimers, P. Bechthold, J.M. Marchetti and A. Juan

Materials Today Communications, 2026, 50, 114600
DOI: 10.1016/j.mtcomm.2025.114600

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Srinivasu Kancharlapalli, Arun Gopalan, Maciej Haranczyk and Randall Q. Snurr

J. Chem. Theory Comput., 2021, 17, 3052
DOI: 10.1021/acs.jctc.0c01229

High uptake and fixation ability of BC monolayer for CO and NO toxic gases: a computational analysis

Cagil Kaderoglu, Ethem Akturk and Handan Arkin

J Mater Sci, 2021, 56, 18566
DOI: 10.1007/s10853-021-06524-7

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu5S3

Jincheng Yue, Jiongzhi Zheng, Junda Li, Siqi Guo, Wenling Ren, Han Liu, Yanhui Liu and Tian Cui

ACS Appl. Mater. Interfaces, 2024
DOI: 10.1021/acsami.4c02097

Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method

Farnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, Leila Pujal, Toon Verstraelen, Patrick Bultinck, Esteban Vöhringer-Martinez and Paul W. Ayers

J. Chem. Theory Comput., 2024, 20, 9939
DOI: 10.1021/acs.jctc.4c01077

DFT study of methanol adsorption on PtCo(111)

V. Orazi, P. Bechthold, P.V. Jasen, R. Faccio, M.E. Pronsato and E.A. González

Applied Surface Science, 2017, 420, 383
DOI: 10.1016/j.apsusc.2017.05.159

Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study

R.E. Ambrusi, Y. Robein, M.E. Pronsato and G. Brizuela

Computational and Theoretical Chemistry, 2024, 1231, 114417
DOI: 10.1016/j.comptc.2023.114417

Computational Investigation of Metal Oxides as Candidate Hydrogen Storage Materials

Rebecca B. Goncalves, Randall Q. Snurr and Joseph T. Hupp

J. Phys. Chem. C, 2022, 126, 18661
DOI: 10.1021/acs.jpcc.2c04556

Ruthenium decorated single walled carbon nanotube for molecular hydrogen storage: A first-principle study

Valeria Verdinelli, Alfredo Juan and Estefania German

International Journal of Hydrogen Energy, 2019, 44, 8376
DOI: 10.1016/j.ijhydene.2019.02.004

The adsorption of ethyl formate on CaO: A DFT study

P. Bechthold, J. Juan, A. Juan and J.M. Marchetti

Journal of Physics and Chemistry of Solids, 2024, 185, 111780
DOI: 10.1016/j.jpcs.2023.111780

DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes

Valeria Orazi, Rubén Eduardo Ambrusi, Alejandro Morelli, Alfredo Juan and Jorge Mario Marchetti

Materials, 2024, 17, 6236
DOI: 10.3390/ma17246236

Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts

Romain Réocreux, E. Charles H. Sykes, Angelos Michaelides and Michail Stamatakis

J. Phys. Chem. Lett., 2022, 13, 7314
DOI: 10.1021/acs.jpclett.2c01519

Assessing the Role of Composition and Size Effects in the Hydrogen Evolution Reaction on NimPdn–m Clusters (n = 13 and 27)

Tiago M. Souza, Henrique A. B. Fonseca, Juarez L. F. Da Silva and Breno R. L. Galvão

ACS Omega, 2025, 10, 45471
DOI: 10.1021/acsomega.5c05544

Azapentacene Derivative Thin Film Growth on TiO2(110): Morphology and Electronics

W. Bełza, K. Szajna, K. Cieślik, M. Kratzer, A. Matković, M. Krawiec, O. Siri, C. Teichert and F. Krok

J. Phys. Chem. C, 2025, 129, 12977
DOI: 10.1021/acs.jpcc.5c01435

Giant Tunability of Charge Transport in 2D Inorganic Molecular Crystals by Pressure Engineering

Xin Feng, Kejun Bu, Teng Liu, Songhao Guo, Zongdong Sun, Tonghuan Fu, Yongshan Xu, Kailang Liu, Sijie Yang, Yinghe Zhao, Huiqiao Li, Xujie Lü and Tianyou Zhai

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202217238

Theoretical studies on the initial oxidation of metallic lithium anodes

Matthias van den Borg, Daniel Gaissmaier, Edwin Knobbe, Donato Fantauzzi and Timo Jacob

Applied Surface Science, 2021, 555, 149447
DOI: 10.1016/j.apsusc.2021.149447

Synthesis, Characterization, and Density Functional Theory Investigation of the Solid-State [UO2Cl4(H2O)]2– Complex

Harindu Rajapaksha, Sara E. Mason and Tori Z. Forbes

Inorg. Chem., 2023, 62, 14318
DOI: 10.1021/acs.inorgchem.3c01725

Identifying the Critical Surface Descriptors for the Negative Slopes in the Adsorption Energy Scaling Relationships via Density Functional Theory and Compressed Sensing

Swetarekha Ram, Seung-Cheol Lee and Satadeep Bhattacharjee

J. Phys. Chem. Lett., 2021, 12, 9791
DOI: 10.1021/acs.jpclett.1c02356

Unveiling the role of oxygen in SiC/Fe interfacial adhesion: a combined experimental and DFT study

M. Patrignani, J.S. Weber, P. Bechthold, E.A. Gonzalez, C.I. Sainz Díaz, M.G. Sandoval, C.A. Figueroa and P.V. Jasen

Applied Surface Science, 2026, 736, 166779
DOI: 10.1016/j.apsusc.2026.166779

Phonon transport anomaly in metavalent bonded materials: contradictory to the conventional theory

Mohammed Al-Fahdi, Xiaoliang Zhang and Ming Hu

J Mater Sci, 2021, 56, 18534
DOI: 10.1007/s10853-021-06540-7

Synergistic enhancement of CO2 adsorption in multi-modified MOFs: Structure-performance relationship of electrostatic interaction and exposure site

Zili Fan, Yutong Wang, Menghan Yuan, Xinming Zhou, Zhiyao Duan and Hui Fu

Journal of Environmental Chemical Engineering, 2026, 14, 122547
DOI: 10.1016/j.jece.2026.122547

PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials Based on Crystal Graph Convolution Networks

Guobin Zhao and Yongchul G. Chung

J. Chem. Theory Comput., 2024, 20, 5368
DOI: 10.1021/acs.jctc.4c00434

Atomic Charge Schemes Comparison for Fe Single Atom in Graphitic Carbon: Insights from Quantum Simulations and Machine Learning

Zhiyu Wang, Jirui Jin and Mingjie Liu

J. Phys. Chem. C, 2023, 127, 17345
DOI: 10.1021/acs.jpcc.3c02475

Electronic stopping of iron for protons and helium ions from first-principles calculations

Xu-Dong Zhao, Fei Mao and Huiqiu Deng

Phys. Rev. A, 2024, 109
DOI: 10.1103/PhysRevA.109.032807

Mechanistic insights into the catalytic hydrogenation of furfural derivatives over Pd and Pt catalysts

Max Quayle, Zhuoli Wu, Marc Pera-Titus and Alberto Roldan

Journal of Catalysis, 2026, 456, 116774
DOI: 10.1016/j.jcat.2026.116774

Giant Tunability of Charge Transport in 2D Inorganic Molecular Crystals by Pressure Engineering

Xin Feng, Kejun Bu, Teng Liu, Songhao Guo, Zongdong Sun, Tonghuan Fu, Yongshan Xu, Kailang Liu, Sijie Yang, Yinghe Zhao, Huiqiao Li, Xujie Lü and Tianyou Zhai

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202217238

Pressure-induced remarkable four-phonon interaction and enhanced thermoelectric conversion efficiency in CuInTe2

Jincheng Yue, Siqi Guo, Junda Li, Jiahui Zhao, Chen Shen, Hongbin Zhang, Yanhui Liu and Tian Cui

Materials Today Physics, 2023, 39, 101283
DOI: 10.1016/j.mtphys.2023.101283

The Catalytic Mechanism of Pdx2 Glutaminase Driven by a Cys‐His‐Glu Triad: A Computational Study

André F. Pina, Sérgio F. Sousa and Nuno M. F. S. A. Cerqueira

ChemBioChem, 2022, 23
DOI: 10.1002/cbic.202100555

Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation

Bohdan Andriyevsky, Nathalie Tarrat, Juan Cortés and Johann Christian Schön

R. Soc. open sci., 2022, 9
DOI: 10.1098/rsos.220436

Design, Synthesis, and Characterization of Metal–Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants

Jonathan P. Ruffley, Isabella Goodenough, Tian-Yi Luo, Melissandre Richard, Eric Borguet, Nathaniel L. Rosi and J. Karl Johnson

J. Phys. Chem. C, 2019, 123, 19748
DOI: 10.1021/acs.jpcc.9b05574

The lithiation mechanism of ultrathin 2D ZnO systems working as anode materials for lithium-ion batteries: From Wurtzite to graphene-like structures

Fernando Pignanelli, Mariano Romero, Ricardo Faccio and Álvaro W. Mombrú

Surfaces and Interfaces, 2024, 46, 103997
DOI: 10.1016/j.surfin.2024.103997

Effect of hydrostatic strain on the electronic transport properties of CsPbI3

G.R. Berdiyorov, M.A. Carignano and M.E. Madjet

Computational Materials Science, 2017, 137, 314
DOI: 10.1016/j.commatsci.2017.05.046

Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites

Israel C. Ribeiro, Pedro Ivo R. Moraes, Albert F. B. Bittencourt and Juarez L. F. Da Silva

J. Phys. Chem. C, 2023, 127, 13667
DOI: 10.1021/acs.jpcc.3c01894

pyCOFBuilder: A Python Package for Automated Creation of Covalent Organic Framework Models Based on the Reticular Approach

Felipe L. Oliveira and Pierre M. Esteves

J. Chem. Inf. Model., 2024, 64, 3278
DOI: 10.1021/acs.jcim.3c01918

Interfacial Engineering of MOF-Based Mixed Matrix Membrane through Atomistic Simulations

Ravi C. Dutta and Suresh K. Bhatia

J. Phys. Chem. C, 2020, 124, 594
DOI: 10.1021/acs.jpcc.9b09384

Native Point Defects in Monolayer Hexagonal Boron Phosphide from First Principles

Zijiang Luo, Yuandong Ma, Xiuzhang Yang, Bing Lv, Zhibin Gao, Zhao Ding and Xuefei Liu

Journal of Elec Materi, 2020, 49, 5782
DOI: 10.1007/s11664-020-08357-7

Influence of Impurities on Adhesion at the TiAl/Al₂O₃ Interface

A. V. Bakulin, A. S. Kul'kov and S. E. Kul'kova

Žurnal èksperimentalʹnoj i teoretičeskoj fiziki, 2023, 164, 420
DOI: 10.31857/S0044451023090110

Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

Qiyuan Ruan, Xingfu Li and Boris I. Yakobson

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202408536

utils4VASP: Setup and Evaluation of Electronic Structure and Machine-Learned Interatomic Potential Simulations with VASP

Julien Steffen, Andreas Mölkner and Maximilian A. Bechtel

J. Chem. Theory Comput., 2025, 21, 11721
DOI: 10.1021/acs.jctc.5c01491

Theoretical study of a Ti4 cluster interacting with B-doped and non-doped multivacancy graphene

R.E. Ambrusi, V. Orazi, A. Morelli, J.M. Marchetti and A. Juan

Physica B: Condensed Matter, 2024, 683, 415875
DOI: 10.1016/j.physb.2024.415875

Computer-Aided Discovery of MOFs with Calixarene-Analogous Microenvironment for Exceptional SF6 Capture

Jiahao Ren, Miao Chang, Wenjiang Zeng, Yuanhua Xia, Dahuan Liu, Guillaume Maurin and Qingyuan Yang

Chem. Mater., 2021, 33, 5108
DOI: 10.1021/acs.chemmater.1c01139

Mechanocatalytic formation of lubricious films on Pt–Au from ethanol and isopropanol vapor

Camille E. Edwards, Tomas F. Babuska, Nicolas Molina, N. Scott Bobbitt, Michael Chandross, John F. Curry and Filippo Mangolini

Carbon, 2026, 247, 120990
DOI: 10.1016/j.carbon.2025.120990

Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields

Hanjun Fang, Alan S.S. Daou, Salah Eddine Boulfelfel, John M. Findley, Peter I. Ravikovitch and David S. Sholl

J. Phys. Chem. C, 2023, 127, 23941
DOI: 10.1021/acs.jpcc.3c06115

Hybrid and resonant states originated by the stabilization of borophene’s single χ6 polymorph on Ir(111)

Aldo Ugolotti, Marc G. Cuxart, Daniele Perilli, Willi Auwärter and Cristiana Di Valentin

npj 2D Mater Appl, 2025, 9
DOI: 10.1038/s41699-025-00631-8

Atomistic Insight into the Hydration States of Layered Double Hydroxides

Xuejiao Li, Tim Würger, Christian Feiler, Robert H. Meißner, Maria Serdechnova, Carsten Blawert and Mikhail L. Zheludkevich

ACS Omega, 2022, 7, 12412
DOI: 10.1021/acsomega.2c01115

On the theoretical study of the structure of a starch-based biopolymer

Pedro J Díaz, Óscar Olvera and Alicia Cid

J. Phys.: Conf. Ser., 2022, 2307, 012060
DOI: 10.1088/1742-6596/2307/1/012060

Trends in the oxygen adsorption energy derived from the thermodynamic potential model for the oxygen evolution reaction

