Shyam K. Pahari, Tugba Ceren Gokoglan, Benjoe Rey B. Visayas, Jennifer Woehl, James A. Golen, Rachael Howland, Maricris L. Mayes, Ertan Agar and Patrick J. Cappillino

RSC Adv., 2021, 11, 5432
DOI: 10.1039/D0RA10913D

Molecular mechanism and binding free energy of doxorubicin intercalation in DNA

Bahaa Jawad, Lokendra Poudel, Rudolf Podgornik, Nicole F. Steinmetz and Wai-Yim Ching

Phys. Chem. Chem. Phys., 2019, 21, 3877
DOI: 10.1039/C8CP06776G

Synergy between experimental and computational studies of aromatic stacking interactions

Jung wun Hwang, Ping Li and Ken D. Shimizu

Org. Biomol. Chem., 2017, 15, 1554
DOI: 10.1039/C6OB01985D

Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening

Qi Zhang, Abhishek Khetan, Elif Sorkun and Süleyman Er

J. Mater. Chem. A, 2022, 10, 22214
DOI: 10.1039/D2TA05674G

Pyran based bipodal D–π–A systems: colorimetric and ratiometric sensing of mercury – experimental and theoretical approach

Pookalavan Karicherry Vineetha, Aravind Krishnan, Ajayakumar Aswathy, Parvathy O. Chandrasekaran and Narayanapillai Manoj

New J. Chem., 2021, 45, 15780
DOI: 10.1039/D1NJ01167G

Nucleotides containing variously modified sugars: energetics, structure, and mechanical properties

Yevgen P. Yurenko, Jan Novotný, Tymofii Yu. Nikolaienko and Radek Marek

Phys. Chem. Chem. Phys., 2016, 18, 1615
DOI: 10.1039/C5CP05478H

Unravelling the mechanism of the organocatalyzed aminolytic kinetic resolution of α-nitroepoxides: a theoretical study

Amedeo Capobianco, Sara Meninno and Alessandra Lattanzi

Catal. Sci. Technol., 2020, 10, 1422
DOI: 10.1039/C9CY01800J

A molecular dynamics study of conformations of beta-cyclodextrin and its eight derivatives in four different solvents

Wasinee Khuntawee, Mikko Karttunen and Jirasak Wong-ekkabut

Phys. Chem. Chem. Phys., 2017, 19, 24219
DOI: 10.1039/C7CP04009A

Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces

Lei Zhao and Jiangtao Cheng

RSC Adv., 2019, 9, 16423
DOI: 10.1039/C9RA02578B

A molecular dynamics study of the complete binding process of meropenem to New Delhi metallo-β-lactamase 1

Juan Duan, Chuncai Hu, Jiafan Guo, Lianxian Guo, Jia Sun and Zuguo Zhao

Phys. Chem. Chem. Phys., 2018, 20, 6409
DOI: 10.1039/C7CP07459J

Anthracene-incorporated cyanostilbene based donor–acceptor systems: intramolecular charge transfer and aggregation induced emission

Cherumannil Femina, M. Shanthil, Pookkottu K. Sajith and Reji Thomas

New J. Chem., 2023, 47, 13810
DOI: 10.1039/D3NJ00478C

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics

Andriy Kovalenko and Sergey Gusarov

Phys. Chem. Chem. Phys., 2018, 20, 2947
DOI: 10.1039/C7CP05585D

Comprehensive study on the degradation of ochratoxin A in water by spectroscopic techniques and DFT calculations

Iris Cagnasso, Glauco Tonachini, Silvia Berto, Agnese Giacomino, Luisa Mandrile, Andrea Maranzana and Francesca Durbiano

RSC Adv., 2019, 9, 19844
DOI: 10.1039/C9RA02086A

Molecular engineering of organic electroactive materials for redox flow batteries

Yu Ding, Changkun Zhang, Leyuan Zhang, Yangen Zhou and Guihua Yu

Chem. Soc. Rev., 2018, 47, 69
DOI: 10.1039/C7CS00569E

A LSER-based model to predict the solubilizing effect of drugs by inclusion with cucurbit[7]uril

Enping Cheng, Yangyan Zeng, Yan Huang, Tiezhu Su, Yang Yang, Li Peng and Jun Li

RSC Adv., 2020, 10, 24542
DOI: 10.1039/D0RA03394D

Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review

Jithin John Varghese and Samir H. Mushrif

React. Chem. Eng., 2019, 4, 165
DOI: 10.1039/C8RE00226F

Understanding the HIV-CA protein and the ligands that bind at the N-terminal domain (NTD) - C-terminal domain (CTD) interface

Stuart Lang

RSC Med. Chem., 2025, 16, 2373
DOI: 10.1039/D5MD00111K

Fast and accurate calculation of hydration energies of molecules and ions

Alexander A. Voityuk and Sergei F. Vyboishchikov

Phys. Chem. Chem. Phys., 2020, 22, 14591
DOI: 10.1039/D0CP02667K

Predicting small molecules solubility on endpoint devices using deep ensemble neural networks

Mayk Caldas Ramos and Andrew D. White

Digital Discovery, 2024, 3, 786
DOI: 10.1039/D3DD00217A

Substituted glycolides from natural sources: preparation, alcoholysis and polymerization

Ilya E. Nifant'ev, Andrey V. Shlyakhtin, Vladimir V. Bagrov, Alexander N. Tavtorkin, Pavel D. Komarov, Andrei V. Churakov and Pavel V. Ivchenko

Polym. Chem., 2020, 11, 6890
DOI: 10.1039/D0PY01297A

Predicting dinitrogen activation by borenium and borinium cations

Chenshu Dai and Jun Zhu

Phys. Chem. Chem. Phys., 2022, 24, 14651
DOI: 10.1039/D2CP01233B

Structure–property correlations of the nonlinear optical properties of a few bipodal D–π–A molecules – an experimental and theoretical approach

P. K. Vineetha, A. Aswathy, E. Shiju, K. Chandrasekharan and N. Manoj

New J. Chem., 2020, 44, 6142
DOI: 10.1039/C9NJ06344G

Insight into the solvent effects on ethanol oxidation on Ir(100)

Ruitao Wu and Lichang Wang

Phys. Chem. Chem. Phys., 2023, 25, 2190
DOI: 10.1039/D2CP04899J

Enhancing predictive models for solubility in multicomponent solvent systems using semi-supervised graph neural networks

Hojin Jung, Christopher D. Stubbs, Sabari Kumar, Raúl Pérez-Soto, Su-min Song, Yeonjoon Kim and Seonah Kim

Digital Discovery, 2025, 4, 1492
DOI: 10.1039/D5DD00015G

Solvent similarity index

Mark D. Driver and Christopher A. Hunter

Phys. Chem. Chem. Phys., 2020, 22, 11967
DOI: 10.1039/D0CP01570A

Graphical Gaussian process regression model for aqueous solvation free energy prediction of organic molecules in redox flow batteries

Peiyuan Gao, Xiu Yang, Yu-Hang Tang, Muqing Zheng, Amity Andersen, Vijayakumar Murugesan, Aaron Hollas and Wei Wang

Phys. Chem. Chem. Phys., 2021, 23, 24892
DOI: 10.1039/D1CP04475C

Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions

Mark D. Driver, Mark J. Williamson, Joanne L. Cook and Christopher A. Hunter

Chem. Sci., 2020, 11, 4456
DOI: 10.1039/D0SC01288B

Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene

Nabanita Saikia, Shashi P. Karna and Ravindra Pandey

Phys. Chem. Chem. Phys., 2017, 19, 16819
DOI: 10.1039/C7CP02944F

Intermetallic species in the Negishi coupling and their involvement in inhibition pathways

Mikhail V. Polynski and Evgeny A. Pidko

Catal. Sci. Technol., 2019, 9, 4561
DOI: 10.1039/C9CY00752K

Ultrafast excited state relaxation dynamics of pyran-based D–π–A systems: solvent polarity controls the triplet state

Pookalavan Karicherry Vineetha, Chinju Govind, Venugopal Karunakaran and Narayanapillai Manoj

Phys. Chem. Chem. Phys., 2024, 26, 5479
DOI: 10.1039/D3CP04338J

Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects

Stefan Hervø-Hansen, Daoyang Lin, Kento Kasahara and Nobuyuki Matubayasi

Chem. Sci., 2024, 15, 477
DOI: 10.1039/D3SC04617F

Catalytic properties of the ferryl ion in the solid state: a computational review

Fernan Saiz and Leonardo Bernasconi

Catal. Sci. Technol., 2022, 12, 3069
DOI: 10.1039/D2CY00200K

Assessing pH- and temperature-dependence in the aqueous phase partitioning of organic acids and bases in the atmosphere

Olivia M. Driessen and Jennifer G. Murphy

Environ. Sci.: Atmos., 2025, 5, 591
DOI: 10.1039/D5EA00034C

Ab initio investigation of the aqueous solvation of the nitrate ion

Spencer R. Pruitt, Kurt R. Brorsen and Mark S. Gordon

Phys. Chem. Chem. Phys., 2015, 17, 27027
DOI: 10.1039/C5CP04445F

Enhancing the Am3+/Cm3+separation ability by weakening the binding affinity of N donor atoms: a comparative theoretical study of N, O combined extractants

Pin-Wen Huang, Cong-Zhi Wang, Qun-Yan Wu, Jian-Hui Lan, Zhi-Fang Chai and Wei-Qun Shi

Dalton Trans., 2021, 50, 3559
DOI: 10.1039/D0DT04266H

Delfos: deep learning model for prediction of solvation free energies in generic organic solvents

Hyuntae Lim and YounJoon Jung

Chem. Sci., 2019, 10, 8306
DOI: 10.1039/C9SC02452B

Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models

William J. Zamora, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols and F. Javier Luque

Phys. Chem. Chem. Phys., 2023, 25, 17952
DOI: 10.1039/D3CP01428B

Thermodynamic and kinetic hydricities of metal-free hydrides

Stefan Ilic, Abdulaziz Alherz, Charles B. Musgrave and Ksenija D. Glusac

Chem. Soc. Rev., 2018, 47, 2809
DOI: 10.1039/C7CS00171A

Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells

Jelena Belić, Arno Förster, Jan Paul Menzel, Francesco Buda and Lucas Visscher

Phys. Chem. Chem. Phys., 2022, 24, 197
DOI: 10.1039/D1CP04218A

Δ-Machine learning for quantum chemistry prediction of solution-phase molecular properties at the ground and excited states

Xu Chen, Pinyuan Li, Eugen Hruska and Fang Liu

Phys. Chem. Chem. Phys., 2023, 25, 13417
DOI: 10.1039/D3CP00506B

The coupling of experiments with density functional theory in the studies of the electrochemical hydrogen evolution reaction

Mingpeng Chen, Tyler J. Smart, Shanwen Wang, Tianyi Kou, Dun Lin, Yuan Ping and Yat Li

J. Mater. Chem. A, 2020, 8, 8783
DOI: 10.1039/D0TA02549F

Towards understanding solvation effects on the conformational entropy of non-rigid molecules

Johannes Gorges, Stefan Grimme, Andreas Hansen and Philipp Pracht

Phys. Chem. Chem. Phys., 2022, 24, 12249
DOI: 10.1039/D1CP05805C

Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)

R. E. Skyner, J. B. O. Mitchell and C. R. Groom

CrystEngComm, 2017, 19, 641
DOI: 10.1039/C6CE02119K

Controlled synthesis of spinous gold nanoparticles and their use for surface-enhanced Raman scattering (SERS) detection of the antibiotic sulfathiazole

