Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory

Hong-Zhou Ye and Timothy C. Berkelbach

Faraday Discuss., 2024, 254, 628
DOI: 10.1039/D4FD00041B

Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT

Edmar A. Soares, Joachim Paier, Leonard Gura, Kristen Burson, Catherine Ryczek, Zechao Yang, Fernando Stavale, Markus Heyde and Hans-Joachim Freund

Phys. Chem. Chem. Phys., 2022, 24, 29721
DOI: 10.1039/D2CP04624E

Assignment of IR spectra of ethanol at Brønsted sites of H-ZSM-5 to monomer adsorption using a Fermi resonance model

Dipanshu Kumar, Joachim Sauer, Alessia Airi, Silvia Bordiga and Daria Ruth Galimberti

Phys. Chem. Chem. Phys., 2025, 27, 550
DOI: 10.1039/D4CP03861D

Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI

Henning Windeck, Fabian Berger and Joachim Sauer

Phys. Chem. Chem. Phys., 2024, 26, 23588
DOI: 10.1039/D4CP02851A

Extension of the D3 and D4 London dispersion corrections to the full actinides series

Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Andreas Hansen and Markus Bursch

Phys. Chem. Chem. Phys., 2024, 26, 21379
DOI: 10.1039/D4CP01514B

A computational study of the interaction of oxygenates with the surface of rutile TiO2(110). Structural and electronic trends

C Rohmann and H Idriss

J. Phys.: Condens. Matter, 2022, 34, 154002
DOI: 10.1088/1361-648X/ac4d5b

Rigid Body Approximation for the Anharmonic Description of Molecule–Surface Vibrations

Marcin Rybicki and Joachim Sauer

J. Chem. Theory Comput., 2022, 18, 5618
DOI: 10.1021/acs.jctc.2c00597

Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database

Cameron J. Nickerson, Kyle R. Bryenton, Alastair J. A. Price and Erin R. Johnson

J. Phys. Chem. A, 2023, 127, 8712
DOI: 10.1021/acs.jpca.3c04332

Adsorption and cracking of propane by zeolites of different pore size

Fabian Berger, Marcin Rybicki and Joachim Sauer

Journal of Catalysis, 2021, 395, 117
DOI: 10.1016/j.jcat.2020.12.008

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis and Angelos Michaelides

J. Am. Chem. Soc., 2023, 145, 25372
DOI: 10.1021/jacs.3c09616

Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes

Tyler J. Hughes, Robert A. Shaw and Salvy P. Russo

J. Phys. Chem. A, 2020, 124, 9552
DOI: 10.1021/acs.jpca.0c06595

Adsorption and Surface Diffusion of Atomic Ru on TiN and SiO2: A First-Principles Study

Changhyun Ahn, Ju Hyeon Jung, Jae Jung Kim, Dong-Chan Lee and Bonggeun Shong

Coatings, 2023, 13, 1020
DOI: 10.3390/coatings13061020

A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal‐Organic Framework

Reshma Jose, Sourav Pal and Gopalan Rajaraman

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200257

Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface

Dóra Vörös, Andrea Angeletti, Cesare Franchini, Sebastian Mai and Leticia González

J. Phys. Chem. C, 2023, 127, 22964
DOI: 10.1021/acs.jpcc.3c05552

Stacking of charge-density waves in 2H−NbSe2 bilayers

F. Cossu, D. Nafday, K. Palotás, M. Biderang, H.-S. Kim, A. Akbari and I. Di Marco

Phys. Rev. Research, 2024, 6
DOI: 10.1103/PhysRevResearch.6.043111

Cause, Regulation and Utilization of Dye Aggregation in Dye-Sensitized Solar Cells

Fang Xu, Thomas T. Testoff, Lichang Wang and Xueqin Zhou

Molecules, 2020, 25, 4478
DOI: 10.3390/molecules25194478

DFT investigation of metal-decorated silicon carbide nanosheets for the adsorption of NH3

Lucia G. Arellano, Brandom J. Cid, José E. Santana, Francisco De Santiago, Álvaro Miranda, Alejandro Trejo, Fernando Salazar, Luis A. Pérez and Miguel Cruz-Irisson

Materials Today Communications, 2023, 36, 106704
DOI: 10.1016/j.mtcomm.2023.106704

Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields

Bowen Zheng, Grace X. Gu, Carine dos Santos, Rodrigo Neumann Barros Ferreira, Mathias Steiner and Binquan Luan

APL Machine Learning, 2024, 2
DOI: 10.1063/5.0190372

Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani, Angelos Michaelides, Dario Alfè and Andrea Zen

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0254021

Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted‐Acid Sites in the Zeolite H‐MFI