Isabela-Costinela Man and Ionut Tranca

Catalysis Today, 2025, 443, 114963
DOI: 10.1016/j.cattod.2024.114963

Metal–Organic Framework-Based Single-Molecule SF6 Trap for Record SF6 Capture

Miao Chang, Tongan Yan, Yan Wei, Jie-Xin Wang, Dahuan Liu and Jian-Feng Chen

Chem. Mater., 2022, 34, 9134
DOI: 10.1021/acs.chemmater.2c02004

Simulation and Machine Learning-Integrated Investigation of Double-Linker MOFs for the Separation of CF4 from CH4 and N2

Hakan Demir and Ilknur Erucar

Ind. Eng. Chem. Res., 2024, 63, 12605
DOI: 10.1021/acs.iecr.4c01222

Exploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces

Arka Prava Sarkar, Rahul Sahu, Sandip Giri, Anakuthil Anoop and Sandeep K. Reddy

Langmuir, 2025, 41, 3187
DOI: 10.1021/acs.langmuir.4c03883

Structural Integrities of Symmetric and Unsymmetric trans-Bis-pyridyl Ethylene Powders Exposed to Gamma Radiation: Packing and Electronic Considerations Assisted by Electron Diffraction

Samantha J. Kruse, Pierre Le Magueres, Eric W. Reinheimer, Tori Z. Forbes and Leonard R. MacGillivray

Crystal Growth & Design, 2024, 24, 8899
DOI: 10.1021/acs.cgd.4c00895

Theoretical study of the adsorption of methyl formate on the MgO (100) surface

R.E. Ambrusi, J. Juan and J.M. Marchetti

Applied Surface Science Advances, 2025, 28, 100794
DOI: 10.1016/j.apsadv.2025.100794

Growth and NO2 gas sensing mechanisms of vertically aligned 2D SnS2 flakes by CVD: Experimental and DFT studies

Ashok Kumar, Neelu Sharma, Akash Popat Gutal, Deepu Kumar, Pradeep Kumar, Manikandan Paranjothy and Mahesh Kumar

Sensors and Actuators B: Chemical, 2022, 353, 131078
DOI: 10.1016/j.snb.2021.131078

Metavalent bonding induced abnormal phonon transport in diamondlike structures: Beyond conventional theory

Loay Elalfy, Denis Music and Ming Hu

Phys. Rev. B, 2021, 103
DOI: 10.1103/PhysRevB.103.075203

Mechanistic Study on the Origin of the Trans Selectivity in Alkyne Semihydrogenation by a Heterobimetallic Rhodium–Gallium Catalyst in a Metal–Organic Framework

Sai Puneet Desai, Jingyun Ye, Timur Islamoglu, Omar K. Farha and Connie C. Lu

Organometallics, 2019, 38, 3466
DOI: 10.1021/acs.organomet.9b00331

Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study

Christopher Kessler, Robin Schuldt, Sebastian Emmerling, Bettina V. Lotsch, Johannes Kästner, Joachim Gross and Niels Hansen

Microporous and Mesoporous Materials, 2022, 336, 111796
DOI: 10.1016/j.micromeso.2022.111796

Atomic Environments in N-Containing Graphitic Carbon Probed by First-Principles Calculations and Solid-State Nuclear Magnetic Resonance

Ziyang Wei, Shona M. Becwar, Bradley F. Chmelka and Philippe Sautet

J. Phys. Chem. C, 2021, 125, 8779
DOI: 10.1021/acs.jpcc.1c00511

The Impact of Missing Linker Defects in UiO-66 on Adsorption and Diffusion of Isopropyl Alcohol

Chinmay V. Mhatre, Jacob J. Wardzala, Madeleine C. Oliver, Meiirbek Islamov, Paul Boone, Christopher Wilmer, Liangliang Huang and J. Karl Johnson

J. Phys. Chem. C, 2024, 128, 13577
DOI: 10.1021/acs.jpcc.4c02982

Computational simulation study on adsorption and separation of CH4/H2 in five higher-valency covalent organic frameworks

Xiao-Dong Li, Peng-hui Yang, Xiao-Yu Huang, Xiu-Ying Liu, Jing-Xin Yu and Zheng Chen

Materials Today Communications, 2022, 33, 104374
DOI: 10.1016/j.mtcomm.2022.104374

A DFT study of lithium intercalation and metallization on oxygen-vacancy containing TiO2(110)

J. Juan, M.G. Sandoval, P. Bechthold, E.A. González and P.V. Jasen

Applied Surface Science Advances, 2025, 26, 100704
DOI: 10.1016/j.apsadv.2025.100704

Structure and Piezoelectricity Due to B Site Cation Variation in ABn+Cln+2Hybrid Histammonium Chlorometallate Materials

Michael Wells, Jacob Hempel, Santosh Adhikari, Qingping Wang, Daniel Allen, Alison Costello, Chris Bowen, Sean Parkin, Christopher Sutton and Aron J. Huckaba

Inorg. Chem., 2022, 61, 17746
DOI: 10.1021/acs.inorgchem.2c02994

Effect of Composition and Local Environment on CO2 Adsorption on Nickel and Magnesium Oxide Solid Solutions

Anyang Peng, Andrew S. Rosen, Randall Q. Snurr and Harold H. Kung

J. Phys. Chem. C, 2022, 126, 19705
DOI: 10.1021/acs.jpcc.2c05799

A theoretical study of the functionalized carbon dots surfaces binding with silver nanostructures

Y. Robein, R.E. Ambrusi, M.E. Pronsato, M.S. Di Nezio and G. Brizuela

Computational and Theoretical Chemistry, 2023, 1223, 114087
DOI: 10.1016/j.comptc.2023.114087

Reverse Engineering Atomic Densities for Charge Model 5 (CM5) to Compute Atomic Properties Beyond Charges

Farnaz Heidar-Zadeh and Omid Hosseinzadeh

J. Phys. Chem. Lett., 2026, 17, 2841
DOI: 10.1021/acs.jpclett.5c04003

A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy

Salah Eddine Boulfelfel, John M. Findley, Hanjun Fang, Alan S. S. Daou, Peter I. Ravikovitch and David S. Sholl

J. Phys. Chem. C, 2021, 125, 26832
DOI: 10.1021/acs.jpcc.1c07790

Role of Oxygen and Fluorine in Passivation of the GaSb(111) Surface Depending on Its Termination

Alexander V. Bakulin, Lora S. Chumakova, Aleksandr V. Korchuganov and Svetlana E. Kulkova

Crystals, 2022, 12, 477
DOI: 10.3390/cryst12040477

Effect of O-Vacancy Concentration and Proximity on Electronic Metal–Support Interactions: Ru/ZrO2 Catalysts

Mengru Li, Axel Groß and R. Jürgen Behm

ACS Catal., 2022, 12, 10065
DOI: 10.1021/acscatal.2c03332

Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis

Roderigh Y. Rohling, Ionut C. Tranca, Emiel J. M. Hensen and Evgeny A. Pidko

J. Phys. Chem. C, 2019, 123, 2843
DOI: 10.1021/acs.jpcc.8b08934

Systematic assessment of generic force fields for CO2 adsorption in metal-organic frameworks

Connaire McCready, Khadija Asif, Rhys Blaney, José R.B. Gomes, Ashleigh Fletcher and Miguel Jorge

Microporous and Mesoporous Materials, 2025, 397, 113788
DOI: 10.1016/j.micromeso.2025.113788

First-Principles Study of the Adsorption and Depolymerization Mechanisms of Sodium Silicate on Iron Surfaces at High Temperature

Nam V. Tran, A. Kiet Tieu, Hongtao Zhu, Huong T. T. Ta, Thi D. Ta and Ha M. Le

J. Phys. Chem. C, 2018, 122, 20827
DOI: 10.1021/acs.jpcc.8b06073

Interactions of Water with Pristine and Defective MoS2

N. Scott Bobbitt and Michael Chandross

Langmuir, 2022, 38, 10419
DOI: 10.1021/acs.langmuir.2c01057

Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study

Kanchan Ulman, Emiliano Poli, Nicola Seriani, Simone Piccinin and Ralph Gebauer

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5047930

Novel phases and superconductivity of tin sulfide compounds

Joseph M. Gonzalez, Kien Nguyen-Cong, Brad A. Steele and Ivan I. Oleynik

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5018434

Two-Dimensional Metal–Organic Framework with Ultrahigh Water Stability for Separation of Acetylene from Carbon Dioxide and Ethylene

Shan-Qing Yang, Lei Zhou, Yabing He, Rajamani Krishna, Qiang Zhang, Yi-Feng An, Bo Xing, Ying-Hui Zhang and Tong-Liang Hu

ACS Appl. Mater. Interfaces, 2022, 14, 33429
DOI: 10.1021/acsami.2c09917

Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field

Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren and Trygve Helgaker

J. Chem. Theory Comput., 2023, 19, 1231
DOI: 10.1021/acs.jctc.2c01138

The Role of Surface Stoichiometry in the Activity of Doped Vanadia-Based Catalysts for the Selective Catalytic Reduction

Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma and Axel Groß

Top Catal, 2025, 68, 1934
DOI: 10.1007/s11244-025-02078-z

Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions

John M. Findley and David S. Sholl

J. Phys. Chem. C, 2021, 125, 24630
DOI: 10.1021/acs.jpcc.1c06924

CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

Jiamei Yu, Lin-Hua Xie, Jian-Rong Li, Yuguang Ma, Jorge M. Seminario and Perla B. Balbuena

Chem. Rev., 2017, 117, 9674
DOI: 10.1021/acs.chemrev.6b00626

Applications of large-scale density functional theory in biology

Daniel J Cole and Nicholas D M Hine

J. Phys.: Condens. Matter, 2016, 28, 393001
DOI: 10.1088/0953-8984/28/39/393001

The adsorption of oleic acid on CaO(100): A DFT study

M․ E․ Pronsato, G. Brizuela, R. Ambrusi, A. Juan and J․ M․ Marchetti

Applied Surface Science Advances, 2025, 29, 100853
DOI: 10.1016/j.apsadv.2025.100853

Multispecies-coadsorption-induced rapid preparation of graphene glass fiber fabric and applications in flexible pressure sensor

Kun Wang, Xiucai Sun, Shuting Cheng, Yi Cheng, Kewen Huang, Ruojuan Liu, Hao Yuan, Wenjuan Li, Fushun Liang, Yuyao Yang, Fan Yang, Kangyi Zheng, Zhiwei Liang, Ce Tu, Mengxiong Liu, Mingyang Ma, Yunsong Ge, Muqiang Jian, Wanjian Yin, Yue Qi and Zhongfan Liu

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-48958-y

Predicting partial atomic charges in siliceous zeolites

Jarod J. Wolffis, Danny E.P. Vanpoucke, Amit Sharma, Keith V. Lawler and Paul M. Forster

Microporous and Mesoporous Materials, 2019, 277, 184
DOI: 10.1016/j.micromeso.2018.10.028

Theoretical investigation of selective CF₄/N₂ adsorption by metal-doped two-dimensional COFs

Rui Zhao, Kun Shen, Xiangyu Yin, Zhen Lu, Kunqi Gao and Linxi Hou

Materials Today Communications, 2025, 46, 112708
DOI: 10.1016/j.mtcomm.2025.112708

Three-Dimensional Noncovalent Interaction Network within [NpO2Cl4]2– Coordination Compounds: Influence on Thermochemical and Vibrational Properties

Harindu Rajapaksha, Grant C. Benthin, Dmytro V. Kravchuk, Haley Lightfoot, Sara E. Mason and Tori Z. Forbes

Inorg. Chem., 2023, 62, 17265
DOI: 10.1021/acs.inorgchem.3c02502

Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk: A theoretical study

Julián Juan, Luciana Fernández-Werner, Pablo Bechthold, Paula V. Jasen, Ricardo Faccio and Estela A. González

Computational Materials Science, 2023, 228, 112344
DOI: 10.1016/j.commatsci.2023.112344

Predicting Partial Atomic Charges in Metal–Organic Frameworks: An Extension to Ionic MOFs

Thang D. Pham, Faramarz Joodaki, Filip Formalik and Randall Q. Snurr

J. Phys. Chem. C, 2024, 128, 17165
DOI: 10.1021/acs.jpcc.4c04879

DFT study of β-d-glucose adsorption on single-walled carbon nanotubes decorated with platinum. A bonding analysis

Alejandro J. González Fá, Valeria Orazi, Estela A. González, Alfredo Juan and Ignacio López-Corral

Applied Surface Science, 2017, 423, 542
DOI: 10.1016/j.apsusc.2017.05.227

The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees

Minsik Cho, Nitai Sylvetsky, Sarah Eshafi, Golokesh Santra, Irena Efremenko and Jan M. L. Martin

ChemPhysChem, 2020, 21, 688
DOI: 10.1002/cphc.202000040

Molecular simulation on hydrogen storage properties of five novel covalent organic frameworks with the higher valency

Lu-Ying Bian, Xiao-Dong Li, Xiao-Yu Huang, Peng-hui Yang, Yao-Dong Wang, Xiu-Ying Liu and Zheng Chen

International Journal of Hydrogen Energy, 2022, 47, 29390
DOI: 10.1016/j.ijhydene.2022.06.285

Phase Transformation Dynamics in Sulfate-Loaded Lanthanide Triphosphonates. Proton Conductivity and Application as Fillers in PEMFCs

Inés R. Salcedo, Rosario M. P. Colodrero, Montse Bazaga-García, M. López-González, Carmen del Río, Konstantinos Xanthopoulos, Konstantinos D. Demadis, Gary B. Hix, Aleksandra D. Furasova, Duane Choquesillo-Lazarte, Pascual Olivera-Pastor and Aurelio Cabeza