Khuong Quoc Vo, Man Van Tran, Thu Anh Nguyen, Anh-Thi Tran Cao, Sy Van Vu, Kha Ni Tran, Nguyen Thanh Si and Vu-Nhat Pham

New J. Chem., 2023, 47, 6833
DOI: 10.1039/D3NJ00330B

Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications

Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Abrar Ul Hassan and Khalid Abdullah Alrashidi

RSC Adv., 2024, 14, 32482
DOI: 10.1039/D4RA05290K

Designing solvent systems using self-evolving solubility databases and graph neural networks

Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton and Seonah Kim

Chem. Sci., 2024, 15, 923
DOI: 10.1039/D3SC03468B

The Current Limits in Virtual Screening and Property Prediction

Michael C Hutter

Future Med. Chem., 2018, 10, 1623
DOI: 10.4155/fmc-2017-0303

Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models

Jonathan G. M. Conn, James W. Carter, Justin J. A. Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L. Ratkova, Stephen D. Pickett, James L. McDonagh and David S. Palmer

J. Chem. Inf. Model., 2023, 63, 1099
DOI: 10.1021/acs.jcim.2c01189

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches

Fernando D. Prieto-Martínez, Jennifer Mendoza-Cañas and Karina Martínez-Mayorga

Computation, 2024, 12, 94
DOI: 10.3390/computation12050094

Synthesis and Characterization of a New Hydrogen-Bond-Stabilized 1,10-Phenanthroline–Phenol Schiff Base: Integrated Spectroscopic, Electrochemical, Theoretical Studies, and Antimicrobial Evaluation

Alexander Carreño, Evys Ancede-Gallardo, Ana G. Suárez, Marjorie Cepeda-Plaza, Mario Duque-Noreña, Roxana Arce, Manuel Gacitúa, Roberto Lavín, Osvaldo Inostroza, Fernando Gil, Ignacio Fuentes and Juan A. Fuentes

Chemistry, 2025, 7, 135
DOI: 10.3390/chemistry7040135

To the Final Goal: Can We Predict and Suggest Mutations for Protein to Develop Desired Phenotype?

Joo-Hyun Seo, Won-Ki Min, Seung-Geun Lee, Hyungdon Yun and Byung-Gee Kim

Biotechnol Bioproc E, 2018, 23, 134
DOI: 10.1007/s12257-018-0064-4

Understanding Catalyst Structure–Selectivity Relationships in Pd-Catalyzed Enantioselective Methoxycarbonylation of Styrene

Simone Gallarati, Paul Dingwall, José A. Fuentes, Michael Bühl and Matthew L. Clarke

Organometallics, 2020, 39, 4544
DOI: 10.1021/acs.organomet.0c00613

Molecular Modelling of Cyclodextrin Inclusion Complexes of 2-((Morpholinoimino)Methyl)Benzoic Acid and its Heterocyclic Derivative

O.A. Nurkenov, S.D. Fazylov, A.K. Syzdykov, Z.M. Muldakhmetov, A.R. Kovrizhina, A.I. Khlebnikov, T.M. Seilkhanov, S.K. Kabiyeva, A.T. Takibayeva and A.Zh. Mendibayeva

Eurasian Chem.-Technol. J., 2025, 27, 269
DOI: 10.18321/ectj1674

Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential

Kaoru Hisama, Gerardo Valadez Huerta and Michihisa Koyama

Computational Materials Science, 2023, 218, 111955
DOI: 10.1016/j.commatsci.2022.111955

Electrochemical and theoretical study of nickel(II) containing different 2,2′:6′,2″-terpyridines

N.G.S. Mateyise, M.M. Conradie and J. Conradie

Polyhedron, 2024, 259, 117075
DOI: 10.1016/j.poly.2024.117075

CO2 reduction to CH4: Harnessing Fe1@B12N12 as single atom catalyst for environment restoration

Abdulrahman Allangawi, Khurshid Ayub, Abdulaziz A. Al-Saadi, Mazhar Amjad Gilani and Tariq Mahmood

Surfaces and Interfaces, 2025, 61, 106062
DOI: 10.1016/j.surfin.2025.106062

Predicting Solvation Free Energies Using Electronegativity-Equalization Atomic Charges and a Dense Neural Network: A Generalized-Born Approach

Sergei F. Vyboishchikov

J. Chem. Theory Comput., 2023, 19, 8340
DOI: 10.1021/acs.jctc.3c00858

A general linear free energy relationship for predicting partition coefficients of neutral organic compounds

Deliang Chen, Qingyun Wang, Yibao Li, Yongdong Li, Hui Zhou and Yulan Fan

Chemosphere, 2020, 247, 125869
DOI: 10.1016/j.chemosphere.2020.125869

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Sebastian Spicher, Christoph Plett, Philipp Pracht, Andreas Hansen and Stefan Grimme

J. Chem. Theory Comput., 2022, 18, 3174
DOI: 10.1021/acs.jctc.2c00239

Redox and Photophysical Properties of Four Subphthalocyanines Containing Ferrocenylcarboxylic Acid as Axial Ligands

Pieter J. Swarts and Jeanet Conradie

Inorg. Chem., 2020, 59, 7444
DOI: 10.1021/acs.inorgchem.0c00150

Substitutional effects on the reactivity and thermal stability of dihydropyrimidinones

Rasheed A. Adigun, Frederick P. Malan, Mohammed O. Balogun and Natasha October

Journal of Molecular Structure, 2021, 1223, 129193
DOI: 10.1016/j.molstruc.2020.129193

Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces

Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer and Chris-Kriton Skylaris

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0021210

Mechanistic Insights into the Demethylation of Lignin‐Derived Structures Using Protic Ionic Liquids: A Density Functional Theory Study

Dhirendra Kumar Mishra, Kenneth L. Sale, Blake A. Simmons and Hemant Choudhary

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202500374

Hydrogen Bond Contribution to Drug Bioavailability: cheminformatics approach

O.A. Raevsky

BMCRM, 2018, 1, e00060
DOI: 10.18097/BMCRM00060

An interpretable graph representation learning model for accurate predictions of drugs aqueous solubility

Qiufen Chen, Yuewei Zhang, Peng Gao and Jun Zhang

Artificial Intelligence Chemistry, 2023, 1, 100010
DOI: 10.1016/j.aichem.2023.100010

A 3D-RISM-KH study of liquid nitromethane, nitroethane, and nitrobenzene as solvents

Dipankar Roy and Andriy Kovalenko

Journal of Molecular Liquids, 2021, 332, 115857
DOI: 10.1016/j.molliq.2021.115857

Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules

Fernando Marques Carvalho, Yuri Alves de Oliveira Só, Alessandra Sofia Kiametis Wernik, Mônica de Abreu Silva and Ricardo Gargano

J Mol Model, 2021, 27
DOI: 10.1007/s00894-021-04851-9

Novel strategies for the formulation and processing of poorly water-soluble drugs

Katrin Göke, Thomas Lorenz, Alexandros Repanas, Frederic Schneider, Denise Steiner, Knut Baumann, Heike Bunjes, Andreas Dietzel, Jan H. Finke, Birgit Glasmacher and Arno Kwade

European Journal of Pharmaceutics and Biopharmaceutics, 2018, 126, 40
DOI: 10.1016/j.ejpb.2017.05.008

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Alex M. Maldonado, Yasemin Basdogan, Joshua T. Berryman, Susan B. Rempe and John A. Keith

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/1.5143207

Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis

Diana Yepes, Jorge I. Martínez-Araya and Pablo Jaque

J Mol Model, 2018, 24
DOI: 10.1007/s00894-017-3563-x

Solubility enhancement of Cefpodoxime acid by aqueous solution of paracetamol through acoustical, polarizable continuum model and antimicrobial activity studies

S.G. Mohammed Hussain, R. Kumar, T. Lalitha Sree, P. Balu and V. Kannappan

Journal of Molecular Liquids, 2024, 395, 123918
DOI: 10.1016/j.molliq.2023.123918

Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactions

Abdulrahman Allangawi, Khurshid Ayub, Mazhar Amjad Gilani, Abdulla Ebrahim, Muhammad Imran and Tariq Mahmood

International Journal of Hydrogen Energy, 2024, 61, 47
DOI: 10.1016/j.ijhydene.2024.02.294

A Two‐Stage Machine Learning Framework With Physically Inspired Descriptors for Efficient Prediction of Hydration Free Energies

Luyang Jia, Zhan‐Yun Zhang, Bin‐Bin Xie, Lin Shen and Wei‐Hai Fang

Chemistry Methods, 2026, 6
DOI: 10.1002/cmtd.202500150

Solubility Challenges in Battery Electrolytes

David Reber, Zhiyu Wang, Kiana Amini, Yan Jing, Julia Lorenzetti, Kang Xu, Abhishek Khetan and Qing Wang

Chem. Rev., 2025, 125, 11216
DOI: 10.1021/acs.chemrev.5c00332

Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Hannes H. Loeffler, Stefano Bosisio, Guilherme Duarte Ramos Matos, Donghyuk Suh, Benoit Roux, David L. Mobley and Julien Michel

J. Chem. Theory Comput., 2018, 14, 5567
DOI: 10.1021/acs.jctc.8b00544

Interaction of peptides with cell membranes: insights from molecular modeling

Zhen-lu Li, Hong-ming Ding and Yu-qiang Ma

J. Phys.: Condens. Matter, 2016, 28, 083001
DOI: 10.1088/0953-8984/28/8/083001

Solubility of Sulfanilamide and Sulfacetamide in neat solvents: Measurements and interpretation using theoretical predictive models, first principle approach and artificial neural networks

Piotr Cysewski, Tomasz Jeliński, Dominika Procek and Aleksandra Dratwa

Fluid Phase Equilibria, 2021, 529, 112883
DOI: 10.1016/j.fluid.2020.112883

Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction

Dipankar Roy and Chandan Patel

Molecules, 2023, 28, 801
DOI: 10.3390/molecules28020801

MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning

Hyuntae Lim and YounJoon Jung

J Cheminform, 2021, 13
DOI: 10.1186/s13321-021-00533-z

Machine learning activation energies of chemical reactions

Toby Lewis‐Atwell, Piers A. Townsend and Matthew N. Grayson

WIREs Comput Mol Sci, 2022, 12
DOI: 10.1002/wcms.1593

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

Guilherme Duarte Ramos Matos, Daisy Y. Kyu, Hannes H. Loeffler, John D. Chodera, Michael R. Shirts and David L. Mobley

J. Chem. Eng. Data, 2017, 62, 1559
DOI: 10.1021/acs.jced.7b00104

DESC: An Automated Strategy to Efficiently Account for Dynamic Environment Effects in Solution

Albert Masip-Sánchez, Josep M. Poblet and Xavier López

J. Chem. Theory Comput., 2025, 21, 2472
DOI: 10.1021/acs.jctc.5c00002

Redox Chemistry of tris(β-diketonate)cobalt(III) Complexes: A Molecular View

Jeanet Conradie

J. Electrochem. Soc., 2022, 169, 046522
DOI: 10.1149/1945-7111/ac6705

Solvent and Autocatalytic Effects on the Stabilisation of the σ‐Complex during Electrophilic Aromatic Chlorination