Henning Windeck, Fabian Berger and Joachim Sauer

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202303204

Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites

Céline Chizallet, Christophe Bouchy, Kim Larmier and Gerhard Pirngruber

Chem. Rev., 2023, 123, 6107
DOI: 10.1021/acs.chemrev.2c00896

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters

Benjamin X. Shi, David J. Wales, Angelos Michaelides and Chang Woo Myung

J. Chem. Theory Comput., 2024, 20, 5306
DOI: 10.1021/acs.jctc.4c00379

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Pablo G. Lustemberg, Chengwu Yang, Yuemin Wang, Christof Wöll and M. Verónica Ganduglia-Pirovano

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0153745

Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to recommendations

Michael Fischer and Jakob Brauer

ChemistryOpen, 2024, 13
DOI: 10.1002/open.202300273

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

Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites

Fabian Berger, Marcin Rybicki and Joachim Sauer

ACS Catal., 2023, 13, 2011
DOI: 10.1021/acscatal.2c05493

Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI)

Marcin Rybicki, Kaido Sillar and Joachim Sauer

J. Phys. Chem. Lett., 2022, 13, 11595
DOI: 10.1021/acs.jpclett.2c03302

Density functional theory modeling of critical properties of perovskite oxides for water splitting applications

Krishna K. Ghose, Joshua J. Brown, Terry J. Frankcombe, Alister Page and Alicia Bayon

WIREs Energy & Environment, 2023, 12
DOI: 10.1002/wene.476

Assessing vibrational frequencies of CO adsorbed on cerium oxide surfaces using SCAN and r2SCAN functionals

Alexander Contreras-Payares, Pablo G. Lustemberg and M. Verónica Ganduglia-Pirovano

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0275424

Accurate large-scale simulations of siliceous zeolites by neural network potentials

Andreas Erlebach, Petr Nachtigall and Lukáš Grajciar

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00865-w

Zeo-1, a computational data set of zeolite structures

Leonid Komissarov and Toon Verstraelen

Sci Data, 2022, 9
DOI: 10.1038/s41597-022-01160-5

Interactions between glucosides of the tip of the S1 subunit of SARS-CoV-2 spike protein and dry and wet surfaces of CuO and Cu—A model for the surfaces of coinage metals

Cláudio M. Lousada

Colloids and Surfaces B: Biointerfaces, 2022, 214, 112465
DOI: 10.1016/j.colsurfb.2022.112465

Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted‐Acid Sites in the Zeolite H‐MFI

Henning Windeck, Fabian Berger and Joachim Sauer

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202303204

DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials

Ruben Goeminne, Louis Vanduyfhuys, Veronique Van Speybroeck and Toon Verstraelen

J. Chem. Theory Comput., 2023, 19, 6313
DOI: 10.1021/acs.jctc.3c00495

Adsorption and Decomposition Mechanisms of Vapor Growth Carbon Fiber on SiO2 in Non-Catalytic Conditions: A First-Principles Study

Chen Ma, Fanguang Zeng and Shenbo Yang

Crystals, 2025, 15, 195
DOI: 10.3390/cryst15020195

Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Rawlings A. Timothy, Hitler Louis, Eze A. Adindu, Terkumbur E. Gber, Ernest C. Agwamba, Offiong E. Offiong and Anthony M.S. Pembere

Journal of Molecular Liquids, 2023, 390, 122950
DOI: 10.1016/j.molliq.2023.122950

Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels

Dávid Vrška, Michal Pitoňák and Tomáš Bučko

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0205448

M3C2(OH)2 (M = Zr and Hf): An Ideal Electrode Material for sub‐5 nm 2D Field‐Effect Transistors

Mi‐Mi Dong, Ze‐Wen Hao, Yue Niu, Chuan‐Kui Wang and Xiao‐Xiao Fu

Adv Materials Inter, 2022, 9
DOI: 10.1002/admi.202201166

Ab Initio Predictions of Adsorption in Flexible Metal–Organic Frameworks for Water Harvesting Applications

Ruben Goeminne and Veronique Van Speybroeck

J. Am. Chem. Soc., 2025, 147, 3615
DOI: 10.1021/jacs.4c15287

Strength of London Dispersion Forces in Organic Structure Directing Agent—Zeolite Assemblies

Karima Ata, Tzonka Mineva and Bruno Alonso

Molecules, 2024, 29, 4489
DOI: 10.3390/molecules29184489

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda and Rafael Gómez-Bombarelli

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0044927

Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow

Hassan A. Aljama, Martin Head-Gordon and Alexis T. Bell

Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-29505-z

Confinement effects and acid strength in zeolites

Emanuele Grifoni, GiovanniMaria Piccini, Johannes A. Lercher, Vassiliki-Alexandra Glezakou, Roger Rousseau and Michele Parrinello

Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-22936-0