ACS Appl. Mater. Interfaces, 2021, 13, 15279
DOI: 10.1021/acsami.1c01441

Unraveling the influence of the topological structure and protonation of zeolites on the adsorption of nitrogen-containing waste gas

Chanyu Zhang, Yixin Qu and Hui Li

Chemical Engineering Science, 2023, 269, 118492
DOI: 10.1016/j.ces.2023.118492

Understanding CO2 Adsorption on a M1 (M2)-Promoted (Doped) MgO–CaO(100) Surface (M1 = Li, Na, K, and Rb, M2 = Sr): A DFT Theoretical Study

Jun Min Jang and Sung Gu Kang

ACS Sustainable Chem. Eng., 2019, 7, 16979
DOI: 10.1021/acssuschemeng.9b01223

Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models

Zhenzi Yu, Dylan M. Anstine, Salah Eddine Boulfelfel, Chenkai Gu, Coray M. Colina and David S. Sholl

ACS Appl. Mater. Interfaces, 2021, 13, 61305
DOI: 10.1021/acsami.1c20583

Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2

Chunyi Li, Zhenzi Yu, Kai Cui, J. R. Schmidt, David S. Sholl and Ryan P. Lively

J. Phys. Chem. C, 2022, 126, 21414
DOI: 10.1021/acs.jpcc.2c06518

Adsorption Site Screening on a PGM-Free Electrocatalyst: Insights from Grand Canonical Density Functional Theory

Jacob M. Clary and Derek Vigil-Fowler

J. Phys. Chem. C, 2023, 127, 16405
DOI: 10.1021/acs.jpcc.3c03498

Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)

Jincheng Yue, Yanhui Liu, Wenling Ren, Shuyao Lin, Chen Shen, Harish Kumar Singh, Tian Cui, Terumasa Tadano and Hongbin Zhang

Materials Today Physics, 2024, 41, 101340
DOI: 10.1016/j.mtphys.2024.101340

Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane

Jinjun Chen, Zonglin Gu, Jose Manuel Perez-Aguilar, Yanbo Luo, Kuifeng Tian and Yuqi Luo

Sci Rep, 2025, 15
DOI: 10.1038/s41598-024-84308-0

Observation of charge–transfer–driven antiferroelectricity in 3d-pyrochlore multiferroic Cu2OCl2

H.C. Wu, J.K. Yuan, K.D. Chandrasekhar, C.H. Lee, W.H. Li, C.W. Wang, J.M. Chen, J.-Y. Lin, H. Berger, T.W. Yen, S.M. Huang, C.W. Chu and H.D. Yang

Materials Today Physics, 2019, 8, 34
DOI: 10.1016/j.mtphys.2018.12.003

Ab Initio Study of Adsorption of Polymers on Metal–Organic Framework Surfaces

Sina Sadeghi and Joshua D. Howe

J. Phys. Chem. C, 2023, 127, 3715
DOI: 10.1021/acs.jpcc.2c07728

Immobilisation of diuron herbicide employing smectites

Daniel Moreno-Rodríguez, Ľuboš Jankovič and Eva Scholtzová

Materials Today Communications, 2022, 31, 103252
DOI: 10.1016/j.mtcomm.2022.103252

Enhanced Electrocatalytic CO2 Conversion to CH4 via Molecular Engineering on Copper Salphen Complexes

Qinglan Zhao, Yian Wang, Shangqian Zhu, Ernest P. Delmo, Yingdan Cui, Ting Lin, Ravi C. Dutta, Jiadong Li, Fei Xiao, Tiehuai Li, Yinuo Wang, Juhee Jang, Qiliang Wei, Guangyu Chen and Minhua Shao

J. Phys. Chem. C, 2022, 126, 17502
DOI: 10.1021/acs.jpcc.2c05522

Tuning hydrogen adsorption through synergy in non-noble bimetallic substrates

Pedro Ivo R. Moraes, Rafael L.H. Freire, Marina Medina, Juliana F. Brito, Lucia H. Mascaro and Juarez L.F. Da Silva

International Journal of Hydrogen Energy, 2026, 212, 153692
DOI: 10.1016/j.ijhydene.2026.153692

Study of CHF3/CH2F2 Adsorption Separation in TIFSIX-2-Cu-i

Shoudong Wang, Lei Zhou, Hongyun Qin, Zixu Dong, Haoyuan Li, Bo Liu, Zhilu Wang, Lina Zhang, Qiang Fu and Xia Chen

Molecules, 2024, 29, 1721
DOI: 10.3390/molecules29081721

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Andrew S. Rosen, Shaelyn M. Iyer, Debmalya Ray, Zhenpeng Yao, Alán Aspuru-Guzik, Laura Gagliardi, Justin M. Notestein and Randall Q. Snurr

Matter, 2021, 4, 1578
DOI: 10.1016/j.matt.2021.02.015

Computational materials chemistry for carbon capture using porous materials

Abhishek Sharma, Runhong Huang, Ateeque Malani and Ravichandar Babarao

J. Phys. D: Appl. Phys., 2017, 50, 463002
DOI: 10.1088/1361-6463/aa87e9

A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy

John M. Findley, Salah Eddine Boulfelfel, Hanjun Fang, Giovanni Muraro, Peter I. Ravikovitch and David S. Sholl

J. Phys. Chem. C, 2021, 125, 8418
DOI: 10.1021/acs.jpcc.1c00943

In silico study of adsorption of oxide gases by MN4 (M = Be, Mg) monolayers

Vidit B. Zala, Rishit S. Shukla, Asadollah Bafekry, Sanjeev K. Gupta and P.N. Gajjar

Applied Surface Science, 2022, 605, 154711
DOI: 10.1016/j.apsusc.2022.154711

DFT study of adsorption and potential detection of carbonyl fluoride on B-doped aluminum nitride nanosheets

A.J. González Fá, C.R. Luna, J.M. Marchetti and I. López-Corral

Applied Surface Science, 2025, 680, 161285
DOI: 10.1016/j.apsusc.2024.161285

Solvation Free Energies of Ion Dissociations in Dichloromethane: En Route to Accurate Computations

Adélaïde Savoy, Eno Paenurk, Robert Pollice, Philippe H. Hünenberger and Peter Chen

J. Phys. Chem. B, 2025, 129, 6276
DOI: 10.1021/acs.jpcb.5c01446

Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites

Jifeng Sun, Hanjun Fang, Peter I. Ravikovitch and David S. Sholl

J. Phys. Chem. C, 2020, 124, 668
DOI: 10.1021/acs.jpcc.9b09693

Ab Initio Simulations on the Structure and Properties of Supported Core–Shell Pt Nanoparticles on Single-Layer MoS2

Gabriele Boschetto and Aida Todri-Sanial

J. Phys. Chem. C, 2023, 127, 24666
DOI: 10.1021/acs.jpcc.3c05926

Discovery of anion‐pillared metal–organic frameworks for efficient SO2/CO2 separation via computational screening

Jiahao Ren, Wenjiang Zeng, Yunpan Ying, Dahuan Liu and Qingyuan Yang

AIChE Journal, 2024, 70
DOI: 10.1002/aic.18351

Selective sorption of oxygen and nitrous oxide by an electron donor-incorporated flexible coordination network

Mohana Shivanna, Jia-Jia Zheng, Keith G. Ray, Sho lto, Hirotaka Ashitani, Yoshiki Kubota, Shogo Kawaguchi, Vitalie Stavila, Ming-Shui Yao, Takao Fujikawa, Ken-ichi Otake and Susumu Kitagawa

Commun Chem, 2023, 6
DOI: 10.1038/s42004-023-00853-1

Machine learning-assisted design of metal–organic frameworks for hydrogen storage: A high-throughput screening and experimental approach

Wan-Tae Kim, Weon-Gyu Lee, Hong-Eun An, Hiroyasu Furukawa, WooSeok Jeong, Sung-Chul Kim, Jeffrey R. Long, Sohee Jeong and Jung-Hoon Lee

Chemical Engineering Journal, 2025, 507, 160766
DOI: 10.1016/j.cej.2025.160766

Computational Exploration of Adsorption-Based Hydrogen Storage in Mg-Alkoxide Functionalized Covalent-Organic Frameworks (COFs): Force-Field and Machine Learning Models

Yu Chen, Guobin Zhao, Sunghyun Yoon, Parsa Habibi, Chang Seop Hong, Song Li, Othonas A. Moultos, Poulumi Dey, Thijs J. H. Vlugt and Yongchul G. Chung

ACS Appl. Mater. Interfaces, 2024, 16, 61995
DOI: 10.1021/acsami.4c11953

Detection of SOF2 and SO2F2 through aluminium nitride nanosheets: A DFT study

A.J. González Fá, R. Faccio and I. López-Corral

Applied Surface Science, 2021, 538, 147899
DOI: 10.1016/j.apsusc.2020.147899

Computational Study of Janus Transition Metal Dichalcogenide Monolayers for Acetone Gas Sensing

Chen-Hao Yeh

ACS Omega, 2020, 5, 31398
DOI: 10.1021/acsomega.0c04938

Understanding the Thermodynamic Stability of the [100] Surface Systems of the Photovoltaic Chalcogenide Perovskite BaZrS3

Eric Osei-Agyemang and Krishna Rajan

J. Phys. Chem. C, 2023, 127, 17146
DOI: 10.1021/acs.jpcc.3c03155

Effect of Atomic Charges on C2H2/CO2/CH4 Separation Performances of Covalent‐Organic Framework Adsorbents

Hakan Demir and Ilknur Erucar

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202500060

Atomistic Studies on Water‐Induced Lithium Corrosion

Matthias van den Borg, Daniel Gaissmaier, Donato Fantauzzi, Edwin Knobbe and Timo Jacob

ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202101765

Manganese promotion of a cobalt Fischer-Tropsch catalyst to improve operation at high conversion

Chelsea L. Tucker, Yatheshthrao Ragoo, Silethukuthula Mathe, Lebohang Macheli, Ankur Bordoloi, Tulio C.R. Rocha, Sandeeran Govender, Patricia J. Kooyman and Eric van Steen

Journal of Catalysis, 2022, 411, 97
DOI: 10.1016/j.jcat.2022.05.006

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc2N@C2n (2n = 70, 76, 78, 80)

Shusil Bhusal, Tunna Baruah, Yoh Yamamoto and Rajendra R. Zope

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25785

First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state

Yongseon Kim

Mater. Res. Express, 2020, 7, 075507
DOI: 10.1088/2053-1591/aba804

Ethanol adsorption on the LaAlO3 (0 0 1) perovskite surface: A density functional theory study

V. Orazi, A. Juan, J.M. Marchetti, F.N. Agüero, L.E. Cadús and R.E. Ambrusi

Applied Surface Science, 2026, 731, 166437
DOI: 10.1016/j.apsusc.2026.166437

A robust calcium-based microporous metal-organic framework for efficient CH4/N2 separation

Miao Chang, Jiahao Ren, Qingyuan Yang and Dahuan Liu

Chemical Engineering Journal, 2021, 408, 127294
DOI: 10.1016/j.cej.2020.127294

Elucidating the Role of Hierarchical Bonding, Electronegativity, and Chemical Pressure on the Thermoelectric Properties of Double Half Heuslers

Ankit Kumar and Prasenjit Ghosh

ACS Appl. Energy Mater., 2025, 8, 1507
DOI: 10.1021/acsaem.4c02465

Ultralow two-channel thermal conductivity in aikinite

Jingyu Li, Liuming Wei, Zhuoyang Ti, Jianbo Zhu, Wenya Zhai, Hang Li and Peng-Fei Liu

Materials Today Physics, 2024, 45, 101454
DOI: 10.1016/j.mtphys.2024.101454

Design of nanoporous materials for trace removal of benzene through high throughput screening

Junpeng Yuan, Xianglong Liu, Min Li and Hui Wang

Separation and Purification Technology, 2023, 324, 124558
DOI: 10.1016/j.seppur.2023.124558

Exploring the Electronic Structure of New Doped Salt Hydrates, Mg1–xCaxCl2·nH2O, for Thermochemical Energy Storage

Koen Heijmans, Ionut C. Tranca, Silvia V. Gaastra-Nedea and David M. J. Smeulders

J. Phys. Chem. C, 2020, 124, 24580
DOI: 10.1021/acs.jpcc.0c05799

Electronic Structure Analysis of the Diels–Alder Cycloaddition Catalyzed by Alkali-Exchanged Faujasites

Roderigh Y. Rohling, Ionut C. Tranca, Emiel J. M. Hensen and Evgeny A. Pidko

J. Phys. Chem. C, 2018, 122, 14733
DOI: 10.1021/acs.jpcc.8b04409

Quantification of the Strength of π‐Noncovalent Interactions in Molecular Balances using Density Functional Methods

Luka Nunar and Abil E. Aliev

Chemistry Methods, 2023, 3
DOI: 10.1002/cmtd.202200044

Carbon Surfaces with Non-Hexagonal Structure: Stability and Sorption Ability

S. A. Sozykin and V. P. Beskachko

J Struct Chem, 2025, 66, 2665
DOI: 10.1134/S0022476625120182

Achieving optical phosphine sensitive h-BN nanosheets through transition metal doping

Kun Xu, Yunqing Tang, Caizhang Wu, Zhike Zhao, Lijun Sun and Yanjun Li

Applied Surface Science, 2022, 585, 152700
DOI: 10.1016/j.apsusc.2022.152700

Tuning properties of binary functionalization of Sc2C MXenes for supercapacitor electrodes

Himalay Kolavada, Rishit S. Shukla, P.N. Gajjar and Sanjeev K. Gupta

Journal of Power Sources, 2025, 626, 235796
DOI: 10.1016/j.jpowsour.2024.235796

First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

Alexander V. Bakulin, Sergey S. Kulkov, Svetlana E. Kulkova, Stephen Hocker and Siegfried Schmauder