Ruben Van Lommel, Samuel L. C. Moors and Frank De Proft

Chemistry A European J, 2018, 24, 7044
DOI: 10.1002/chem.201800385

Differential azobenzene solubility increases equilibrium cis/trans ratio in water

C. Brown, S.K. Rastogi, S.L. Barrett, H.E. Anderson, E. Twichell, S. Gralinski, A. McDonald and W.J. Brittain

Journal of Photochemistry and Photobiology A: Chemistry, 2017, 336, 140
DOI: 10.1016/j.jphotochem.2016.12.013

Effects of Solvents on Adsorption Energies: A General Bond-Additivity Model

James Akinola, Charles T. Campbell and Nirala Singh

J. Phys. Chem. C, 2021, 125, 24371
DOI: 10.1021/acs.jpcc.1c06781

MARTINI coarse‐grained model for poly‐ε‐caprolactone in acetone‐water mixtures

Alessio D. Lavino, Paola Carbone and Daniele Marchisio

Can J Chem Eng, 2020, 98, 1868
DOI: 10.1002/cjce.23761

Facile synthesis of 1-butylamino- and 1,4-bis(butylamino)-2-alkyl-9,10-anthraquinone dyes for improved supercritical carbon dioxide dyeing

Julien Jaxel, Hassan Amer, Markus Bacher, Alexander Roller, Matthias Guggenberger, Nele Sophie Zwirchmayr, Christian Hansmann and Falk Liebner

Dyes and Pigments, 2020, 173, 107991
DOI: 10.1016/j.dyepig.2019.107991

Proposed Mechanism for the Antitrypanosomal Activity of Quercetin and Myricetin Isolated from Hypericum afrum Lam.: Phytochemistry, In Vitro Testing and Modeling Studies

Farida Larit, Khaled M. Elokely, Manal A. Nael, Samira Benyahia, Francisco León, Stephen J. Cutler and Mohammed M. Ghoneim

Molecules, 2021, 26, 1009
DOI: 10.3390/molecules26041009

Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds

Jeanet Conradie

J Mol Model, 2024, 30
DOI: 10.1007/s00894-023-05812-0

Dangling Water Molecules Bridge for ESIPT in Aggregated TMP: A Theoretical Study

Lopa Paul and Suman Das

J. Phys. Chem. A, 2023, 127, 6892
DOI: 10.1021/acs.jpca.3c02560

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

James L. McDonagh, Mark A. Vincent and Paul L.A. Popelier

Chemical Physics Letters, 2016, 662, 228
DOI: 10.1016/j.cplett.2016.09.019

Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships

Isolde Sandler, Shaleen Sharma, Bun Chan and Junming Ho

J. Phys. Chem. A, 2021, 125, 9838
DOI: 10.1021/acs.jpca.1c06648

Microsolvation of Histidine—A Theoretical Study of Intermolecular Interactions Based on AIM and SAPT Approaches

Beata Kizior, Jarosław J. Panek and Aneta Jezierska

Symmetry, 2020, 12, 1153
DOI: 10.3390/sym12071153

On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis

Björn Kirchhoff, Elvar Ö. Jónsson, Timo Jacob and Hannes Jónsson

Top Catal, 2023, 66, 1244
DOI: 10.1007/s11244-023-01829-0

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider and Shengyong Yang

Chem. Rev., 2019, 119, 10520
DOI: 10.1021/acs.chemrev.8b00728

Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach

Vipin Kumar and Prabhakar Chetti

J. Comput. Biophys. Chem., 2023, 22, 983
DOI: 10.1142/S2737416523420061

Electronic effect of β‐diketonato ligands on the redox potential of fac and mer tris(β‐diketonato) iron(III) complexes: A density functional theory study and molecular electrostatic potential analysis

Adebayo A. Adeniyi and Jeanet Conradie

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.26036

Synthesis, Electrochemistry, XPS, and DFT Calculations of α-Carbon-Bonded Gold(I) Ferrocenyl- and Ruthenocenyl-Containing β-Diketonato Complexes

Blenerhassitt E. Buitendach, Elizabeth Erasmus, Jeanet Conradie, J. W. Niemantsverdriet, Heinrich Lang and Jannie C. Swarts

Organometallics, 2024, 43, 1334
DOI: 10.1021/acs.organomet.4c00031

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction

Shenzhen Xu and Emily A. Carter

Chem. Rev., 2019, 119, 6631
DOI: 10.1021/acs.chemrev.8b00481

Kinetics and mechanism of triclocarban degradation by the chlorination process: Theoretical calculation and experimental verification

Tao Peng, Chao Xu, Bin Yang, Feng-Long Gu and Guang-Guo Ying

Chemosphere, 2023, 338, 139551
DOI: 10.1016/j.chemosphere.2023.139551

Implicit Solvent Models and Their Applications in Biophysics

Yusuf Bugra Severoglu, Betul Yuksel, Cagatay Sucu, Nese Aral, Vladimir N. Uversky and Orkid Coskuner-Weber

Biomolecules, 2025, 15, 1218
DOI: 10.3390/biom15091218

Polarization Corrections and the Hydration Free Energy of Water

Andrew W. Milne and Miguel Jorge

J. Chem. Theory Comput., 2019, 15, 1065
DOI: 10.1021/acs.jctc.8b01115

The solvation thermodynamics of rose acetate in four mixed solvents: Molecular dynamics simulation, molecular conformation analysis, machine learning and solubility prediction

Ning Wei, Wendian Li, Lei Wu, Xuejian Zhang, Guiyuan Huang, Meiling Jian, Hongli Wang and Feiyan Tao

Journal of Molecular Liquids, 2024, 409, 125449
DOI: 10.1016/j.molliq.2024.125449

Substituente en isomeriese effekte op die reduksieen oksidasiepotensiaal van tris(β-diketonato) mangaan(III) komplekse: DFT en MESP analises

AA Adeniyi and J Conradie

SATNT, 2020, 119
DOI: 10.36303/SATNT.2019.38.1.728

An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

Tosaporn Sattasathuchana, Peng Xu and Mark S. Gordon

J. Phys. Chem. A, 2019, 123, 8460
DOI: 10.1021/acs.jpca.9b05801

Computational insights into E/Z isomerism of fluoxastrobin, an antifungal agent: A DFT/TD-DFT study

Sümeyya Serin

Journal of Molecular Structure, 2023, 1287, 135713
DOI: 10.1016/j.molstruc.2023.135713

Solvent Effect on the Nonlinear Optical Property in Cr(CO)3L Complexes (L = η6-Benzene and η6-Graphene): A Theoretical Study

R. Ghiasi and M. Rahimi

Russ. J. Phys. Chem. B, 2023, 17, 27
DOI: 10.1134/S1990793123010207

Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system

Abdulrahman Allangawi, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

International Journal of Hydrogen Energy, 2024, 53, 989
DOI: 10.1016/j.ijhydene.2023.11.333

Chemical constituents from Macleaya cordata (Willd) R. Br. and their phenotypic functions against a Parkinson’s disease patient-derived cell line

Duy Thanh Nguyen, Jamila Iqbal, Jianying Han, Gregory K. Pierens, Stephen A. Wood, George D. Mellick and Yunjiang Feng

Bioorganic & Medicinal Chemistry, 2020, 28, 115732
DOI: 10.1016/j.bmc.2020.115732

ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents

Lagnajit Pattanaik, Angiras Menon, Volker Settels, Kevin A. Spiekermann, Zipei Tan, Florence H. Vermeire, Frederik Sandfort, Philipp Eiden and William H. Green

J. Phys. Chem. B, 2023, 127, 10151
DOI: 10.1021/acs.jpcb.3c05904

Visible-Light-Mediated Catalyst-Free [2+2] Cycloaddition Reaction for Dihydrocyclobuta[b]naphthalene-3,8-diones Synthesis under Mild Conditions

Hong-Bo Tan, Jia-Ying Zhou, Ying-Shan Liu, Tong Lei, Shi-Yu Wang, Shuang-Shuang Hu, Xu Zhang, Zhi-Gang Xu, Dian-Yong Tang, Zhong-Zhu Chen and Bo-Chu Wang

Molecules, 2023, 28, 7654
DOI: 10.3390/molecules28227654

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes

Sungjin Kim, Adrián Jinich and Alán Aspuru-Guzik

J. Chem. Inf. Model., 2017, 57, 657
DOI: 10.1021/acs.jcim.6b00332

Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding

Megan L. Peach, Raul E. Cachau and Marc C. Nicklaus

J of Molecular Recognition, 2017, 30
DOI: 10.1002/jmr.2618

Disaster informatics: An overview

R.I. Ogie and N. Verstaevel

Progress in Disaster Science, 2020, 7, 100111
DOI: 10.1016/j.pdisas.2020.100111

How solvent determines the molecular reactive conformation and the selectivity: Solvation spheres and energy

Joseelyne Hernández-Lima, Karla Ramírez-Gualito, Beatriz Quiroz-García, Ana Luisa Silva-Portillo, Ernesto Carrillo-Nava and Fernando Cortés-Guzmán

Front. Chem., 2022, 10
DOI: 10.3389/fchem.2022.1012769

CO2-Expanded Ethanol as A Tunable Green Solvent: Experimental Densities, PC-SAFT Predictions, Molecular Dynamics Simulations, and Solvation Insights into Triolein

Lida Wang, Hibiki Matsui, Yao Fu, Tao Zhang, Norihiro Onodera and Chang Yi Kong

Journal of Industrial and Engineering Chemistry, 2026, 157, 438
DOI: 10.1016/j.jiec.2025.10.021

Estimation of the Solubility of Metastable Polymorphs: A Critical Review

Lucrèce Nicoud, Filippo Licordari and Allan S. Myerson

Crystal Growth & Design, 2018, 18, 7228
DOI: 10.1021/acs.cgd.8b01200

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations

Björn Kirchhoff, Elvar Örn Jónsson, Asmus Ougaard Dohn, Timo Jacob and Hannes Jónsson

J. Chem. Theory Comput., 2021, 17, 5863
DOI: 10.1021/acs.jctc.1c00522

What can digitisation do for formulated product innovation and development?