Metals, 2020, 10, 1298
DOI: 10.3390/met10101298

The role of Ga in the acetylene adsorption on PdGa intermetallic

M. Sandoval, P. Bechthold, V. Orazi, E.A. González, A. Juan and P.V. Jasen

Applied Surface Science, 2018, 435, 568
DOI: 10.1016/j.apsusc.2017.11.140

Electronic Structure Modulation via Composition‐Preserving Phase Transformations in Metal–Organic Assemblies on the Surface

Hyungjun Park, Emiko Kazuma, Minhui Lee, Sylvain Clair, Jaehoon Jung and Yousoo Kim

Small, 2026
DOI: 10.1002/smll.202513441

Molecular dynamics simulations of ionic liquids confined into MXenes

Abner M. Sampaio, Sheng Bi, Mathieu Salanne and Leonardo J.A. Siqueira

Energy Storage Materials, 2024, 70, 103502
DOI: 10.1016/j.ensm.2024.103502

Interaction of Li, Na and K overlayers with Pt(111): Structure and fundamental properties

Andrey A. Koverga, Edson A. Ticianelli and Axel Groß

Applied Surface Science, 2026, 718, 164918
DOI: 10.1016/j.apsusc.2025.164918

High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures

Goktug Ercakir, Gokhan Onder Aksu and Seda Keskin

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0189493

Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters

Raquel C. Bezerra, Felipe V. Calderan, Priscilla Felício-Sousa, Carina S. T. Peraça, Marcos G. Quiles and Juarez L. F. Da Silva

ACS Omega, 2025, 10, 42746
DOI: 10.1021/acsomega.5c05036

Studying the adsorption mechanisms of nanoplastics on covalent organic frameworks via molecular dynamics simulations

Shengcong Shang, Youxing Liu, Minghui Liu, Yichao Bai, Xinyu Wang, Bin Wu, Jianyi Chen, Jichen Dong and Yunqi Liu

Journal of Hazardous Materials, 2022, 421, 126796
DOI: 10.1016/j.jhazmat.2021.126796

Evaluation and screening of metal-organic frameworks for the adsorption and separation of methane and hydrogen

Xiuying Liu, Hao Chen, Junpeng Yuan, Xiaodong Li and Jingxin Yu

Materials Today Communications, 2022, 33, 104602
DOI: 10.1016/j.mtcomm.2022.104602

Mechanisms of hydrogen atom interactions with MoS2 monolayer

Ekaterina N Voronina, Yuri A Mankelevich, Lev S Novikov, Tatyana V Rakhimova, Daniil Marinov and Jean-François de Marneffe

J. Phys.: Condens. Matter, 2020, 32, 445003
DOI: 10.1088/1361-648X/aba013

High-Throughput Screening of the CoRE-MOF-2019 Database for CO2 Capture from Wet Flue Gas: A Multi-Scale Modeling Strategy

Srinivasu Kancharlapalli and Randall Q. Snurr

ACS Appl. Mater. Interfaces, 2023, 15, 28084
DOI: 10.1021/acsami.3c04079

Insights into structural and electronic properties of (LiH) (n = 5–25) clusters: Density functional calculations

Irfan Ali Soomro, Muhammad Nazim Lakhan, Altaf Hussain, Abdul Hanan, Faiza Bibi, Mukhtiar Ahmed and Shiping Huang

Materials Chemistry and Physics, 2023, 295, 127189
DOI: 10.1016/j.matchemphys.2022.127189

Li-decorated carbon nanotubes: charge analysis

S. A. Sozykin and V. P. Beskachko

Fullerenes, Nanotubes and Carbon Nanostructures, 2022, 30, 199
DOI: 10.1080/1536383X.2021.1960827

Noncovalent Interactions of π Systems with Sulfur: The Atomic Chameleon of Molecular Recognition

William B. Motherwell, Rafael B. Moreno, Ilias Pavlakos, Josephine R. T. Arendorf, Tanzeel Arif, Graham J. Tizzard, Simon J. Coles and Abil E. Aliev

Angew Chem Int Ed, 2018, 57, 1193
DOI: 10.1002/anie.201708485

Molecular Sieving of Acetylene from Ethylene in a Rigid Ultra‐microporous Metal Organic Framework.

Xue Jiang, Tony Pham, Jian‐Wei Cao, Katherine A. Forrest, Hui Wang, Juan Chen, Qiu‐Yu Zhang and Kai‐Jie Chen

Chemistry A European J, 2021, 27, 9446
DOI: 10.1002/chem.202101060

Point defects in CdTe and CdTeSe alloy: A first principles investigation with DFT+U

Xiaofeng Xiang, Yijun Tong, Aaron Gehrke and Scott T. Dunham

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.084602

Wavelike tunneling of phonons dominates glassy thermal conductivity in crystalline Cs3Bi2I6Cl3

Jingyu Li, Liuming Wei, Zhuoyang Ti, Le Ma, Yuli Yan, Guangbiao Zhang and Peng-Fei Liu

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.224302

Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study

Amit Sahu, Krishnakanta Mondal and Prasenjit Ghosh

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3762-0

Achieving junction stability in heavily doped epitaxial Si:P

C.H. Tsai, Y.H. Hsu, I. Santos, L. Pelaz, J.E. Kowalski, J.W. Liou, W.Y. Woon and C.K. Lee

Materials Science in Semiconductor Processing, 2021, 127, 105672
DOI: 10.1016/j.mssp.2021.105672

Metal-organic frameworks for atmospheric water extraction: Kinetic analysis and stochastic programming under climate variability

Jinsu Kim, Shubham Jamdade, Yanhui Yuan and Matthew J. Realff

Journal of Cleaner Production, 2024, 482, 144187
DOI: 10.1016/j.jclepro.2024.144187

Lignin Intermediates on Palladium: Insights into Keto‐Enol Tautomerization from Theoretical Modelling

Ageo Meier de Andrade, Pemikar Srifa, Peter Broqvist and Kersti Hermansson

ChemSusChem, 2020, 13, 6574
DOI: 10.1002/cssc.202001560

Scaling Relations for Acidity and Reactivity of Zeolites

Chong Liu, Ionut Tranca, Rutger A. van Santen, Emiel J. M. Hensen and Evgeny A. Pidko

J. Phys. Chem. C, 2017, 121, 23520
DOI: 10.1021/acs.jpcc.7b08176

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

Andrew S. Rosen, Justin M. Notestein and Randall Q. Snurr

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0010166

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Harindu Rajapaksha, Logan J. Augustine, Sara E. Mason and Tori Z. Forbes

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202305073

A molten carbonate shell modified perovskite redox catalyst for anaerobic oxidative dehydrogenation of ethane

Yunfei Gao, Xijun Wang, Junchen Liu, Chuande Huang, Kun Zhao, Zengli Zhao, Xiaodong Wang and Fanxing Li

Sci. Adv., 2020, 6
DOI: 10.1126/sciadv.aaz9339

Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogen

Alexei Nikitin and Vladimir Chekhov

J Mol Model, 2021, 27
DOI: 10.1007/s00894-021-04731-2

Material descriptors for photocatalyst/catalyst design

Xijun Wang, Guozhen Zhang, Li Yang, Edward Sharman and Jun Jiang

WIREs Comput Mol Sci, 2018, 8
DOI: 10.1002/wcms.1369

Computational Analysis of Sarin, Soman, and Their Water Mixtures in NU-1000: Interaction Mechanisms, Distribution Patterns, and Pairing Effects

Madeleine C. Oliver, Shanshan Wang and Liangliang Huang

Langmuir, 2024, 40, 23424
DOI: 10.1021/acs.langmuir.4c02938

Impact of Thin Film Thickness on the Structural, Energetic and Optoelectronic Properties of Two-Dimensional FPEA2(MAn–1)PbnI3n+1 Perovskites

Israel C. Ribeiro, Felipe D. Picoli, Pedro Ivo R. Moraes, André F. V. Fonseca, Luiz N. Oliveira, Ana Flávia Nogueira and Juarez L. F. Da Silva

ACS Appl. Energy Mater., 2025, 8, 3346
DOI: 10.1021/acsaem.4c02800

A first-principles study of formic acid adsorption on CaO (001)

P. Bechthold, V. Orazi, A. Juan and J.M. Marchetti

Applied Surface Science, 2022, 583, 152296
DOI: 10.1016/j.apsusc.2021.152296

Influence of potential contaminants on I2 and CH3I adsorption onto zeolitic imidazolate frameworks (ZIFs) using GCMC simulations

Dayin Tong, Yaolin Zhao, Yuqi Wang, Shaowei Nie and Songtao Xiao

Computational Materials Science, 2023, 229, 112417
DOI: 10.1016/j.commatsci.2023.112417

Reconciling the Experimental and Computational Hydrogen Evolution Activities of Pt(111) through DFT-Based Constrained MD Simulations

Rasmus Kronberg and Kari Laasonen

ACS Catal., 2021, 11, 8062
DOI: 10.1021/acscatal.1c00538

Computer simulations for the adsorption and separation of CH4/H2/CO2/N2 gases by hybrid ultramicroporous materials

Junpeng Yuan, Xiuying Liu, Xiaodong Li and Jingxin Yu

Materials Today Communications, 2021, 26, 101987
DOI: 10.1016/j.mtcomm.2020.101987

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua T. Horton, Alice E. A. Allen, Leela S. Dodda and Daniel J. Cole

J. Chem. Inf. Model., 2019, 59, 1366
DOI: 10.1021/acs.jcim.8b00767

Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66

Chinmay V. Mhatre, Jacob J. Wardzala, Priyanka B. Shukla, Mayank Agrawal and J. Karl Johnson

Nanomaterials, 2023, 13, 1793
DOI: 10.3390/nano13111793

A DFT study of H2 adsorption on Pdn/SnO2 (110) surfaces (n = 1−10)

Estefania German, Carolina Pistonesi and Valeria Verdinelli

Eur. Phys. J. B, 2019, 92
DOI: 10.1140/epjb/e2019-90659-y

A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy

Salah Eddine Boulfelfel, Hanjun Fang, Alan S. S. Daou, Peter I. Ravikovitch and David S. Sholl

ACS Phys. Chem Au, 2025, 5, 533
DOI: 10.1021/acsphyschemau.5c00038

Carbon Dioxide Reduction on Transition Metal Dichalcogenides with Ni and Cu Edge Doping: A Density‐Functional Theory Study

Ronen Kruchinin and Oswaldo Diéguez

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200765

Metavalent Bonding Induced Phonon Transport Anomaly in 2D γ-MX (M = Ge, Sn, Pb; X = S, Se, Te) Monolayers

Surabhi Suresh Nair, Muhammad Sajjad, Kanishka Biswas and Nirpendra Singh

ACS Appl. Energy Mater., 2023, 6, 8787
DOI: 10.1021/acsaem.3c01118

Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

Andrew S. Rosen, Justin M. Notestein and Randall Q. Snurr

ACS Catal., 2019, 9, 3576
DOI: 10.1021/acscatal.8b05178

Toward Rational Design of Dual-Metal-Site Catalysts: Catalytic Descriptor Exploration

Chuanyi Jia, Qian Wang, Jing Yang, Ke Ye, Xiyu Li, Wenhui Zhong, Hujun Shen, Edward Sharman, Yi Luo and Jun Jiang

ACS Catal., 2022, 12, 3420
DOI: 10.1021/acscatal.1c06015

Iterative Atomic Charge Partitioning of Valence Electron Density

Sergei F. Vyboishchikov and Alexander A. Voityuk

J Comput Chem, 2019, 40, 875
DOI: 10.1002/jcc.25771

CO2 Capture and Conversion to C1 Chemicals with Mixed-Metal Copper/Nickel Bis(amino)bipyrazolate Metal–Organic Frameworks

Patrizio Campitelli, Alessia Tombesi, Corrado Di Nicola, Claudio Pettinari, Anna Mauri, Simona Galli, Tongan Yan, Dahuan Liu, Jiaxin Dawn Duan, Subhadip Goswami, Giulia Tuci, Giuliano Giambastiani, Joseph T. Hupp and Andrea Rossin

ACS Appl. Energy Mater., 2023, 6, 9231
DOI: 10.1021/acsaem.3c00780

Investigating the Role of Anions in the Adsorption of Pyrrolidinium Based Ionic Liquids on Pt(111) Surface Using Density Functional Theory

Arka Prava Sarkar

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27497

Nonmelting Disordering Facilitated by Electron Delocalization

Dasol Kim, Sungwon Kim, Jisu Jung, Jaeseung Kim, Sungwook Choi, Carl-Friedrich Schön, Changwoo Lee, Hyeonwook Lim, Jaehun Jeong, Sanghyuck Yu, Yeonsu Jeong, Hanjoo Lee, Sangsoo Kim, Daewoong Nam, Intae Eom, Dogeun Jang, Kyung Sook Kim, Seongil Im, Seungwu Han, Hyunjung Kim and Mann-Ho Cho

ACS Nano, 2025, 19, 9317
DOI: 10.1021/acsnano.5c00755

Novel metal graphene framework (MGF) structures for hydrogen storage

Zeynel Öztürk

International Journal of Hydrogen Energy, 2022, 47, 35747
DOI: 10.1016/j.ijhydene.2022.08.160

CO2 adsorption and activation on Ag(1 1 1) surfaces in the presence of surface charge density: A static gas phase DFT study

Mario G. Sandoval, Jaspreet Walia, Mohamed S.E. Houache, Yaser Abu-Lebdeh, Pierre Berini, Ricardo Faccio and Arnaud Weck

Applied Surface Science, 2023, 610, 155498
DOI: 10.1016/j.apsusc.2022.155498

Theory of nonvolatile resistive switching in monolayer molybdenum disulfide with passive electrodes

Sanchali Mitra, Arnab Kabiraj and Santanu Mahapatra

npj 2D Mater Appl, 2021, 5
DOI: 10.1038/s41699-021-00209-0

The Influence of Ni Addition in the Mechanism of CO2 Electroreduction on Cu Crystals—Mechanistic Insight from DFT Simulations

Elżbieta Dziadyk-Stopyra, Ionut Tranca, Daniel Smykowski and Bartłomiej M. Szyja

Materials, 2023, 16, 5138
DOI: 10.3390/ma16145138

Electronic and vibrational properties of the high T c superconductor Bi2Sr2CaCu2O8: an ab initio study

Carla Yelpo, Ricardo Faccio, Daniel Ariosa and Sofía Favre

J. Phys.: Condens. Matter, 2021, 33, 185705
DOI: 10.1088/1361-648X/abed17

Unraveling H2O2-stimulated surface oxidation of non-magnetic pyrrhotite and pentlandite by underlying electronic structures

Chao Qi, Mohammad Khalkhali, James S. Grundy, Bo Liu, Aijing Wang and Qingxia Liu

Minerals Engineering, 2021, 170, 106964
DOI: 10.1016/j.mineng.2021.106964

Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lupeng Yang, Joshua T. Horton, Michael C. Payne, Thomas J. Penfold and Daniel J. Cole

J. Chem. Theory Comput., 2021, 17, 5021
DOI: 10.1021/acs.jctc.1c00135

Electronic transport calculations for CO2 adsorption on calcium-decorated graphene nanoribbons

F. Boltayev, G.B. Eshonqulov and G.R. Berdiyorov

Computational Materials Science, 2018, 145, 134
DOI: 10.1016/j.commatsci.2018.01.006

Sustainable and High‐Rate Electrosynthesis of Nitrogen Fertilizer

Qinglan Zhao, Xinxin Lu, Yinuo Wang, Shangqian Zhu, Yushen Liu, Fei Xiao, Shi Xue Dou, Wei‐Hong Lai and Minhua Shao

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202307123

CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks

Felipe Lopes Oliveira, Conor Cleeton, Rodrigo Neumann Barros Ferreira, Binquan Luan, Amir H. Farmahini, Lev Sarkisov and Mathias Steiner

Sci Data, 2023, 10
DOI: 10.1038/s41597-023-02116-z

Dynamic redistribution of spin density in the conversion of methane to methanol catalyzed by CHA-Fe zeolite: A theoretical investigation

Peng Liu, Jingjing Zhang and Donghai Mei

Catalysis Today, 2024, 430, 114553
DOI: 10.1016/j.cattod.2024.114553

Boron Phosphide van der Waals p-n Junction via Molecular Adsorption

Y. Mogulkoc, M. Modarresi, A. Mogulkoc and B. Alkan

Phys. Rev. Applied, 2019, 12
DOI: 10.1103/PhysRevApplied.12.054036

Dual σ- and π-Hole Chalcogen Bonding with Cooperative π-Stacking: Noncovalent Forces That Amplify Halogen Bond Donors

Sergey V. Baykov, Irina I. Fedorova, Daniil M. Ivanov, Artem V. Semenov, Lev E. Zelenkov, Svetlana O. Baykova and Vadim Yu. Kukushkin

Crystal Growth & Design, 2026, 26, 2418
DOI: 10.1021/acs.cgd.5c01745

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

Fatima Wasim, Naveen Kosar, Tariq Mahmood and Khurshid Ayub

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3843-0

Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in UiO-66

Priyanka B. Shukla and J. Karl Johnson

J. Phys. Chem. C, 2022, 126, 17699
DOI: 10.1021/acs.jpcc.2c04629

Structure of amorphous TeO2 revisited: A hybrid functional ab initio molecular dynamics study

Raghvender Raghvender, Assil Bouzid, Sylvian Cadars, David Hamani, Philippe Thomas and Olivier Masson

Phys. Rev. B, 2022, 106
DOI: 10.1103/PhysRevB.106.174201

Nitrogen Activation on Defective Potassium Chloride and Sodium Chloride

Michael Häfner and Thomas Bredow

J. Phys. Chem. C, 2021, 125, 23764
DOI: 10.1021/acs.jpcc.1c07467

Mechanistic Insight into the [4 + 2] Diels–Alder Cycloaddition over First Row d-Block Cation-Exchanged Faujasites

Roderigh Y. Rohling, Ionut C. Tranca, Emiel J. M. Hensen and Evgeny A. Pidko

ACS Catal., 2019, 9, 376
DOI: 10.1021/acscatal.8b03482

Computer-Aided Design of Covalent Organic Frameworks for SF6 Capture: The Combination of High-Throughput Screening and Machine Learning

Junjie Ning, Kun Shen, Rui Zhao, Kunqi Gao, Jingyu Cai and Linxi Hou

J. Phys. Chem. C, 2024, 128, 11355
DOI: 10.1021/acs.jpcc.4c01825

Tracking CO2 capture and separation over N2 in a flexible metal–organic framework: insights from GCMC and DFT simulations

Xuefeng Liu, Maohuai Wang, Sainan Zhou, Jiahui Wang, Huili Xin, Shuxian Wei, Siyuan Liu, Zhaojie Wang and Xiaoqing Lu

J Mater Sci, 2021, 56, 10414
DOI: 10.1007/s10853-021-05970-7

Catalytic Chemistry Predicted by a Charge Polarization Descriptor: Synergistic O2 Activation and CO Oxidation by Au–Cu Bimetallic Clusters on TiO2(101)

Chuanyi Jia, Xijun Wang, Wenhui Zhong, Zhunzhun Wang, Oleg V. Prezhdo, Yi Luo and Jun Jiang

ACS Appl. Mater. Interfaces, 2019, 11, 9629
DOI: 10.1021/acsami.9b00925

V-substituted Ti1-V C carbides in comparison with Mono-TiC carbide – A study combining first-principle calculations and experiments

Dong Zhang, X.H. Tang, Edward Humphries and D.Y. Li

Wear, 2023, 523, 204808
DOI: 10.1016/j.wear.2023.204808

Computational insights into efficient CO2 and H2S capture through zirconium MOFs

Hakan Demir and Seda Keskin

Journal of CO2 Utilization, 2022, 55, 101811
DOI: 10.1016/j.jcou.2021.101811

Structure Sensitivity, Magnetization, and Topological Analysis in DFT Models of Ni Nanoparticles and Surfaces Functionalized by Adsorbed Trimethylphosphine

Sebastian Godoy-Gutierrez, Anthony Ropp, Karim Azouzi, Julien Pilmé, Sophie Carenco and David Loffreda

J. Phys. Chem. C, 2024, 128, 16501
DOI: 10.1021/acs.jpcc.4c05040

Decoding the Interplay of Hydrogen Bonding, Dispersion, and Steric Interactions in Conformational Isomerism Among Functionalized Pillar[n]arenes

Ameevardhan Singh Patyal and Joshua D. Howe

J. Phys. Chem. C, 2025, 129, 2090
DOI: 10.1021/acs.jpcc.4c05974

Precise Control of Perovskite Crystallization Kinetics via Sequential A‐Site Doping

Minchao Qin, Haibo Xue, Hengkai Zhang, Hanlin Hu, Kuan Liu, Yuhao Li, Zhaotong Qin, Junjie Ma, Hepeng Zhu, Keyou Yan, Guojia Fang, Gang Li, U‐Ser Jeng, Geert Brocks, Shuxia Tao and Xinhui Lu

Advanced Materials, 2020, 32
DOI: 10.1002/adma.202004630

Predicting Magnetic Barriers in Lanthanide Complexes with Electrostatic Potential Charges

Samuel A. Fosu, Vsevolod D. Dergachev, Daria D. Nakritskaia, Thomas J. Summers, Sergey A. Varganov and David C. Cantu

J. Phys. Chem. A, 2025, 129, 198
DOI: 10.1021/acs.jpca.4c08008

Experimental and theoretical Raman study on the HTSC PrxY1−xBa2Cu3O7 family for different Pr concentrations and synthesis methods

Sofia Favre, Marcos Mazini, Carla Yelpo, Daniel Ariosa and Ricardo Faccio

Materials Chemistry and Physics, 2020, 256, 123737
DOI: 10.1016/j.matchemphys.2020.123737

Graphamine: Amine-Functionalized Graphane for Intrinsic Anhydrous Proton Conduction

Abhishek Bagusetty, Joshua Livingston and J. Karl Johnson

J. Phys. Chem. C, 2019, 123, 1566
DOI: 10.1021/acs.jpcc.8b09001

Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach

Vadim V. Korolev, Yuriy M. Nevolin, Thomas A. Manz and Pavel V. Protsenko

J. Chem. Inf. Model., 2021, 61, 5774
DOI: 10.1021/acs.jcim.1c01124

Chemically tuned intermediate band states in atomically thin Cu x GeSe/SnS quantum material for photovoltaic applications

Srihari M. Kastuar and Chinedu E. Ekuma

Sci. Adv., 2024, 10
DOI: 10.1126/sciadv.adl6752

Sustainable and High‐Rate Electrosynthesis of Nitrogen Fertilizer

Qinglan Zhao, Xinxin Lu, Yinuo Wang, Shangqian Zhu, Yushen Liu, Fei Xiao, Shi Xue Dou, Wei‐Hong Lai and Minhua Shao

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202307123

Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study

Kun Shen, Junjie Ning, Rui Zhao, Kunqi Gao, Xiangyu Yin and Linxi Hou

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27453

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O’Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein and Randall Q. Snurr

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00796-6

Enhancing strength-ductility balance in Ti-Zr-Nb-Ta-Mo multi-principal element alloys with a partially recrystallized structure

Weiji Lai, Yanliang Yi, Florian Vogel, Tianlong Wu, Jia Wang, Wei Li, Guodong Sun and Xiaojian Wang

Journal of Alloys and Compounds, 2025, 1046, 184776
DOI: 10.1016/j.jallcom.2025.184776

Robust π-Stacking-Derived Metallic Conductivity in Tetrathiafulvalene-Based Coordination Polymers

Saranya Velliyarat and Jan-Niklas Boyn

J. Phys. Chem. C, 2025, 129, 22659
DOI: 10.1021/acs.jpcc.5c07248

Strain effect on the high T c superconductor YBa2Cu3O7: an ab initio study comparing bulk and monolayer models

Carla Yelpo, Sofía Favre, Daniel Ariosa and Ricardo Faccio

Electron. Struct., 2023, 5, 015002
DOI: 10.1088/2516-1075/acbff9

When Polymorphism in Metal–Organic Frameworks Enables Water Sorption Profile Tunability for Enhancing Heat Allocation and Water Harvesting Performance

Tobie J. Matemb Ma Ntep, Mohammad Wahiduzzaman, Eric Laurenz, Ieuan Cornu, Georges Mouchaham, Iurii Dovgaliuk, Shyamapada Nandi, Klaus Knop, Christian Jansen, Farid Nouar, Pierre Florian, Gerrit Füldner, Guillaume Maurin, Christoph Janiak and Christian Serre

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202211302

Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts

Yanhui Zhang and Stefano Sanvito

Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.073604

Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential

Alicia Y. Leem and Haoyuan Chen

Molecular Simulation, 2023, 49, 1135
DOI: 10.1080/08927022.2023.2220411

DFT Characterization of Metallole-Decorated Silicon (001) Surface

Çağıl Kaderoğlu and Şinasi Ellıaltioğlu

J. Phys. Chem. C, 2019, 123, 11639
DOI: 10.1021/acs.jpcc.9b00623

First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs

Golibjon. R. Berdiyorov, Mohamed E. Madjet and Khaled. A. Mahmoud

Membranes, 2021, 11, 543
DOI: 10.3390/membranes11070543

One Trinuclear Copper(II) Polymer Based on Pyridine-2,4,6-Tricarboxylic Acid: Synthesis, Structure, and Magnetic Analysis

B. L. Liao, S. X. Li and Y. J. Yin

Russ J Coord Chem, 2018, 44, 39
DOI: 10.1134/S1070328418010062

DFT study of the hydrogen adsorption and storage on Ni4 cluster embedded in multivacancy graphene

V. Orazi, R.E. Ambrusi, J.M. Marchetti and M.E. Pronsato

International Journal of Hydrogen Energy, 2020, 45, 30805
DOI: 10.1016/j.ijhydene.2020.08.106

Accelerated formation of iodine vacancies in CH3NH3PbI3 perovskites: The impact of oxygen and charges

Qihua Li, Silvia Gaastra‐Nedea, David Smeulders and Shuxia Tao

EcoMat, 2023, 5
DOI: 10.1002/eom2.12320

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

Thomas Ludwig, Joseph A. Gauthier, Kristopher S. Brown, Stefan Ringe, Jens K. Nørskov and Karen Chan

J. Phys. Chem. C, 2019, 123, 5999
DOI: 10.1021/acs.jpcc.8b11571

Compositional effect on water adsorption on metal halide perovskites

Qihua Li, Zehua Chen, Ionut Tranca, Silvia Gaastra-Nedea, David Smeulders and Shuxia Tao

Applied Surface Science, 2021, 538, 148058
DOI: 10.1016/j.apsusc.2020.148058

Conductive Tracks in Carbon Implanted Titania Nanotubes: Atomic‐Scale Insights from Experimentally Based Ab Initio Molecular Dynamics Modeling