James L McDonagh, William C Swope, Richard L Anderson, Michael A Johnston and David J Bray

Polymer International, 2021, 70, 248
DOI: 10.1002/pi.6056

A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals

Aleks Reinhardt, Pin Yu Chew and Bingqing Cheng

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0173341

Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules

Guilherme Duarte Ramos Matos and David L. Mobley

F1000Res, 2018, 7, 686
DOI: 10.12688/f1000research.14960.1

Machine-learned potentials for solvation modeling

Roopshree Banchode, Surajit Das, Shampa Raghunathan and Raghunathan Ramakrishnan

J. Phys.: Condens. Matter, 2026, 38, 013002
DOI: 10.1088/1361-648X/ae2177

DFT studies of the redox behavior of oligo(aza)pyridines and experimental CVs of 4′-substituted terpyridines

Nandisiwe Ghandi Sibongile Mateyise, Marrigje Marianne Conradie and Jeanet Conradie

Results in Chemistry, 2022, 4, 100667
DOI: 10.1016/j.rechem.2022.100667

Prediction of aqueous solubility of a strongly soluble solute from molecular simulation

James Carruthers, Mauro Ferrario and Jamshed Anwar

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0159402

Summary of DFT calculations coupled with current statistical and/or artificial neural network (ANN) methods to assist experimental NMR data in identifying diastereomeric structures

Ryszard B. Nazarski

Tetrahedron Letters, 2021, 71, 152548
DOI: 10.1016/j.tetlet.2020.152548

Correlations of Crystal Structure and Solubility in Organic Salts: The Case of the Antiplasmodial Drug Piperaquine

Pietro Sacchi, Laura Loconte, Giovanni Macetti, Silvia Rizzato and Leonardo Lo Presti

Crystal Growth & Design, 2019, 19, 1399
DOI: 10.1021/acs.cgd.8b01794

Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures

Franz Waibl, Johannes Kraml, Monica L. Fernández-Quintero, Johannes R. Loeffler and Klaus R. Liedl

J Comput Aided Mol Des, 2022, 36, 101
DOI: 10.1007/s10822-021-00429-y

Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory

Sohvi Luukkonen, Luc Belloni, Daniel Borgis and Maximilien Levesque

J. Chem. Inf. Model., 2020, 60, 3558
DOI: 10.1021/acs.jcim.0c00526

Cyclometalation in the (η3-C5H5)Co(η2-C2H2)(PMe3) and (η3-C9H7)Co(η2-C2H2) (PMe3) complexes: A computational investigation

Reza Ghiasi, Rashin Emami and Maryam Vasfi Sofiyani

Journal of Molecular Liquids, 2021, 325, 115097
DOI: 10.1016/j.molliq.2020.115097

Boosting the predictive performance with aqueous solubility dataset curation

Jintao Meng, Peng Chen, Mohamed Wahib, Mingjun Yang, Liangzhen Zheng, Yanjie Wei, Shengzhong Feng and Wei Liu

Sci Data, 2022, 9
DOI: 10.1038/s41597-022-01154-3

Unravelling the Effect of Donor-Π-Acceptor Architecture in the Design of New Sensitizers Based on 1,3-Indanedione Electron Acceptor-Cum-Anchoring Group and Dssc Applications

Ravi Kumar Kanaparthi, Manjeev Singh and Sudeena Nadendla

SSRN Journal, 2022
DOI: 10.2139/ssrn.4170603

Correlating Excess Volumes for Binary Mixtures of Green Solvents with the Help of Density Functional Theory

Pedro Velho, Ricardo A. Oliveira and Eugénia A. Macedo

Ind. Eng. Chem. Res., 2024, 63, 15990
DOI: 10.1021/acs.iecr.4c02413

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

James L. McDonagh, David S. Palmer, Tanja van Mourik and John B. O. Mitchell

J. Chem. Inf. Model., 2016, 56, 2162
DOI: 10.1021/acs.jcim.6b00033

Relationship between Electron Affinity and Half‐Wave Reduction Potential: A Theoretical Study on Cyclic Electron‐Acceptor Compounds

Joaquín Calbo, Rafael Viruela, Enrique Ortí and Juan Aragó

ChemPhysChem, 2016, 17, 3881
DOI: 10.1002/cphc.201600778

Comprehensive Experimental and Computational Study of η6-Arene Ruthenium(II) and Osmium(II) Complexes Supported by Sulfur Analogues of the β-Diketiminate Ligand

Crystal O’Connor, Darren C. Lawlor, Conor Robinson, Helge Müller-Bunz and Andrew D. Phillips

Organometallics, 2018, 37, 1860
DOI: 10.1021/acs.organomet.8b00111

Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges

Ádám Ganyecz and Mihály Kállay

J. Phys. Chem. A, 2022, 126, 2417
DOI: 10.1021/acs.jpca.1c07904

Multiscale theory, modelling, and simulation of hemicellulose and lignin in solution

A. Kovalenko

Condens. Matter Phys., 2026, 29, 13802
DOI: 10.5488/CMP.29.13802

Repurposing of FDA-Approved NSAIDs for DPP-4 Inhibition as an Alternative for Diabetes Mellitus Treatment: Computational and in Vitro Study

Veera C. S. R. Chittepu, Poonam Kalhotra, Tzayhri Osorio-Gallardo, Tzayhri Gallardo-Velázquez and Guillermo Osorio-Revilla

Pharmaceutics, 2019, 11, 238
DOI: 10.3390/pharmaceutics11050238

An Experimental and DFT Study on Using the Thiosulfate–Glycine Complex as an Alternative Agent of Cyanide in the Gold Leaching Process

Mohammad Rezaee, Sied Ziaedin Shafaei, Hadi Abdollahi, Sima Mohammadnejad and Amir Mabudi

J. Sustain. Metall., 2023, 9, 1239
DOI: 10.1007/s40831-023-00726-w

Quantum mechanical modeling of the interaction of ultradispersed diamond particles with nickel ions

V. V. Tytarenko and V. A. Zabludovsky

J. Phys. Stud., 2023, 27
DOI: 10.30970/jps.27.4602

TARGETED SEARCH FOR INHIBITORS OF THE EPIDERMAL GROWTH FACTOR RECEPTOR BY MOLECULAR DOCKING AND MOLECULAR DYNAMICS METHODS IN A SERIES OF HYDROXYPHENYL DERIVATIVES OF 4-OXOPYRIMIDINEBENZSULFONAMIDE

Oleg I. Kit, Ivan P. Kodonidi, Alexander A. Glushko, Elena M. Frantsiyants, Denis S. Anenko, Irina V. Kaplieva, Alexey S. Chiryapkin and Polina S. Kachesova

IND DRU, 2025, 62, 21
DOI: 10.53879/id.62.12.15834

Reproducing the Ensemble Average Polar Solvation Energy of a Protein from a Single Structure: Gaussian-Based Smooth Dielectric Function for Macromolecular Modeling

Arghya Chakravorty, Zhe Jia, Lin Li, Shan Zhao and Emil Alexov

J. Chem. Theory Comput., 2018, 14, 1020
DOI: 10.1021/acs.jctc.7b00756

Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study

Sergey Pyrlin, Veniero Lenzi, Alexandre Silva, Marta Ramos and Luís Marques

Polymers, 2022, 14, 4525
DOI: 10.3390/polym14214525

DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs

Evangelia Athanasopoulos and Jeanet Conradie

Journal of Molecular Graphics and Modelling, 2024, 129, 108753
DOI: 10.1016/j.jmgm.2024.108753

Predicting Octanol–Water Partition Coefficients of Fluorinated Drug-Like Molecules: A Combined Experimental and Theoretical Study

Ying Min Wu, Yuvixza Lizarme Salas, Yun Cheuk Leung, Luke Hunter and Junming Ho

Australian Journal of Chemistry, 2020, 73, 677
DOI: 10.1071/CH19648

Density Functional Theory Calculations of Redox Potentials of Neptunium Complexes in Ionic Liquid

Zhaomin Wang, Liuming Yan, Baohua Yue, Tao Jiang, Shuming Peng, Weimiao Lv and Dongqing Zhang

J. Electrochem. Soc., 2020, 167, 136503
DOI: 10.1149/1945-7111/abb6c9

Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges

Sergei F. Vyboishchikov and Alexander A. Voityuk

J. Chem. Inf. Model., 2021, 61, 4544
DOI: 10.1021/acs.jcim.1c00885

SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications

Mark D. Driver, Mark J. Williamson, Nicola De Mitri, Teodor Nikolov and Christopher A. Hunter

J. Chem. Inf. Model., 2021, 61, 5331
DOI: 10.1021/acs.jcim.1c01006

A C-PCM Outlook of Structural and Spectroscopic (IR, 1H NMR) Properties of [Cp2Mo(6-mercaptopurine)]Cl Complex

Maryam Azari, Reza Ghiasi and Behrooz Mirza

Chemistry Africa, 2024, 7, 2029
DOI: 10.1007/s42250-024-00889-3

Electronic Properties of Acetaminophen Adsorbed on 2D Clusters: A First Principles Density Functional Study

Ujjal Saikia, Nabanita Saikia, Kevin Waters, Ravindra Pandey and Munima Bora Sahariah

ChemistrySelect, 2017, 2, 3613
DOI: 10.1002/slct.201601593

Design and structure-property relationship of highly efficient photo-acid generators for high-resolution patternable coatings

Hoseong Lee, Gyuseop Moon, Seong Hyun Jang, Byung Kyu Jeon, Yun Ju Kim, Hyun Kyu Lee, In Choi, Woosung Lee, Byoung-Sun Lee and Jun Choi

Progress in Organic Coatings, 2025, 209, 109551
DOI: 10.1016/j.porgcoat.2025.109551

Viscometric studies of molecular interactions in binary mixtures of ethylbenzene with (C4 to C8) Alkan-1-ols

M. Ashraf Uddin, Suman Barua, Sabera T. Nishi, Jayanti Karmaker, M. Jafar Ahmed, Shaila Sharmin, Sharmin Akther, Shahanara Begum, A.F.M. Sanaullah, M.K.M. Ziaul Hyder, Faisal Hossain, Koichi Iwakabe and Ismail M.M. Rahman

Journal of Molecular Liquids, 2021, 337, 116457
DOI: 10.1016/j.molliq.2021.116457

Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents

Xavier Rozanska, Erich Wimmer and Frédérick de Meyer

J. Chem. Inf. Model., 2021, 61, 1814
DOI: 10.1021/acs.jcim.0c01386

Algorithm to obtain the species distribution diagrams and solubility curves for depositing ZnS, ZnO, and Zn(OH)2 films in aqueous solution

A.I. Trejo-Ramos, P.E. Martín-Várguez, I.J. González-Chan and A.I. Oliva

Computational and Theoretical Chemistry, 2021, 1202, 113325
DOI: 10.1016/j.comptc.2021.113325

Effects of the crystal structure and thermodynamic stability on solubility of bioactive compounds: DFT study of isoniazid cocrystals

Alexander P. Voronin, German L. Perlovich and Mikhail V. Vener

Computational and Theoretical Chemistry, 2016, 1092, 1
DOI: 10.1016/j.comptc.2016.07.022

Impact of organic dye-photosensitizer on TiO2 nanocrystalline surface for high performance organic electronic devices: A computational insight

Simplice Koudjina, Vipin Kumar, Guy Y.S. Atohoun, Joachim D. Gbenou and Prabhakar Chetti

Journal of Photochemistry and Photobiology A: Chemistry, 2023, 442, 114772
DOI: 10.1016/j.jphotochem.2023.114772

Electrochemical behaviour of 2-hydroxybenzophenones and related molecules

Emmie Chiyindiko, Ernst H.G. Langner and Jeanet Conradie

Results in Chemistry, 2022, 4, 100332
DOI: 10.1016/j.rechem.2022.100332

Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges

Mauro Schilling and Sandra Luber

Front. Chem., 2018, 6
DOI: 10.3389/fchem.2018.00100

Harnessing aromaticity to obtain new powerful organic superbases based on phosphaallene ylide scaffold: A density functional theory study

Fariba Golpayegani, Zohreh Mirjafary, Javad Mokhtari Aliabad and Hamid Saeidian

Computational and Theoretical Chemistry, 2021, 1206, 113469
DOI: 10.1016/j.comptc.2021.113469

A rational approach to the control of thermoresponsive behavior in polymers via aqueous Lewis adduct formation

Shio Uebo, Masahiro Yamanishi, Hirogi Yokochi, Akira Takahashi, Atsushi Kameyama and Hideyuki Otsuka

European Polymer Journal, 2025, 239, 114277
DOI: 10.1016/j.eurpolymj.2025.114277

Water in drug design: pitfalls and good practices

Balázs Zoltán Zsidó and Csaba Hetényi

Expert Opinion on Drug Discovery, 2025, 20, 745
DOI: 10.1080/17460441.2025.2497912