Alexander Holm, Astrid Kupferer, Stephan Mändl, Andriy Lotnyk and Stefan G. Mayr

Advcd Theory and Sims, 2022, 5
DOI: 10.1002/adts.202200063

Hierarchical Computational Screening of Quantum Metal–Organic Framework Database to Identify Metal–Organic Frameworks for Volatile Organic-Compound Capture from Air

Goktug Ercakir, Gokhan Onder Aksu, Cigdem Altintas and Seda Keskin

ACS Eng. Au, 2023, 3, 488
DOI: 10.1021/acsengineeringau.3c00039

Effect of External Electric Field on Methane Conversion on IrO2(110) Surface: A Density Functional Theory Study

Chen-Hao Yeh, Thong Minh Le Pham, Santhanamoorthi Nachimuthu and Jyh-Chiang Jiang

ACS Catal., 2019, 9, 8230
DOI: 10.1021/acscatal.9b01910

Investigations on molybdenum phosphide surfaces for CO2 adsorption and activation

Seema Gautam and Neetu Goel

Journal of CO2 Utilization, 2022, 65, 102246
DOI: 10.1016/j.jcou.2022.102246

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Farnaz Heidar-Zadeh, Paul W. Ayers, Toon Verstraelen, Ivan Vinogradov, Esteban Vöhringer-Martinez and Patrick Bultinck

J. Phys. Chem. A, 2018, 122, 4219
DOI: 10.1021/acs.jpca.7b08966

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad and Rochus Schmid

Adv Funct Materials, 2026
DOI: 10.1002/adfm.202523872

Predicted Separation of Acid Gases from Gas Mixtures by Functionalized Porous Aromatic Frameworks

Yuxiang Wang, Chang Han and Susan B. Sinnott

Langmuir, 2024, 40, 5688
DOI: 10.1021/acs.langmuir.3c03169

Влияние примесей на стабильность фаз Ti₅Si₃ и TiSi

Л. С. Чумакова, А. В. Бакулин and С. Е. Кулькова

Himičeskaâ fizika, 2023, 42, 78
DOI: 10.31857/S0207401X23070051

Unraveling Anhydrous Proton Conduction in Hydroxygraphane

Abhishek Bagusetty and J. Karl Johnson

J. Phys. Chem. Lett., 2019, 10, 518
DOI: 10.1021/acs.jpclett.8b03627

“Genes” for material tailoring: Begin with the electron work function for MoC carbide modification—A first-principles study

Dong Zhang, Y. Q. Tang, R. L. Liu, D. Y. Li, Q. Y. Li and Wei Li

Journal of Applied Physics, 2022, 132
DOI: 10.1063/5.0109067

The key role of heteroatom effects in COF separation of SF6/N2: A theoretical study

Rui Zhao, Shumin Chen, Chengfeng Liang, Kunqi Gao, Longqiang Xiao and Linxi Hou

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0308542

Atomic Charges from Machine-Learned Charge Densities: Consistency and Substituent Effects

Xuejian Qin and Taoyuze Lv

Chemistry, 2026, 8, 34
DOI: 10.3390/chemistry8030034

Calculation of core‐level electron spectra of ionic liquids

Meeri Lembinen, Ergo Nõmmiste, Heigo Ers, Borja Docampo‐Álvarez, Jaanus Kruusma, Enn Lust and Vladislav B. Ivaništšev

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26247

A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules

Charlie Adams, Joshua T. Horton, Lily Wang, Simon Boothroyd, David L. Mobley, David W. Wright and Daniel J. Cole

J. Chem. Theory Comput., 2025, 21, 12133
DOI: 10.1021/acs.jctc.5c01520

An investigation for H2/N2 adsorptive separation in SIFSIX-2-Cu-i

Hui Zhang, Qiang Fu, Hongyun Qin, Xia Chen, Qicheng Zhang, Zixu Dong, Haoyuan Li, Shoudong Wang and Ming Wang

International Journal of Hydrogen Energy, 2023, 48, 26251
DOI: 10.1016/j.ijhydene.2023.03.348

Enhanced corrosion resistance through the synergistic effect of Cu2O oxide layers and fatty acids

Seung Zeon Han, Il-Seok Jeong, Hidemi Kato and Eun-Ae Choi

Journal of Materials Research and Technology, 2025, 38, 4806
DOI: 10.1016/j.jmrt.2025.08.286

Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer: Insights from DFT calculations

Ilkay Ozdemir, Handan Arkin, Milorad V. Milošević, Johannes V. Barth and Ethem Aktürk

Surfaces and Interfaces, 2024, 46, 104169
DOI: 10.1016/j.surfin.2024.104169

Intermolecular Metal-Involving Pnictogen Bonding: The Case of σ-(SbIII)-Hole···dz2[PtII] Interaction

Anna M. Cheranyova, Lev E. Zelenkov, Sergey V. Baykov, Yulia A. Izotova, Daniil M. Ivanov, Nadezhda A. Bokach and Vadim Yu. Kukushkin

Inorg. Chem., 2024, 63, 14943
DOI: 10.1021/acs.inorgchem.4c01570

On the Na+ transport and electrochemical stability window in NaTFSI:NMA deep eutectic solvent

Juliane Fiates, Albert F.B. Bittencourt, Tuanan C. Lourenço, Luís G. Dias and Juarez L.F. Da Silva

Journal of Molecular Liquids, 2024, 395, 123930
DOI: 10.1016/j.molliq.2023.123930

The electric double layer at metal-water interfaces revisited based on a charge polarization scheme

Sung Sakong and Axel Groß

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5040056

Vibrational spectra, force constants and quantum chemical calculations of μ-1,3-azide bridged triphenylphosphine complexes of copper(I) and silver(I)

Gokce Guven, Ahmet Topcu, Mehmet Somer, Semih Afyon, Ayberk Yilmaz and Olcay Bolukbasi

Vibrational Spectroscopy, 2022, 119, 103354
DOI: 10.1016/j.vibspec.2022.103354

A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode

Diana Liepinya and Manuel Smeu

Energy Mater Adv, 2021, 2021
DOI: 10.34133/2021/9769347

Computational discovery of two-dimensional copper chalcogenidesCuX(X= S, Se, Te)

Somayeh Faraji, Busheng Wang, Hubert Okadome Valencia and Gilles Frapper

Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.124007

Experimental and DFT Studies of Hybrid Silver/Cdots Nanoparticles

Jeison Manuel Arroyave, Rubén E. Ambrusi, María Estela Pronsato, Alfredo Juan, Marcelo Fabian Pistonesi and María Eugenia Centurión

J. Phys. Chem. B, 2020, 124, 2425
DOI: 10.1021/acs.jpcb.9b10430

The Charge State of Pt in Binary Compounds and Synthetic Minerals Determined by X-ray Absorption Spectroscopy and Quantum Chemical Calculations

Polina V. Evstigneeva, Alexander L. Trigub, Dmitriy A. Chareev, Max S. Nickolsky and Boris R. Tagirov

Minerals, 2021, 11, 79
DOI: 10.3390/min11010079

Theoretical investigation on the structure-activity relationship for methane activation in Cu-CHA zeolite

Guiru Wang, Cuimei Zhi, Yuanyang Wang and Qiang Wang

Computational and Theoretical Chemistry, 2023, 1227, 114228
DOI: 10.1016/j.comptc.2023.114228

Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling

Andreas Röckert, Jolla Kullgren, Daniel Sethio, Lorenzo Agosta and Kersti Hermansson

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0147518

Liquid-phase shear exfoliation of graphite and its application as corrosion protection coating on aluminum substrate

Inass El Hajj, Barbara Laïk, Adama Gassama, Mohamed Bensifia, Kassiogé Dembélé, Charafeddine Jama, Judith Monnier, Céline Léonard, Abderrahim Yassar and Fatima Bouanis

Surface and Coatings Technology, 2024, 494, 131412
DOI: 10.1016/j.surfcoat.2024.131412

A molecular dynamics framework to explore the structure and dynamics of layered double hydroxides

Germán Pérez-Sánchez, Tiago L.P. Galvão, João Tedim and José R.B. Gomes

Applied Clay Science, 2018, 163, 164
DOI: 10.1016/j.clay.2018.06.037

Interplay of S=5/2 spin-tetramer cluster magnetism and magnetodielectric effect in polar Ba6Nd2Fe4O15

Y. K. Lin, Ajay Tiwari, C. W. Wang, J.-Y. Lin, M.-J. Hsieh, T. W. Yen, Y. C. Chuang, Y. C. Lai, Arkadeb Pal, H. D. Yang and D. Chandrasekhar Kakarla

Phys. Rev. Materials, 2025, 9
DOI: 10.1103/rqpb-qwkp

Molecular Simulation and Experimental Study on Adsorptive Separation of the Ar/He Gas Mixture by Two Metal–Organic Frameworks at Room and Lower Temperatures

Shoucheng Cui, Jiasi Zhao, Hongbo Xu, Nan Peng and Liqiang Liu

Langmuir, 2025, 41, 5884
DOI: 10.1021/acs.langmuir.4c04557

Stability, metallicity, and magnetism in niobium silicide nanofilms

Xuezeng Lu, Dominic P. Goronzy, Carlos G. Torres-Castanedo, Paul Masih Das, Maryam Kazemzadeh-Atoufi, Anthony McFadden, Corey Rae H. McRae, Peter W. Voorhees, Vinayak P. Dravid, Michael J. Bedzyk, Mark C. Hersam and James M. Rondinelli

Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.064402

From Reticular Chemistry Design to Density Functional Theory Modeling for New Zeolitic Imidazolate Framework Topologies: Mechanical Stability, Electronic Structure, and CO2 Selectivity

Hieu T. Hoang, Ha L. Nguyen, Thang B. Phan, Sareeya Bureekaew, Yoshiyuki Kawazoe, Duc Nguyen-Manh and Hung M. Le

J. Phys. Chem. C, 2018, 122, 23543
DOI: 10.1021/acs.jpcc.8b07159

Increase of the Catalytic Activity of Molten Salts by Doping: Methane Activation

Sajal Kanti Dutta, Baljit Singh, Horia Metiu and Vishal Agarwal

J. Phys. Chem. C, 2024, 128, 123
DOI: 10.1021/acs.jpcc.3c07024

Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation

Albert F. B. Bittencourt, Paulo C. D. Mendes, Gustavo P. Valença and Juarez L. F. Da Silva

Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.075003

Acyl thiosemicarbazides as novel inhibitors for zinc substrate in saline solution

Thu Thuy Pham, Chien Thang Pham, Hong Nhung Nguyen, Quang Khanh Nguyen, Anh Son Nguyen, David Cornil, Jérôme Cornil, Thuy Duong Nguyen, Alice Belfiore, Thi Xuan Hang To and Marie-Georges Olivier

Journal of Molecular Structure, 2026, 1351, 144342
DOI: 10.1016/j.molstruc.2025.144342

Characterization of two-dimensional Ga1−Al N ordered alloys with varying chemical composition

M. Kanli, A. Onen, A. Mogulkoc and E. Durgun

Computational Materials Science, 2019, 167, 13
DOI: 10.1016/j.commatsci.2019.05.018

Infrared Activities of Adsorbed Species on Metal Surfaces: The Puzzle of Adsorbed Methyl (CH3)

Xueyao Zhou, Harmina Vejayan, Rainer D. Beck, Hua Guo and Bin Jiang

J. Phys. Chem. Lett., 2021, 12, 11164
DOI: 10.1021/acs.jpclett.1c03342

Modeling of Diffusion of Acetone in UiO-66

Jacob J. Wardzala, Jonathan P. Ruffley, Isabella Goodenough, Allie M. Schmidt, Priyanka B. Shukla, Xin Wei, Abhishek Bagusetty, Mattheus De Souza, Prasenjit Das, Dorian J. Thompson, Christopher J. Karwacki, Christopher E. Wilmer, Eric Borguet, Nathaniel L. Rosi and J. Karl Johnson

J. Phys. Chem. C, 2020, 124, 28469
DOI: 10.1021/acs.jpcc.0c07040

Operando Investigation of WS2 Gas Sensors: Simultaneous Ambient Pressure X-ray Photoelectron Spectroscopy and Electrical Characterization in Unveiling Sensing Mechanisms during Toxic Gas Exposure

Mattia Scardamaglia, Juan Casanova-Cháfer, Robert Temperton, Fatima Ezahra Annanouch, Amin Mohammadpour, Gabriel Malandra, Arkaprava Das, Aanchal Alagh, Imane Arbouch, Loïc Montoisy, David Cornil, Jérôme Cornil, Eduard Llobet and Carla Bittencourt

ACS Sens., 2024, 9, 4079
DOI: 10.1021/acssensors.4c01033

Hirshfeld partitioning from non-extensive entropies

Farnaz Heidar-Zadeh, Ivan Vinogradov and Paul W. Ayers

Theor Chem Acc, 2017, 136
DOI: 10.1007/s00214-017-2077-z

Engineering Machine Learning Features to Predict Adsorption of Carbon Dioxide and Nitrogen in Metal–Organic Frameworks

Zijun Deng and Lev Sarkisov

J. Phys. Chem. C, 2024, 128, 10202
DOI: 10.1021/acs.jpcc.4c01692

Computational Simulation Study on Adsorption and Separation of Ch4/H2 in Five Higher-Valency Covalent Organic Frameworks

Xiao-Dong Li, Peng-Hui Yang, Xiao-Yu Huang, Xiu-Ying Liu, Jing-Xin Yu and Zheng Chen

SSRN Journal, 2022
DOI: 10.2139/ssrn.4164520

NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials

Richard E. Overstreet, Dennis G. Thomas and John R. Cort

J. Chem. Inf. Model., 2024, 64, 9424
DOI: 10.1021/acs.jcim.4c00986

Theoretical and Experimental Insights into Transition Metal Single-Atom Adsorption Effects on Perovskite Surfaces