First principles, microkinetic, and experimental analysis of Lewis acid site speciation during ethanol dehydration on Sn-Beta zeolites

Brandon C. Bukowski, Jason S. Bates, Rajamani Gounder and Jeffrey Greeley

Journal of Catalysis, 2018, 365, 261
DOI: 10.1016/j.jcat.2018.07.012

Mo Fischer Carbene Complexes: A DFT Study on the Prediction of Redox Potentials

Adebayo A. Adeniyi, Marilé Landman and Jeanet Conradie

J. Electrochem. Soc., 2021, 168, 066523
DOI: 10.1149/1945-7111/ac0a28

Reduction potential of benzophenones, hydroxyphenones and bis(2-hydroxyphenone)copper molecules

Jeanet Conradie

Electrochimica Acta, 2023, 443, 141931
DOI: 10.1016/j.electacta.2023.141931

Comparative study on adsorption behaviour of the monolayer graphene, boron nitride and silicon carbide hetero-sheets towards carbon monoxide: Insights from first-principle studies

Shreyas S. Dindorkar and Anshul Yadav

Computational and Theoretical Chemistry, 2022, 1211, 113676
DOI: 10.1016/j.comptc.2022.113676

Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines

Pieter J. Swarts and Jeanet Conradie

Molecules, 2020, 25, 2575
DOI: 10.3390/molecules25112575

Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries

Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher and Süleyman Er

Energy Storage Materials, 2022, 47, 167
DOI: 10.1016/j.ensm.2022.02.013

A Comparison of Modern Solvation Models for Oxygen Reduction at the Pt(111) Interface

Tom Demeyere and Chris-Kriton Skylaris

J. Phys. Chem. C, 2024, 128, 19586
DOI: 10.1021/acs.jpcc.4c04924

The Impact of Solvent Polarity on the Stability, Electronic Properties, and 1H NMR Chemical Shift of the Conformers of 2-Chloro-3-Methylcyclohexan-1-One Oxime: a Conceptual DFT Approach

N. N. Milani, R. Ghiasi and A. Forghaniha

J Appl Spectrosc, 2020, 86, 1123
DOI: 10.1007/s10812-020-00949-9

Synthesis, DFT and kinetic studies of chromic S-methyldithizone

F.M.A. Muller, J. Conradie and K.G. von Eschwege

Polyhedron, 2020, 179, 114386
DOI: 10.1016/j.poly.2020.114386

A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex

Dorna Bijani, Reza Ghiasi and Sahar Baniyaghoob

Opt Quant Electron, 2023, 55
DOI: 10.1007/s11082-023-05368-6

Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State

Benjamin Bursik, Johannes Eller and Joachim Gross

J. Phys. Chem. B, 2024, 128, 3677
DOI: 10.1021/acs.jpcb.3c07447

Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li–S Battery Cathode with Ultrahigh Energy Density

Guoping Gao, Fan Zheng, Feng Pan and Lin‐Wang Wang

Advanced Energy Materials, 2018, 8
DOI: 10.1002/aenm.201801823

Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters

Dipankar Roy and Andriy Kovalenko

J. Phys. Chem. A, 2019, 123, 4087
DOI: 10.1021/acs.jpca.9b01623

The Role of Packing, Dispersion, Electrostatics, and Solvation in High‐Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests

Laura M. Grimm, Sebastian Spicher, Boryslav Tkachenko, Peter R. Schreiner, Stefan Grimme and Frank Biedermann

Chemistry A European J, 2022, 28
DOI: 10.1002/chem.202200529

CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS

Natalia M. Silva, Peter Deglmann and Josefredo R. Pliego

J. Phys. Chem. B, 2016, 120, 12660
DOI: 10.1021/acs.jpcb.6b10249

Pushing the boundaries of lithium battery research with atomistic modelling on different scales

Lucy M Morgan, Michael P Mercer, Arihant Bhandari, Chao Peng, Mazharul M Islam, Hui Yang, Julian Holland, Samuel W Coles, Ryan Sharpe, Aron Walsh, Benjamin J Morgan, Denis Kramer, M Saiful Islam, Harry E Hoster, Jacqueline Sophie Edge and Chris-Kriton Skylaris

Prog. Energy, 2022, 4, 012002
DOI: 10.1088/2516-1083/ac3894

Cation-/Ligand-Induced Solvent-Assisted Transformations of Zn(II) and Cu(II) Complexes Featuring Single-Pocket Multidentate Chelating Members

Siya T. Hulushe, Frederick P. Malan, Eric C. Hosten, Matthew P. Akerman, Andreas Lemmerer, Setshaba D. Khanye and Gareth M. Watkins

Crystal Growth & Design, 2023, 23, 4836
DOI: 10.1021/acs.cgd.3c00055

Replica RISM molecular solvation theory for electric double layer in nanoporous materials

Andriy Kovalenko

Condens. Matter Phys., 2025, 28, 23602
DOI: 10.5488/cmp.28.23602

Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?

Oleg A. Raevsky, Veniamin Y. Grigorev, Daniel E. Polianczyk, Olga E. Raevskaja and John C. Dearden

MRMC, 2019, 19, 362
DOI: 10.2174/1389557518666180727164417

Efficient synthesis and DFT analysis of novel 1,2,3-triazole-based dithiocarbamates

Mahdieh Mohammad Karbasi, Zohreh Mirjafary, Hamid Saeidian and Javad Mokhtari

Journal of Molecular Structure, 2021, 1227, 129535
DOI: 10.1016/j.molstruc.2020.129535

One-pot synthesis, photophysical, electrochemical and molecular property of mixed-ligands ruthenium complex functionalities: Potential materials for dye-sensitized solar cells (DSSCs)

Adewale O. Adeloye, Simplice Koudjina, Vipin Kumar, Kgaugelo C. Tapala, Joachim D. Gbenou and Prabhakar Chetti

Dyes and Pigments, 2025, 235, 112626
DOI: 10.1016/j.dyepig.2024.112626

Synthesis, Electrochemistry and Density Functional Theory of Osmium(II) Containing Different 2,2′:6′,2″-Terpyridines

Nandisiwe G. S. Mateyise, Marrigje M. Conradie and Jeanet Conradie

Molecules, 2024, 29, 5078
DOI: 10.3390/molecules29215078

Accurate and Scalable Continuum Electrostatics for Large Biomolecular Systems: The pyDelPhi Poisson–Boltzmann Framework

Shailesh Kumar Panday, Shan Zhao and Emil Alexov

J. Chem. Inf. Model., 2026, 66, 488
DOI: 10.1021/acs.jcim.5c02818

Solvent and substituent effect on electrochemistry of ferrocenylcarboxylic acids

Pieter J. Swarts and Jeanet Conradie

Journal of Electroanalytical Chemistry, 2020, 866, 114164
DOI: 10.1016/j.jelechem.2020.114164

Thermodynamic analysis of nifedipine sublimation, dissolution and solvation

Angelica V. Sharapova, Svetlana V. Blokhina and Marina V. Ol'khovich

The Journal of Chemical Thermodynamics, 2023, 187, 107139
DOI: 10.1016/j.jct.2023.107139

Probing Limits of a C=C Bond Activation by N‐Coordinated Organopnictogen(I) Compounds

Vít Kremláček, Martin Hejda, Elena Rychagova, Sergey Ketkov, Roman Jambor, Aleš Růžička and Libor Dostál

Eur J Inorg Chem, 2021, 2021, 4030
DOI: 10.1002/ejic.202100648

The molecular dynamics simulation of coronavirus- based compound (6OHW structure) interaction with interferon beta-1a protein at different temperatures and pressures: Virus destruction process

Di Sun, Ibrahim Saeed Gataa, Haydar A.S. Aljaafari, Maritza Lucia Vaca Cárdenas, Tareq Jwad Kazem, Abrar A. Mohammed, Soheil Salahshour and S. Ali Eftekhari

International Communications in Heat and Mass Transfer, 2024, 157, 107796
DOI: 10.1016/j.icheatmasstransfer.2024.107796

The impact of lipophilicity on environmental processes, drug delivery and bioavailability of food components

Tomasz Chmiel, Anna Mieszkowska, Dagmara Kempińska-Kupczyk, Agata Kot-Wasik, Jacek Namieśnik and Zofia Mazerska

Microchemical Journal, 2019, 146, 393
DOI: 10.1016/j.microc.2019.01.030

Spectroscopic Behaviour of Copper(II) Complexes Containing 2-Hydroxyphenones

Emmie Chiyindiko, Ernst H. G. Langner and Jeanet Conradie

Molecules, 2022, 27, 6033
DOI: 10.3390/molecules27186033

API Salt Solubility: Unresolved Problems and Innovative Solutions Beyond Conventional Approaches

Aakash Verma, Rohit Patil, Dinesh Kumar and Ashish Kumar Agrawal

Crystal Growth & Design, 2025, 25, 10651
DOI: 10.1021/acs.cgd.5c01374

α‐ and β‐Lapachone Isomerization in Acidic Media: Insights from Experimental and Implicit/Explicit Solvation Approaches

Maicon Delarmelina, Caroline D. Nicoletti, Marcela C. de Moraes, Debora O. Futuro, Michael Bühl, Fernando de C. da Silva, Vitor F. Ferreira and José W. de M. Carneiro

ChemPlusChem, 2019, 84, 52
DOI: 10.1002/cplu.201800485

Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction

Lizet Casillas, Vahe M. Grigorian and Tyler Luchko

Molecules, 2023, 28, 925
DOI: 10.3390/molecules28030925

Thermodynamic Aspects of Solubility and Solvation of Bioactive Bicyclic Derivatives in Organic Solvents

Svetlana V. Blokhina, Angelica V. Sharapova, Marina V. Ol’khovich, Tatyana V. Volkova, Alexey N. Proshin and German L. Perlovich

J. Chem. Eng. Data, 2017, 62, 4288
DOI: 10.1021/acs.jced.7b00641

Effect of Nitro Groups on Desulfurization Efficiency of Benzyl-Substituted Imidiazolium-Based Ionic Liquids: Experimental and Computational Approach

Rabi Narayan Patra and Ramesh L. Gardas

Energy Fuels, 2019, 33, 7659
DOI: 10.1021/acs.energyfuels.9b01279

Synthesis, structure, antioxidant activity, and water solubility of trolox ion conjugates

Yuliya V. Yushkova, Elena I. Chernyak, Yuriy V. Gatilov, Vladimir G. Vasil'ev, Sergey V. Morozov and Igor A. Grigor'ev

Saudi Pharmaceutical Journal, 2018, 26, 84
DOI: 10.1016/j.jsps.2017.10.008

Electrochemistry from first-principles in the grand canonical ensemble

Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer and Chris-Kriton Skylaris

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0056514

Smooth TiO2 thin film fabrication by on-site controlled hydrolysis of alcohol-titanium alkoxide mixtures

S.H.D.P. Wijekoon, Masaru Shimomura, Takahiko Kawaguchi, Naoki Shimosako, Naonori Sakamoto and Naoki Wakiya

Surfaces and Interfaces, 2025, 58, 105755
DOI: 10.1016/j.surfin.2025.105755

On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model

Shailesh Kumar Panday, Arghya Chakravorty, Shan Zhao and Emil Alexov

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.27496

Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules

Guilherme Duarte Ramos Matos and David L. Mobley

F1000Res, 2019, 7, 686
DOI: 10.12688/f1000research.14960.2

Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling

Yuriy A. Abramov, Guangxu Sun, Qiao Zeng, Qun Zeng and Mingjun Yang

Mol. Pharmaceutics, 2020
DOI: 10.1021/acs.molpharmaceut.9b01138

Molecular dynamics simulation of Polyacrylonitrile membrane performance in an aqueous environment for water purification

ZiYing Zhang, JunFang Gou, XiaoYan Zhang, ZhuQing Wang, Ning Xue, Gang Wang, Roozbeh Sabetvand and Davood Toghraie

Journal of Water Process Engineering, 2022, 47, 102678
DOI: 10.1016/j.jwpe.2022.102678

Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?