Israel C. Ribeiro, Andreia de Morais, Lucas G. Chagas, Jilian N. de Freitas, Ramiro M. dos Santos, Matheus P. Lima and Juarez L. F. Da Silva

J. Phys. Chem. C, 2025, 129, 19925
DOI: 10.1021/acs.jpcc.5c04429

Phenylalkylammonium passivation enables perovskite light emitting diodes with record high-radiance operational lifetime: the chain length matters

Yuwei Guo, Sofia Apergi, Nan Li, Mengyu Chen, Chunyang Yin, Zhongcheng Yuan, Feng Gao, Fangyan Xie, Geert Brocks, Shuxia Tao and Ni Zhao

Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-20970-6

CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Guobin Zhao, Logan M. Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang D. Pham, Prerna, Gianmarco G. Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather J. Kulik, Seyed Mohamad Moosavi, David S. Sholl, J. Ilja Siepmann, Randall.Q. Snurr and Yongchul G. Chung

Matter, 2025, 8, 102140
DOI: 10.1016/j.matt.2025.102140

The stability and oxidation of supported atomic-size Cu catalysts in reactive environments

Satish Kumar Iyemperumal, Thomas G. Fenton, Samantha L. Gillingham, Alexander D. Carl, Ronald L. Grimm, Gonghu Li and N. Aaron Deskins

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5110300

Multi-Scale Computational Design of Metal–Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization

Zijun Deng and Lev Sarkisov

Chem. Mater., 2024, 36, 9806
DOI: 10.1021/acs.chemmater.4c01969

Effects of Ca2+ →Mg2+ substitution on the properties of cementitious tobermorite

Jéssica Santos Rego, Caetano Rodrigues Miranda and Maurice de Koning

Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.063604

OXYGEN AND NITROGEN DIFFUSION IN TITANIUM NITRIDE

A.V. BAKULIN , L.S. CHUMAKOVA and S.E. KULKOVA

FM, 2024, 27
DOI: 10.55652/1683-805X_2024_27_5_65-76

DFT investigations of KTiOPO4Mx (M = K, Na, and Li) anodes for alkali-ion battery

Jiajia Huang, Xu Cai, Yanli Li, Zhongpu Fang, Yi Li, Wei Lin, Shuping Huang and Yongfan Zhang

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0090071

Theoretical deliberations into metallic Sb/GaAs core/shell nanowire as an optical sensor for NO2

Rishit S. Shukla, Vidit B. Zala, Sanjeev K. Gupta and P. N. Gajjar

Interactions, 2024, 245
DOI: 10.1007/s10751-024-01998-8

Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane

Abhishek Bagusetty, Pabitra Choudhury, Wisssam A. Saidi, Bridget Derksen, Elizabeth Gatto and J. Karl Johnson

Phys. Rev. Lett., 2017, 118
DOI: 10.1103/PhysRevLett.118.186101

Manifestation of Strongly Correlated Electrons in a 2D Kagome Metal–Organic Framework

Dhaneesh Kumar, Jack Hellerstedt, Bernard Field, Benjamin Lowe, Yuefeng Yin, Nikhil V. Medhekar and Agustin Schiffrin

Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202106474

Isomer Lifetimes and Structure Dynamics of Sub-Nanosized Magnesium Clusters

Stanislav K. Ignatov, Sergey V. Panteleev and Artëm E. Masunov

J. Phys. Chem. A, 2026, 130, 2287
DOI: 10.1021/acs.jpca.5c07492

Reaction pathways in the solid state and the Hubbard U correction

Joshua J. Brown and Alister J. Page

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0045526

Light Atomic Mass Induces Low Lattice Thermal Conductivity in Janus Transition-Metal Dichalcogenides MSSe (M═Mo, W)

Jianshi Sun, Ge Chen, Shouhang Li and Xiangjun Liu

J. Phys. Chem. C, 2023, 127, 17567
DOI: 10.1021/acs.jpcc.3c03201

Atomistic Details of Nanocluster Formation from Machine-Learned-Potential-Based Simulations

Vikas Tiwari and Tarak Karmakar

Nano Lett., 2025, 25, 5940
DOI: 10.1021/acs.nanolett.5c01340

Electrochemical Descriptors of the Catalytic Activity of Doped Molten Alkali Halide Salts for Methane Pyrolysis

Aditya Goyal, Horia Metiu and Vishal Agarwal

J. Phys. Chem. C, 2026, 130, 5115
DOI: 10.1021/acs.jpcc.6c00393

Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study

Jianyong He, Wei Sun, Daixiong Chen, Zhiyong Gao and Chenyang Zhang

Langmuir, 2021, 37, 3490
DOI: 10.1021/acs.langmuir.1c00322

First principles investigation of CrSSe monolayer as a reversible gas sensing material

Suresh V. Chaudhari, Nikhil M. Solanki, Vidit B. Zala, Rishit S. Shukla, Sanjeev K. Gupta and P. N. Gajjar

Interactions, 2024, 245
DOI: 10.1007/s10751-024-02065-y

Towards Sorption Degradation Mechanism: Transformation of Hydrotalcite to Periclase and Spinel upon Calcination — Experimental Studies and DFT Modelling

Agnieszka Węgrzyn, Stefan Witkowski, Dorota Majda, Marek Białoruski, Paweł Miśkowiec, Sylwia Skórkiewicz and Witold Piskorz

Separation and Purification Technology, 2025, 377, 133963
DOI: 10.1016/j.seppur.2025.133963

DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production

J. Juan, R.E. Ambrusi, G.P. Brizuela and J.M. Marchetti

Applied Surface Science, 2025, 704, 163493
DOI: 10.1016/j.apsusc.2025.163493

Graphene/ZnO van der Waals Stacks for Thermal Management

Chinedu E. Ekuma and Sina Najmaei

ACS Appl. Nano Mater., 2020, 3, 7136
DOI: 10.1021/acsanm.0c01465

Revealing the structure–property relationship of all-silica zeolites for the carbon dioxide capture: a high throughput screening study

Liu Xiuying, Hao Chen, Junpeng Yuan, Jilong Huang, Xiaodong Li and Jingxin Yu

Zeitschrift für Naturforschung A, 2023, 78, 863
DOI: 10.1515/zna-2023-0065

Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO4-11 According to 27Al NMR and DFT

Ilya V. Yakovlev, Aleksandr A. Shubin, Evgeniy S. Papulovskiy, Alexander V. Toktarev and Olga B. Lapina

Langmuir, 2024, 40, 6384
DOI: 10.1021/acs.langmuir.3c03969

Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface

Ranjini Sarkar, Sweta Kumari and Tarun Kumar Kundu

Journal of Molecular Graphics and Modelling, 2020, 97, 107577
DOI: 10.1016/j.jmgm.2020.107577

High-temperature treatment to engineer the single-atom Pt coordination environment towards highly efficient hydrogen evolution

Shanyong Chen, Changchang Lv, Ling Liu, Muhong Li, Jian Liu, Jinyang Ma, Panpan Hao, Xuan Wang, Weiping Ding, Mingjiang Xie and Xuefeng Guo

Journal of Energy Chemistry, 2021, 59, 212
DOI: 10.1016/j.jechem.2020.11.004

Which Oxide for Low-Emissivity Glasses? First-Principles Modeling of Silver Adhesion

David Cornil, Hugues Wiame, Benoit Lecomte, Jérôme Cornil and David Beljonne

ACS Appl. Mater. Interfaces, 2017, 9, 18346
DOI: 10.1021/acsami.7b03269

On the design of models for an accurate description of the water – hematite interface

Juan Jose Gutierrez-Sevillano, Agata Podsiadły-Paszkowska, Bartłomiej M. Szyja and Sofia Calero

Applied Surface Science, 2021, 560, 149884
DOI: 10.1016/j.apsusc.2021.149884

Entropy-Stabilized Half-Heuslers (TiHf)1/2(Fe1–xCoNi1+x)1/3Sb with Highly Reduced Lattice Thermal Conductivity

Ankit Kumar, Sivasubramaniyan S. Vishak, Anustoop Das, Kanishka Biswas, Prasenjit Ghosh and Surjeet Singh

Chem. Mater., 2025, 37, 1370
DOI: 10.1021/acs.chemmater.4c02094

Separation of CH4/N2 by an ultra‐stable metal–organic framework with the highest breakthrough selectivity

Miao Chang, Fei Wang, Yan Wei, Qingyuan Yang, Jie‐Xin Wang, Dahuan Liu and Jian‐Feng Chen

AIChE Journal, 2022, 68
DOI: 10.1002/aic.17794

Molecular Dynamics Study of the Structural and Diffusion Properties of Dehydrated Layered Double Aluminum and Lithium Hydroxide

V. G. Luk’yanchuk, A. V. Lankin and G. E. Norman

Jetp Lett., 2023, 118, 597
DOI: 10.1134/S002136402360297X

A theoretical study of the role of K on the reverse water-gas shift reaction on Hägg carbide

Xianxuan Ren, Rozemarijn D.E. Krösschell, Zhuowu Men, Peng Wang, Ivo A.W. Filot and Emiel J.M. Hensen

Chinese Journal of Catalysis, 2025, 72, 289
DOI: 10.1016/S1872-2067(24)60278-0

Physical and chemical insights into molecular adsorption of copolymer’s monomers on Rutile surface

D.T. Ta, A.K. Tieu, H. Zhu, M.H. Le, T.T.H. Ta, V.N. Tran and S. Wan

Chemical Physics, 2019, 520, 8
DOI: 10.1016/j.chemphys.2018.12.011

The nature of K promotion of χ-Fe5C2 for high chain-growth probability in the Fischer–Tropsch reaction

Xianxuan Ren, Zhuowu Men, Peng Wang, Ivo A.W. Filot and Emiel J.M. Hensen

Applied Catalysis B: Environment and Energy, 2025, 374, 125403
DOI: 10.1016/j.apcatb.2025.125403

Charges in III-nitrides from electron density partitioning

Roman Gröger and Jan Fikar

Philosophical Magazine, 2026, 106, 650
DOI: 10.1080/14786435.2025.2572371

Tuning graphene’s Fermi level via metal substrates (Pt, Au, Al): A DFT study for tailored gas sensing

Mikhail S. Shilov and Sergey V. Pavlov

Physica E: Low-dimensional Systems and Nanostructures, 2026, 181, 116544
DOI: 10.1016/j.physe.2026.116544

Design Principles for PFAS Adsorption in Three-Dimensional Covalent Organic Frameworks

Daniel D. Mottern, Andrei L. Kolesnikov, Gennady Y. Gor and Joshua Young

J. Phys. Chem. C, 2026
DOI: 10.1021/acs.jpcc.6c01608

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Farnaz Heidar-Zadeh, Paul W. Ayers and Patrick Bultinck

J Mol Model, 2017, 23
DOI: 10.1007/s00894-017-3514-6

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Harindu Rajapaksha, Logan J. Augustine, Sara E. Mason and Tori Z. Forbes

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202305073

A Theoretical Study on the Selective Adsorption of SF6/N2 by M-TTCOF (M = Zn, Cu, Ni, 2H) with Appropriate Pore Size and High Density Adsorption Site

Rui Zhao, Chengfeng Liang, Shumin Chen, Xiangyu Yin, Kunqi Gao and Linxi Hou

J. Phys. Chem. C, 2025, 129, 21145
DOI: 10.1021/acs.jpcc.5c05361

Computational screening of metal–organic frameworks for separation of CO2 and N2 from wet flue gas

Chengxin Ji and Kang Zhang

J Mater Sci, 2024, 59, 9371
DOI: 10.1007/s10853-024-09744-9

Multi-plateau water adsorption of pyrene-based covalent organic frameworks for potential humidity control

Tianyi Liu, Pengfei Cheng, Jiaojiao Liu, Li Yang, Zhen Li, Yimeng Li and Weiqiao Deng

Chemical Engineering Journal, 2024, 502, 157851
DOI: 10.1016/j.cej.2024.157851

Study of chemical, kinetic, and theoretical sorption properties of activated carbons obtained from agroindustrial origin, comparison of anionic and cationic model molecules: Part II—ZnCl2 activation

Alina Z. Vela-Carrillo, Rodrigo J. Martínez, Luis A. Godínez, Josué D. García-Espinoza, Eugenia Aldeco-Pérez and Irma Robles

Biomass Conv. Bioref., 2025, 15, 10675
DOI: 10.1007/s13399-024-05924-4

Enhanced CO2 capture in partially interpenetrated MOFs: Synergistic effects from functional group, pore size, and steric-hindrance

Sen Liu, Maohuai Wang, Shuxian Wei, Siyuan Liu, Zhaojie Wang, Chi-Man Lawrence Wu, Daofeng Sun and Xiaoqing Lu

Journal of Colloid and Interface Science, 2023, 650, 1361
DOI: 10.1016/j.jcis.2023.07.058

Engineering Pt3Ni and Pt3Co catalysts for high-performance methylcyclohexane dehydrogenation in liquid organic hydrogen carrier systems

Monica Malik, Jin Suk Chung and Sung Gu Kang

Materials Chemistry and Physics, 2026, 352, 132013
DOI: 10.1016/j.matchemphys.2026.132013

Band Edge Reorganization via Symmetry Constraints in Covalent Bonding Heterojunctions Boosts Photocatalytic Metronidazole Degradation

Jing‐Yu Ren, Ying Hua, Xin‐Yi Yang, Shuai Wang, Zhi‐Rui Niu and Yan‐Zhong Zhen

Rare Metals, 2026, 45
DOI: 10.1002/rar2.70100

In Silico Study of Adsorption of Oxide Gases by Mn4 (M = Be, Mg) Monolayers

Vidit B. Zala, Rishit S. Shukla, Asadollah Bafekry, Sanjeev K. Gupta and Pankajkumar N. Gajjar