Dipankar Roy and Andriy Kovalenko

Thermo, 2023, 3, 375
DOI: 10.3390/thermo3030023

Interaction with CT-DNA and in vitro cytotoxicity of two new copper(II)-based potential drugs derived from octanoic hydrazide ligands

Manas Chowdhury, Niladri Biswas, Sandeepta Saha, Ashikur Rahaman, Poulami Sen Gupta, Ankur Banerjee, Deba Prasad Mandal, Shamee Bhattacharjee, Ennio Zangrando, Giuseppe Sciortino, Federico Pisanu, Eugenio Garribba, Ruma Roy Choudhury and Chirantan Roy Choudhury

Journal of Inorganic Biochemistry, 2024, 256, 112546
DOI: 10.1016/j.jinorgbio.2024.112546

A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations

Hyung-Kyu Lim, Hankyul Lee and Hyungjun Kim

J. Chem. Theory Comput., 2016, 12, 5088
DOI: 10.1021/acs.jctc.6b00469

Discovering Photoswitchable Molecules for Drug Delivery with Large Language Models and Chemist Instruction Training

Junjie Hu, Peng Wu, Yulin Li, Qi Li, Shiyi Wang, Yang Liu, Kun Qian and Guang Yang

Pharmaceuticals, 2024, 17, 1300
DOI: 10.3390/ph17101300

Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?

Dipankar Roy, Devjyoti Dutta, David S. Wishart and Andriy Kovalenko

J Comput Aided Mol Des, 2021, 35, 261
DOI: 10.1007/s10822-020-00364-4

Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory

Dipankar Roy and Andriy Kovalenko

J, 2021, 4, 604
DOI: 10.3390/j4040044

Reduksiepotensiaal van b-diketone: Die effek van elektronskenkende, aromatiese en estersubstituentgroepe

J Conradie, NGS Mateyise and MM Conradie

SATNT, 2020, 101
DOI: 10.36303//SATNT.2019.38.1.727

Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study

Baharak Farzin, Hamid Saeidian, Zohreh Mirjafary and Javad Mokhtari Aliabad

Struct Chem, 2022, 33, 23
DOI: 10.1007/s11224-021-01819-6

A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles

Kim Phan, Elias Van Den Broeck, Katleen Raes, Karen De Clerck, Veronique Van Speybroeck and Steven De Meester

Journal of Molecular Liquids, 2022, 351, 118606
DOI: 10.1016/j.molliq.2022.118606

Molecular Mechanism of Gas Diffusion in Ice-Ih

Yoo Soo Yi, Yeongcheol Han, Kideok D. Kwon, Sung Keun Lee and Soon Do Hur

ACS Earth Space Chem., 2021, 5, 3258
DOI: 10.1021/acsearthspacechem.1c00308

C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes

Hedieh Asadzadeh, Reza Ghiasi, Mohammad Yousefi and Sahar Baniyaghoob

MGC, 2023, 22, 31
DOI: 10.3233/MGC-220052

Mechanisms of a Cyclobutane-Fused Lactone Hydrolysis in Alkaline and Acidic Conditions

Zhangxia Wang and Haibo Ma

Molecules, 2021, 26, 3519
DOI: 10.3390/molecules26123519

Recent Advances for Reaction Mechanisms of Metal-Catalyzed Activations of Carbon-Containing Bonds with the Aid of Density Functional Calculations

Seiji Mori

Bull. Jpn. Soc. Coord. Chem., 2018, 72, 15
DOI: 10.4019/bjscc.72.15

A theoretical assessment of Curtius rearrangement of malonyl azide: Molecular mechanism insight and solvent effects

Vajihe Kishi, Behzad Chahkandi, Ehsan Zahedi and Sadegh Allameh

Journal of Molecular Liquids, 2024, 396, 124078
DOI: 10.1016/j.molliq.2024.124078

Experimental and theoretical study of three newly-synthesized iminochalcones: An example of dual emission induced by polarity changes

Beatriz A. Riga-Rocha, Antonio E.H. Machado, Miguel G. Neumann and Carla C.S. Cavalheiro

Journal of Photochemistry and Photobiology A: Chemistry, 2022, 426, 113725
DOI: 10.1016/j.jphotochem.2021.113725

On the influence of water on fragmentation of the amino acid L-threonine

Laura Baliulyte and Jelena Tamuliene

Open Physics, 2019, 17, 250
DOI: 10.1515/phys-2019-0026

W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene

Caio M. Porto, Lucas C. Santana and Nelson H. Morgon

Theor Chem Acc, 2020, 139
DOI: 10.1007/s00214-020-02630-y

A Simple Bond-Additivity Model Explains Large Decreases in Heats of Adsorption in Solvents Versus Gas Phase: A Case Study with Phenol on Pt(111) in Water

Nirala Singh and Charles T. Campbell

ACS Catal., 2019, 9, 8116
DOI: 10.1021/acscatal.9b01870

Work relation for determining the mixing free energy of small-scale mixtures

Akira Yoshida and Naoko Nakagawa

Phys. Rev. Research, 2022, 4
DOI: 10.1103/PhysRevResearch.4.023119

Theoretical design of Zn-dithiaporphyrins as sensitizer for dye-sensitized solar cells

Fatemeh Hajizadeh, Adel Reisi-Vanani and Yavar T. Azar

Current Applied Physics, 2018, 18, 1122
DOI: 10.1016/j.cap.2018.06.011

Synthesis, optical properties and in silico studies of the Schiff base with bulky aromatic fragments

Elizaveta V. Panova, Julia K. Voronina, Asmet N. Azizova, Ömer Faruk Tutar, Ghodrat Mahmoudi and Damir A. Safin

Journal of Molecular Structure, 2025, 144637
DOI: 10.1016/j.molstruc.2025.144637

Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents

Sergei F. Vyboishchikov

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.70104

Structural modification aimed for improving solubility of lead compounds in early phase drug discovery

Bhanuranjan Das, Anurag T.K. Baidya, Alen T. Mathew, Ashok Kumar Yadav and Rajnish Kumar

Bioorganic & Medicinal Chemistry, 2022, 56, 116614
DOI: 10.1016/j.bmc.2022.116614

Cyclic Voltammetric and DFT Analysis of the Reduction of Manganese(III) Complexes with 2‐Hydroxybenzophenones

Adebayo A. Adeniyi and Jeanet Conradie

Electroanalysis, 2020, 32, 2913
DOI: 10.1002/elan.202060362

Molecular Simulations of Thermodynamic Properties for the Systemα‐Cyclodextrin/Alcohol in Aqueous Solution

Daniel Markthaler, Julia Gebhardt, Sven Jakobtorweihen and Niels Hansen

Chemie Ingenieur Technik, 2017, 89, 1306
DOI: 10.1002/cite.201700057

Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii

Lukas Wittmann, Miquel Garcia‐Ratés and Christoph Riplinger

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.70099

Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer Learning

Dongdong Zhang, Song Xia and Yingkai Zhang

J. Chem. Inf. Model., 2022, 62, 1840
DOI: 10.1021/acs.jcim.2c00260

Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method

Yuchen Sun, Xibing He, Tingjun Hou, Lianjin Cai, Viet Hoag Man and Junmei Wang

J Comput Chem, 2023, 44, 1334
DOI: 10.1002/jcc.27089

Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach

Sergei F. Vyboishchikov

Liquids, 2024, 4, 525
DOI: 10.3390/liquids4030030

A new aqueous all-organic flow battery with high cell voltage in acidic electrolytes

P. Leung, T. Martin, Q. Xu, C. Flox, M.R. Mohamad, J. Palma, A. Rodchanarowan, X. Zhu, W.W. Xing and A.A. Shah

Applied Energy, 2021, 282, 116058
DOI: 10.1016/j.apenergy.2020.116058

Electrochemical behaviour of copper(II) complexes containing 2-hydroxyphenones

Emmie Chiyindiko, Ernst H.G. Langner and Jeanet Conradie

Electrochimica Acta, 2022, 424, 140629
DOI: 10.1016/j.electacta.2022.140629

High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives

Abhishek Khetan

Batteries, 2022, 9, 24
DOI: 10.3390/batteries9010024

Solution-Phase Conformational/Vibrational Anharmonicity in Comonomer Incorporation Polyolefin Catalysis

James J. Lawniczak, Xinglong Zhang, Matthew Christianson, Brad Bailey, Sean Bremer, Sarah Barcia, Sukrit Mukhopadhyay, Jerzy Klosin and Thomas F. Miller

J. Phys. Chem. A, 2022, 126, 6858
DOI: 10.1021/acs.jpca.2c04038

Scintillating and wavelength shifting effect investigation of 3-methylpiridinium salicylate and its application in LSC measurements

Milan Vraneš, Ivana Stojković, Aleksandar Tot, Nataša Todorović, Jovana Nikolov and Slobodan Gadžurić

Applied Radiation and Isotopes, 2021, 172, 109697
DOI: 10.1016/j.apradiso.2021.109697

Austrobuxusin N, a new picrotoxane terpenoid glycoside, from the Australian endemic plant Austrobuxus swainii (Beuzev. & C.T. White) Airy Shaw

Jiayu Zhang, Duy Thanh Nguyen, Gregory K. Pierens, Ian Cock and Yunjiang Feng

Natural Product Research, 2022, 36, 5199
DOI: 10.1080/14786419.2021.1923710

Stickiness of the Hydrogen Bond

Ariel Fernández

Annalen der Physik, 2018, 530
DOI: 10.1002/andp.201800162

Coupled-Cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments

Anthuan Ferino-Pérez and Thomas-C. Jagau

J. Chem. Theory Comput., 2025, 21, 9376
DOI: 10.1021/acs.jctc.5c00767

Sensitizer-controlled charge transfer and optoelectronic properties of thiophene-cyanoacrylic-acid sulfonyl functionalized fragments anchored on TiO2 nanocluster for efficient organic solar cells

Simplice Koudjina, Vipin Kumar, Alioui Abdelaaziz, Si Mohamed Bouzzine, Guy Y.S. Atohoun, Mohamed Hamidi, Joachim D. Gbenou and Prabhakar Chetti

Materials Science in Semiconductor Processing, 2025, 193, 109478
DOI: 10.1016/j.mssp.2025.109478

Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O-Terminated MXenes by First-Principles Calculations

Dongxiao Kan, Dashuai Wang, Yingjie Cheng, Ruqian Lian, Bo Sun, Kaiyun Chen, Wangtu Huo, Yizhan Wang, Gang Chen and Yingjin Wei

ACS Appl. Mater. Interfaces, 2021, 13, 52508
DOI: 10.1021/acsami.1c12893

Relative Stability and Basicity of Enamines from Aminocatalysts

Lluís Bosch, Anna M. Costa and Jaume Vilarrasa

Eur J Org Chem, 2025, 28
DOI: 10.1002/ejoc.202401075

Gas–phase sampling and preconcentration of nerve agents: Overview of thermally desorbable materials used

Michał Grabka, Klaudia Kozon, Krzysztof Jasek and Jerzy Choma

TrAC Trends in Analytical Chemistry, 2026, 195, 118618
DOI: 10.1016/j.trac.2025.118618

Predicting pKa Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

Mathieu Morency, Sébastien Néron, Radu Iftimie and James D. Wuest

J. Org. Chem., 2021, 86, 14444
DOI: 10.1021/acs.joc.1c01279

A Practical Prediction of LogPo/w through Semiempirical Electronic Structure Calculations with Dielectric Continuum Model

Teruyuki Takahashi, Toru Matsui, Kowit Hengphasatporn and Yasuteru Shigeta

Bulletin of the Chemical Society of Japan, 2021, 94, 1807
DOI: 10.1246/bcsj.20210035

Development of Strategies for Material Property Control Based on Structural Transformations in Polymers

Akira TAKAHASHI

Journal of The Adhesion Society of Japan, 2026, 62, 4
DOI: 10.11618/adhesion.62.4

Spectroscopic and DFT study of tris(β-diketonato)cobalt(III) complexes

Linette Twigge, Jeanet Conradie and Elizabeth Erasmus

Journal of Chemical Research, 2023, 47
DOI: 10.1177/17475198231184788

A Human Feedback Strategy for Photoresponsive Molecules in Drug Delivery: Utilizing GPT-2 and Time-Dependent Density Functional Theory Calculations

Junjie Hu, Peng Wu, Shiyi Wang, Binju Wang and Guang Yang

Pharmaceutics, 2024, 16, 1014
DOI: 10.3390/pharmaceutics16081014

A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems

Jonathan G. M. Conn, Abdullah Ahmad and David S. Palmer

Liquids, 2024, 4, 710
DOI: 10.3390/liquids4040040

Synthesis, characterization, electrochemistry, DFT and kinetic study of the oligothiophene-containing complex [Rh((C4H3S-C4H2S)COCHCOCF3)(CO)(PPh3)]

Nandisiwe Ghandi Sibongile Mateyise, Jeanet Conradie and Marrigje Marianne Conradie

Polyhedron, 2021, 199, 115095
DOI: 10.1016/j.poly.2021.115095

Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation

J. L. McDonagh, T. van Mourik and J. B. O. Mitchell

Molecular Informatics, 2015, 34, 715
DOI: 10.1002/minf.201500052

Direct recovery of palm carotene by liquid-liquid extraction

Boon Chin Hoe, Eng Seng Chan, Ramakrishnan Nagasundara Ramanan and Chien Wei Ooi

Journal of Food Engineering, 2022, 313, 110755
DOI: 10.1016/j.jfoodeng.2021.110755

How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Emiliano Brini, Christopher J. Fennell, Marivi Fernandez-Serra, Barbara Hribar-Lee, Miha Lukšič and Ken A. Dill

Chem. Rev., 2017, 117, 12385
DOI: 10.1021/acs.chemrev.7b00259

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

Mariya Edeleva, Paul H.M. Van Steenberge, Maarten K. Sabbe and Dagmar R. D’hooge

Polymers, 2021, 13, 3027
DOI: 10.3390/polym13183027

A simple lattice Monte Carlo simulation to model interfacial and crowded water rearrangements

Ved Prakash Roy and Kevin J. Kubarych

Chemical Physics, 2020, 531, 110653
DOI: 10.1016/j.chemphys.2019.110653

Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via first-principles calculations

Shimna Biju, Abdulrahman Allangawi, Remabai Balachandran, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

International Journal of Hydrogen Energy, 2024, 77, 906
DOI: 10.1016/j.ijhydene.2024.06.261

Unrivaled single atom catalytic efficiency of Fe@Mg12O12 toward N2 reduction reaction (NRR) for NH3 generation

Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

Phys. Scr., 2024, 99, 105023
DOI: 10.1088/1402-4896/ad741f

The influence of solid state information and descriptor selection on statistical models of temperature dependent aqueous solubility

Richard L. Marchese Robinson, Kevin J. Roberts and Elaine B. Martin

J Cheminform, 2018, 10
DOI: 10.1186/s13321-018-0298-3

Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks

Kevin A. Spiekermann, Xiaorui Dong, Angiras Menon, William H. Green, Mark Pfeifle, Frederik Sandfort, Oliver Welz and Maike Bergeler

J. Phys. Chem. A, 2024, 128, 8384
DOI: 10.1021/acs.jpca.4c04121

Synergistic long-range effects of mutations underlie aggregation propensities of amylin analogues

Nelson A. Alves, Luis G. Dias and Rafael B. Frigori

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4137-x

Exploring the Volatility, Phase Transitions, and Solubility Properties of Five Halogenated Benzaldehydes

Ana R. R. P. Almeida, Bruno D. A. Pinheiro, Gastón P. León, Bogdan Postolnyi, João P. Araújo and Manuel J. S. Monte

Molecules, 2025, 30, 1551
DOI: 10.3390/molecules30071551

Phenomenological description of the acidity of the citric acid and its deprotonated species: informational-theoretical study

Hazel Vázquez-Hernández and Rodolfo O. Esquivel

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05589-2

Holy Grails for Computational Organic Chemistry and Biochemistry

K. N. Houk and Fang Liu

Acc. Chem. Res., 2017, 50, 539
DOI: 10.1021/acs.accounts.6b00532

Structural, electrochemical and theoretical studies of some carboxamides

David Izuchukwu Ugwu, Nandisiwe GS Mateyise and Jeanet Conradie

Journal of Molecular Structure, 2025, 1348, 143454
DOI: 10.1016/j.molstruc.2025.143454

Thermal behavior of griseofulvin: fusion, sublimation and vaporization

Svetlana Blokhina, Angelica Sharapova, Marina Ol’khovich and German Perlovich

J Therm Anal Calorim, 2022, 147, 11195
DOI: 10.1007/s10973-022-11329-0

Strong Influence of the Nucleophile on the Rate and Selectivity of 1,2-Epoxyoctane Ring Opening Catalyzed by Tris(pentafluorophenyl)borane, B(C6F5)3

Charmaine K. Bennett, Mihir N. Bhagat, Youlong Zhu, Ying Yu, Arjun Raghuraman, Matthew E. Belowich, SonBinh T. Nguyen, Justin M. Notestein and Linda J. Broadbelt

ACS Catal., 2019, 9, 11589
DOI: 10.1021/acscatal.9b02607

Redox behaviour of [Ru(β-diketonato)3] compounds

Jeanet Conradie

Electrochimica Acta, 2020, 337, 135801
DOI: 10.1016/j.electacta.2020.135801

Polyethylene glycol mediated, novel, one-pot three-component synthesis of benzimidazolyl-thiazoles as potent α-glucosidase inhibitors: Design, synthesis, molecular modelling, ADME studies

Raju Chedupaka, Kiran Gangarapu, Srikanth Mamidala, Papisetti Venkatesham and Rajeswar Rao Vedula

Journal of Molecular Structure, 2023, 1293, 136129
DOI: 10.1016/j.molstruc.2023.136129

Probing coumarin solubility and solvation energetics in diverse aqueous–organic solutions across a temperature range: A debut exploration

Sintu Ganai, Puspal Mukherjee, Kalachand Mahali, Bidyut Saha, A.M.A. Henaish, Simanta Kundu, Jahangeer Ahmed, Afzal Hussain and Sanjay Roy

Journal of Molecular Liquids, 2024, 395, 123832
DOI: 10.1016/j.molliq.2023.123832

GGAS2SN: Gated Graph and SmilesToSeq Network for Solubility Prediction

Waqar Ahmad, Kil To Chong and Hilal Tayara

J. Chem. Inf. Model., 2024, 64, 7833
DOI: 10.1021/acs.jcim.4c00792

Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine–Cyclodextrin Complexes. The Theoretical and Conductometric Study

Zdzisław Kinart, Marta Hoelm and Martyna Imińska

Molecules, 2025, 30, 2309
DOI: 10.3390/molecules30112309

Studies on copper(II) complexes with β-alanine: Synthesis, X-ray crystal structure, cytotoxic activity, and DFT calculations

Nataliya S. Rukk, Nikita S. Kabernik, Ravshan S. Shamsiev, Taisiya V. Ivanova, Grigorii A. Buzanov, Lyudmila G. Kuzmina, Galina A. Davydova, Vladimir A. Lazarenko, Svetlana K. Belus, Anna A. Vasilieva and Evgeniya I. Kozhukhova

Inorganica Chimica Acta, 2025, 588, 122834
DOI: 10.1016/j.ica.2025.122834

Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Qian Mao, Muye Feng, Xi Zhuo Jiang, Yihua Ren, Kai H. Luo and Adri C.T. van Duin

Progress in Energy and Combustion Science, 2023, 97, 101084
DOI: 10.1016/j.pecs.2023.101084

Right Answer for the Right Reason? Benchmarking Protocols and Pitfalls on a Ru-Metathesis Example

Naziha Tarannam, Nebal Alassad, N. Gabriel Lemcoff and Sebastian Kozuch

J. Chem. Theory Comput., 2023, 19, 5024
DOI: 10.1021/acs.jctc.3c00205

Synthesis, structure and DFT study of novel Ga(III) complexes containing a tetradentate ligand

James C. Truscott, Dumisani V. Kama, Hendrik G. Visser and Jeanet Conradie

Journal of Molecular Structure, 2020, 1203, 127334
DOI: 10.1016/j.molstruc.2019.127334

Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?

Dawn Geatches, Ian Rosbottom, Richard L. Marchese Robinson, Peter Byrne, Phil Hasnip, Matt I. J. Probert, Dominik Jochym, Andrew Maloney and Kevin J. Roberts

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5108829

Spectroscopy and structural modelling of TPPS4 in aqua interactions: Role of protonation and concentration

Vilius Poderys, Alytis Gruodis, Greta Tamoliunaite, Agne Kalnaityte-Vengeliene, Saulius Bagdonas and Ricardas Rotomskis

Journal of Molecular Structure, 2026, 1355, 145073
DOI: 10.1016/j.molstruc.2025.145073

Fragmentation pathways of chemical weapons convention-related organophosphorus Novichok agents: The electron ionization and electrospray ionization tandem mass spectroscopy and DFT calculation studies

Masomeh Eskandari, Sajjad Mousavi Faraz, Seyed Esmaeil Hosseini, Shahram Moradi and Hamid Saeidian

International Journal of Mass Spectrometry, 2022, 473, 116794
DOI: 10.1016/j.ijms.2021.116794

Computational design of enzymes for biotechnological applications

Joan Planas-Iglesias, Sérgio M. Marques, Gaspar P. Pinto, Milos Musil, Jan Stourac, Jiri Damborsky and David Bednar

Biotechnology Advances, 2021, 47, 107696
DOI: 10.1016/j.biotechadv.2021.107696

HOMO-LUMO, ESP, NBO, and Lipophilic Character Analyses of Flutriafol and Its Trifluorinated Analogue

Sümeyya SERİN

Ordu Üniversitesi Bilim ve Teknoloji Dergisi, 2023, 13, 24
DOI: 10.54370/ordubtd.1210285

Machine learning with physicochemical relationships: solubility prediction in organic solvents and water

Samuel Boobier, David R. J. Hose, A. John Blacker and Bao N. Nguyen

Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-19594-z

Molecular Simulation Approaches for the Prediction of Unknown Crystal Structures and Solubilities of (R)- and (R,S)-Crizotinib in Organic Solvents