SSRN Journal, 2022
DOI: 10.2139/ssrn.4164463

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Samantha J. Kruse, Harindu Rajapaksha, Leonard R. MacGillivray, Jay A. LaVerne and Tori Z. Forbes

Chemistry A European J, 2023, 29
DOI: 10.1002/chem.202302653

Understanding Carbon Monoxide Binding and Interactions in M-MOF-74 (M = Mg, Mn, Ni, Zn)

Ishan Pandey, Li-Chiang Lin, Chau-Chyun Chen and Joshua D. Howe

Langmuir, 2023, 39, 18187
DOI: 10.1021/acs.langmuir.3c01551

Non-zero Lennard-Jones parameters for the Toukan–Rahman water model: more accurate calculations of the solvation free energy of organic substances

Alexei Nikitin

J Comput Aided Mol Des, 2020, 34, 437
DOI: 10.1007/s10822-019-00256-2

Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules

Qin Xie and Andrew P. Horsfield

J. Chem. Inf. Model., 2024, 64, 4419
DOI: 10.1021/acs.jcim.4c00376

Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials

Vadim V. Korolev, Artem Mitrofanov, Ekaterina I. Marchenko, Nickolay N. Eremin, Valery Tkachenko and Stepan N. Kalmykov

Chem. Mater., 2020, 32, 7822
DOI: 10.1021/acs.chemmater.0c02468

Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs

Connaire McCready, Kristina Sladekova, Stuart Conroy, José R. B. Gomes, Ashleigh J. Fletcher and Miguel Jorge

J. Chem. Theory Comput., 2024, 20, 4869
DOI: 10.1021/acs.jctc.4c00287

Atomistic mechanism of high ionic conductivity in lithium ytterbium-based halide solid electrolytes: A first-principles study

Limin Wang, Wei Xiao, Lu Sun, Rong Yang, Jinqiu Yu and Ligen Wang

Journal of Rare Earths, 2024, 42, 155
DOI: 10.1016/j.jre.2023.01.013

Influence of Metallic Surface Heterogeneity on Adsorption Dynamics and Orientation of Sulfonyl-Functionalized Ionic Liquids

Arka Prava Sarkar, Muhammad Saleh and Sandeep Kumar Reddy

Langmuir, 2026, 42, 4839
DOI: 10.1021/acs.langmuir.5c05813

Can crosslinking improve both CO2 permeability and plasticization resistance in 6FDA–pBAPS/DABA copolyimides?

Marcel Balçık, Sadiye Velioğlu, S. Birgül Tantekin-Ersolmaz and M. Göktuğ Ahunbay

Polymer, 2020, 205, 122789
DOI: 10.1016/j.polymer.2020.122789

Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation

Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Bert M. Weckhuysen, Monica Calatayud and Frank De Proft

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200785

Adsorption of per- and polyfluoroalkyl substances (PFAS) by quaternary ammonium and fluorine-functionalized macrocyclic sorbents: A comprehensive experimental and simulation study

Yilang Sun, Ameevardhan Singh Patyal, George Hana, Ke Wu, Isreq Real, Chao Zhou, Jennifer L. Guelfo, Joshua D. Howe and Yuexiao Shen

Water Research, 2026, 290, 125006
DOI: 10.1016/j.watres.2025.125006

Energy and Charge Transfer at the Boron Nitride Nanotube—Catalyst Growth Interface

Ben McLean, Grant B. Webber and Alister J. Page

J. Phys. Chem. C, 2020, 124, 11662
DOI: 10.1021/acs.jpcc.0c00748

Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture

Yifan Gu, Jia-Jia Zheng, Ken-ichi Otake, Shigeyoshi Sakaki, Hirotaka Ashitani, Yoshiki Kubota, Shogo Kawaguchi, Ming-Shui Yao, Ping Wang, Ying Wang, Fengting Li and Susumu Kitagawa

Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-39470-w

Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B)

J. Juan, L. Fernández-Werner, P. Bechthold, M.J. Jiménez, P.V. Jasen, R. Faccio and E.A. Gonzalez

Applied Surface Science, 2021, 566, 150679
DOI: 10.1016/j.apsusc.2021.150679

A reference‐free stockholder partitioning method based on the force on electrons

Stijn Fias, Farnaz Heidar‐Zadeh, James S. M. Anderson, Paul W. Ayers and Robert G. Parr

J Comput Chem, 2018, 39, 1044
DOI: 10.1002/jcc.25114

Theoretical study on adsorption and separation of SF6/N2 by halogenated two-dimensional imine-based covalent organic frameworks

Shumin Chen, Chengfeng Liang, Rui Zhao, Kunqi Gao, Longqiang Xiao and Linxi Hou

Materials Today Communications, 2025, 48, 113481
DOI: 10.1016/j.mtcomm.2025.113481

Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications

Siby Thomas, Ajith Kulangara Madam and Mohsen Asle Zaeem

J. Phys. Chem. C, 2020, 124, 5910
DOI: 10.1021/acs.jpcc.9b11441

The interaction of the structure-directing agent with the zeolite framework determines germanium distribution in SCM-15 germanosilicate

Stoyan P. Gramatikov, Petko St. Petkov, Zhendong Wang, Weimin Yang and Georgi N. Vayssilov

Front. Chem. Sci. Eng., 2024, 18
DOI: 10.1007/s11705-024-2417-1

Molecular Dynamics Study of the Structural and Diffusion Properties of Dehydrated Layered Double Aluminum and Lithium Hydroxide

V. G. Luk'yanchuk, A. V. Lankin and G. E. Norman

Pisʹma v žurnal êksperimentalʹnoj i teoretičeskoj fiziki, 2023, 118, 609
DOI: 10.31857/S1234567823200107

Enhancement of Ethane Selectivity in Ethane–Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks

João Pires, Joana Fernandes, Kevin Dedecker, José R. B. Gomes, Germán Pérez-Sánchez, Farid Nouar, Christian Serre and Moisés L. Pinto

ACS Appl. Mater. Interfaces, 2019, 11, 27410
DOI: 10.1021/acsami.9b07115

Influence of Impurities on the Stability of the Ti5Si3 and TiSi Phases

L. S. Chumakova, A. V. Bakulin and S. E. Kulkova

Russ. J. Phys. Chem. B, 2023, 17, 853
DOI: 10.1134/S199079312304005X

Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction

Oxana Andriuc, Martin Siron and Kristin A. Persson

Surface Science, 2025, 758, 122745
DOI: 10.1016/j.susc.2025.122745

Noncovalent Interactions of π Systems with Sulfur: The Atomic Chameleon of Molecular Recognition

William B. Motherwell, Rafael B. Moreno, Ilias Pavlakos, Josephine R. T. Arendorf, Tanzeel Arif, Graham J. Tizzard, Simon J. Coles and Abil E. Aliev

Angewandte Chemie, 2018, 130, 1207
DOI: 10.1002/ange.201708485

Design of nanoscale capacitors based on metallic borophene and insulating boron nitride layers

Y. Mogulkoc, A. Mogulkoc, H. E. Guler and E. Durgun

Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.124002

Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface

A. V. Bakulin and S. E. Kulkova

J. Exp. Theor. Phys., 2019, 129, 413
DOI: 10.1134/S1063776119070033

Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films

Israel C. Ribeiro, Pedro Ivo R. Moraes, Albert F.B. Bittencourt and Juarez L.F. Da Silva

Applied Surface Science, 2024, 678, 161098
DOI: 10.1016/j.apsusc.2024.161098

Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends

Mehdi Zare, Pavel A. Kots, Zachary R. Hinton, Thomas H. Epps, LaShanda T.J. Korley, Stavros Caratzoulas and Dionisios G. Vlachos

Applied Catalysis B: Environment and Energy, 2024, 351, 123969
DOI: 10.1016/j.apcatb.2024.123969

Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces

Andreas Röckert, Jolla Kullgren and Kersti Hermansson

J. Chem. Theory Comput., 2022, 18, 7683
DOI: 10.1021/acs.jctc.2c00135

The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study

A․J․González Fá, P. Bechthold, A. Juan and J.M. Marchetti

Applied Surface Science Advances, 2024, 24, 100657
DOI: 10.1016/j.apsadv.2024.100657

Tailoring Adsorption Properties of Graphitic Surfaces: Toward Improved Anode Materials for Li‐ and Post‐Li Ion Batteries

Jafar Azizi, Axel Groß and Holger Euchner

Batteries & Supercaps, 2026, 9
DOI: 10.1002/batt.202500382

Supported Pt Nanoclusters on Single-Layer MoS2 for the Detection of Cortisol: From Atomistic Scale to Device Modeling

Gabriele Boschetto, Stefania Carapezzi and Aida Todri-Sanial

ACS Appl. Electron. Mater., 2023, 5, 2977
DOI: 10.1021/acsaelm.2c01722

Global Minima Search for Sodium- and Magnesium-Adsorbed Polymorphic Borophene

Vaishnavi Vishnubhotla, Arnab Kabiraj, Aninda J. Bhattacharyya and Santanu Mahapatra

J. Phys. Chem. C, 2022, 126, 8605
DOI: 10.1021/acs.jpcc.2c02727

Adsorption, thermal treatment, and preconcentration of perfluorooctanoic acid (PFOA) on zirconium-based MOFs: Effect of fluorination

Mohammad Shohel, Nathan R. Bays, Nickolas J. Gantzler, Jessica A. LaFond, Samantha M. Kruse, Jessica K. Román-Kustas, Perla A. Salinas, Bidemi T. Fashina, Mark J. Rigali, Andrew W. Knight, N. Scott Bobbitt, Ryan D. Davis and Jessica N. Kruichak

Total Environment Engineering, 2026, 6, 100063
DOI: 10.1016/j.teengi.2025.100063

Effect of the Precursor Chemistry on the Crystallization of Triple Cation Mixed Halide Perovskites

Mriganka Singh, Maged Abdelsamie, Qihua Li, Tim Kodalle, Do-Kyoung Lee, Simon Arnold, Davide R. Ceratti, Jonathan L. Slack, Craig P. Schwartz, Christoph J. Brabec, Shuxia Tao and Carolin M. Sutter-Fella

Chem. Mater., 2023, 35, 7450
DOI: 10.1021/acs.chemmater.3c00799

A large language model-based multi-agent methodology for intelligent materials screening: A case study on MOFs for CO2 capture

Yuanming Li, Jie Zhao, Xiangkun Elvis Cao and Shuangjun Li

Separation and Purification Technology, 2026, 394, 137462
DOI: 10.1016/j.seppur.2026.137462

Surface transformation and interactions of iron oxide in glassy lubricant: An ab initio study

M.H. Le, A.K. Tieu, H. Zhu, D.T. Ta, H. Yu, T.T.H. Ta and V.N. Tran

Chemical Physics, 2020, 538, 110919
DOI: 10.1016/j.chemphys.2020.110919

Unravelling CO Activation on Flat and Stepped Co Surfaces: A Molecular Orbital Analysis

Rozemarijn D.E. Krösschell, Emiel J.M. Hensen and Ivo A.W. Filot

J. Phys. Chem. C, 2024, 128, 8947
DOI: 10.1021/acs.jpcc.4c00144

Robust Material Properties in Epitaxial In2Te3 Thin Films across Varying Thicknesses

Maximilian Buchta, Felix Hoff, Lucas Bothe, Niklas Penner, Christoph Ringkamp, Thomas Schmidt, Jan Köttgen, Timo Veslin, Ka Lei Mak, Jonathan Frank, Dasol Kim and Matthias Wuttig

Small, 2025, 21
DOI: 10.1002/smll.202508738

Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation

Junpeng Yuan, Xiuying Liu, Hui Wang and Xiaodong Li

Computational Materials Science, 2023, 216, 111872
DOI: 10.1016/j.commatsci.2022.111872

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

Vinson Liao, Maximilian Cohen, Yifan Wang and Dionisios G. Vlachos

Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-37664-w

Oxygen and Nitrogen Diffusion in Titanium Nitride

A. V. Bakulin, L. S. Chumakova and S. E. Kulkova

Phys Mesomech, 2025, 28, 55
DOI: 10.1134/S1029959924600836

Theoretical study of the non-covalent functionalization of carbon nanotubes for NO and CO detection

Mohamed Bensifia, Fatima Bouanis and Céline Léonard

Computational Condensed Matter, 2025, 42, e00998
DOI: 10.1016/j.cocom.2024.e00998

Comparison of interatomic potential models on the molecular dynamics simulation of fast-ion conductors: A case study of a Li garnet oxide Li7La3Zr2O12

Jin Dai, Qian Chen, Tobias Glossmann and Wei Lai

Computational Materials Science, 2019, 162, 333
DOI: 10.1016/j.commatsci.2019.02.044

Adsorption of Imidazolium‐Based Ionic Liquid On Pt(111) Surface Studied Using Density Functional Theory

Arka Prava Sarkar and Sandeep K. Reddy

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202400458

Adsorption of ionic liquids forming species on Ti3C2T MXenes surfaces by first-principle calculations

Abner M. Sampaio, Julian F.R.V. Silveira, Luis G. Dias, Juarez L.F. Da Silva and Leonardo J.A. Siqueira

FlatChem, 2022, 35, 100413
DOI: 10.1016/j.flatc.2022.100413

Lattice stability and point defect energetics of TiSi2 and TiGe2 allotropes from first-principles calculations

David L. Brown, Kevin S. Jones and Simon R. Phillpot

Journal of Applied Physics, 2021, 129
DOI: 10.1063/5.0029990