Fanfan Fan, Haikuan Yuan, Yonghao Feng, Fengjiao Liu, Lijuan Zhang, Xijian Liu, Xueyan Zhu, Wei An, Sohrab Rohani and Jie Lu

Crystal Growth & Design, 2019, 19, 5882
DOI: 10.1021/acs.cgd.9b00886

A Bayesian Approach to Predict Solubility Parameters

Benjamin Sanchez‐Lengeling, Loïc M. Roch, José Darío Perea, Stefan Langner, Christoph J. Brabec and Alán Aspuru‐Guzik

Advcd Theory and Sims, 2019, 2
DOI: 10.1002/adts.201800069

How a crosslinker agent interacts with the β-glucosidase enzyme surface in an aqueous solution: Insight from quantum mechanics calculations and molecular dynamics simulations

Samira Hozhabr Araghi, Amalraj John and Mohammad Sadegh Sadeghi Googheri

Colloids and Surfaces B: Biointerfaces, 2021, 203, 111761
DOI: 10.1016/j.colsurfb.2021.111761

Prediction of bioconcentration factors in fish and invertebrates using machine learning

Thomas H. Miller, Matteo D. Gallidabino, James I. MacRae, Stewart F. Owen, Nicolas R. Bury and Leon P. Barron

Science of The Total Environment, 2019, 648, 80
DOI: 10.1016/j.scitotenv.2018.08.122

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

Zoe Cournia, Bryce Allen and Woody Sherman

J. Chem. Inf. Model., 2017, 57, 2911
DOI: 10.1021/acs.jcim.7b00564

A New Series of Sandwich‐Type 5,5′‐Biterphenylenes: Synthetic Challenge, Structural Uniqueness and Photodynamics

Ming‐Lun Pan, Chao‐Hsien Hsu, Yan‐Ding Lin, Wei‐Sen Chen, Bo‐Han Chen, Chih‐Hsuan Lu, Shang‐Da Yang, Mu‐Jeng Cheng, Pi‐Tai Chou and Yao‐Ting Wu

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202303523

Fluorinated phenyl meso-substituents regulating excited state absorption-driven protonation of free-base porphyrins

J.M.S. Lopes, A.E.H. Machado, A.A. Batista, B.A. Iglesias, P.T. Araujo and N.M. Barbosa Neto

Journal of Photochemistry and Photobiology A: Chemistry, 2023, 438, 114568
DOI: 10.1016/j.jphotochem.2023.114568

Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)

Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Nadeem S. Sheikh, Muhammad Imran and Tariq Mahmood

Inorganic Chemistry Communications, 2024, 169, 113014
DOI: 10.1016/j.inoche.2024.113014

Machine Learning with Physically Inspired Descriptors to Predict Solvation Free Energies of Neutral and Ionic Solutes in Aqueous and Nonaqueous Solvents

Luyang Jia, Zhan-Yun Zhang, Lin Shen and Wei-Hai Fang

J. Phys. Chem. B, 2025, 129, 7216
DOI: 10.1021/acs.jpcb.5c01669

Solvatochromism of cyanine dyes: grounds and applications

Alexander S. Tatikolov and Pavel G. Pronkin

Journal of Molecular Liquids, 2026, 454, 129551
DOI: 10.1016/j.molliq.2026.129551

Screening Carbon‐Boron Frustrated Lewis Pairs for Small‐Molecule Activation including N2, O2, CO, CO2, CS2, H2O and CH4: A Computational Study

Jie Zeng, Rulin Qiu and Jun Zhu

Chemistry An Asian Journal, 2023, 18
DOI: 10.1002/asia.202201236

Reporting the anti-neuroinflammatory potential of selected spondias mombin flavonoids through network pharmacology and molecular dynamics simulations

John A. Olanrewaju, Leviticus O. Arietarhire, Oladimeji E. Soremekun, Ezekiel A. Olugbogi, Precious O. Aribisala, Pelumi E. Alege, Stephen O. Adeleke, Toluwanimi O. Afolabi and Abayomi O. Sodipo

In Silico Pharmacol., 2024, 12
DOI: 10.1007/s40203-024-00243-y

Hydrogen bonding of dimethylpyridine clusters in water: Correlation between the lower consolute solution temperature and electron interaction energy

Zelig Chernia and Yoav Tsori

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/1.5143847

Tris(polypyridine)nickel(II) complexes: Synthesis, DFT and electrochemistry

Zinhle Mtshali and Jeanet Conradie

Inorganica Chimica Acta, 2023, 549, 121422
DOI: 10.1016/j.ica.2023.121422

Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region

Marrigje M. Conradie

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06138-1

Understanding the influence of external perturbation on aziridinium ion formation

Sourab Sinha and Pradip Kr Bhattacharyya

Molecular Physics, 2018, 116, 29
DOI: 10.1080/00268976.2017.1363922

Unveiling the influence of solvent polarity on structural, electronic properties, and 31P NMR parameters of rhenabenzyne complex

Parisa Parsa, Reza Ghiasi and Azam Marjani

Inorganic Chemistry Communications, 2021, 127, 108497
DOI: 10.1016/j.inoche.2021.108497

A comprehensive DFT study on organosilicon-derived fungicide flusilazole and its germanium analogue: A computational approach to Si/Ge bioisosterism

Sümeyya Seri̇n

Journal of the Indian Chemical Society, 2023, 100, 100939
DOI: 10.1016/j.jics.2023.100939

Thermodynamic and transport properties of amoxicillin

Shyam Prakash Khanal and Narayan Prasad Adhikari

Journal of Molecular Liquids, 2022, 354, 118865
DOI: 10.1016/j.molliq.2022.118865

Quantification of a promising JNK inhibitor and nitrovasodilator IQ-1 and its major metabolite in rat plasma by LC–MS/MS

Alexander P Lakeev, Galina A Frelikh, Elena A Yanovskaya, Anastasia R Kovrizhina and Vladimir V Udut

Bioanalysis, 2022, 14, 1423
DOI: 10.4155/bio-2022-0193

Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid

Shahid Husain, Nupur Pandey, Nisha Fatma, Sanjay Pant and Mohan Singh Mehata

J Fluoresc, 2024, 35, 4111
DOI: 10.1007/s10895-024-03781-y

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

Physics-Based Solubility Prediction for Organic Molecules

Daniel J. Fowles, Benedict J. Connaughton, James W. Carter, John B. O. Mitchell and David S. Palmer

Chem. Rev., 2025, 125, 7057
DOI: 10.1021/acs.chemrev.4c00855

Calculating Free Energy Changes in Continuum Solvation Models

Junming Ho and Mehmed Z. Ertem

J. Phys. Chem. B, 2016, 120, 1319
DOI: 10.1021/acs.jpcb.6b00164

Redox behaviour of imino-β-diketonato ligands and their rhodium(I) complexes

Hendrik Ferreira, Marrigje Marianne Conradie and Jeanet Conradie

Results in Chemistry, 2022, 4, 100517
DOI: 10.1016/j.rechem.2022.100517

Free energy of formation of SPC/E-water and TIP4P-water using BAR and TI in MD and MC

Abdalla Obeidat

Journal of Molecular Liquids, 2019, 291, 111274
DOI: 10.1016/j.molliq.2019.111274

Solvation Free Energy of Self-Assembled Complexes: Using Molecular Dynamics to Understand the Separation of ssDNA-Wrapped Single-Walled Carbon Nanotubes

Kevin R. Hinkle and Frederick R. Phelan

J. Phys. Chem. C, 2020, 124, 13127
DOI: 10.1021/acs.jpcc.0c00983

Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents

Sergei F. Vyboishchikov

J Comput Chem, 2026, 47
DOI: 10.1002/jcc.70310

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Michael R. Mananghaya, Gil N. Santos and Dennis Yu

J Comput Chem, 2019, 40, 952
DOI: 10.1002/jcc.25776

Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning

Piotr Cysewski, Tomasz Jeliński, Patryk Cymerman and Maciej Przybyłek

IJMS, 2021, 22, 7347
DOI: 10.3390/ijms22147347

Deep insight of CO2 reduction reaction mechanism through experimental and theoretical anticipations

S.A. Ali, I. Sadiq and T. Ahmad

Materials Today Sustainability, 2023, 24, 100587
DOI: 10.1016/j.mtsust.2023.100587

Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO‐RS

Arnim Hellweg and Frank Eckert

AIChE Journal, 2017, 63, 3944
DOI: 10.1002/aic.15716

Electrochemical and surface studies on chemically modified glucose derivatives as environmentally benign corrosion inhibitors

Jiyaul Haque, Vandana Srivastava, Dheeraj Singh Chauhan, M.A. Quraishi, A. Madhan Kumar and Hassane Lgaz

Sustainable Chemistry and Pharmacy, 2020, 16, 100260
DOI: 10.1016/j.scp.2020.100260

Divalent Benzimidazolium-Based Axles for Self-Reporting Pseudorotaxanes

S. Maryamdokht Taimoory, Xiao Yu, Ngong Kodiah Beyeh, Sarah Nasri and John F. Trant

J. Org. Chem., 2022, 87, 15783
DOI: 10.1021/acs.joc.2c01758

Cyclic Voltammetric Study of 2‐Hydroxybenzophenone (HBP) Derivatives and the Correspondent Change in the Orbital Energy Levels in Different Solvents

Adebayo A. Adeniyi, Tankiso L. Ngake and Jeanet Conradie

Electroanalysis, 2020, 32, 2659
DOI: 10.1002/elan.202060163

Intrinsic Aqueous Solubility: Mechanistically Transparent Data-Driven Modeling of Drug Substances

Mare Oja, Sulev Sild, Geven Piir and Uko Maran

Pharmaceutics, 2022, 14, 2248
DOI: 10.3390/pharmaceutics14102248

A theoretical investigation of sugar and phosphate contributions to the activation barriers of guanine methylation by carcinogenic methane diazonium ion

Arturo Rojas, Samantha Cabal and George A. Papadantonakis

Chemical Physics Letters, 2019, 714, 24
DOI: 10.1016/j.cplett.2018.10.063

Aluminosilicate Nanotubes Embedded Polyamide Thin Film Nanocomposite Forward Osmosis Membranes with Simultaneous Enhancement of Water Permeability and Selectivity

She-Ji Shi, Ye-Han Pan, Shao-Fei Wang, Zheng-Wei Dai, Lin Gu and Qing-Yun Wu

Polymers, 2019, 11, 879
DOI: 10.3390/polym11050879

Asymmetry in the Qy Fluorescence and Absorption Spectra of Chlorophyll a Pertaining to Exciton Dynamics

Jeffrey R. Reimers, Margus Rätsep and Arvi Freiberg

Front. Chem., 2020, 8
DOI: 10.3389/fchem.2020.588289

Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching

Dong Zheng, Ying Yuan and Feng Wang

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0044712

Discovering novel inhibitors of P2Y12 receptor using structure-based virtual screening, molecular dynamics simulation and MMPBSA approaches

Sobia Ahsan Halim, Muhammad Waqas, Ayesha Asim, Majid Khan, Ajmal Khan and Ahmed Al-Harrasi

Computers in Biology and Medicine, 2022, 147, 105743
DOI: 10.1016/j.compbiomed.2022.105743

Long-term effects of multiply pulsed dielectric barrier discharges in air on thin water layers over tissue: stationary and random streamers

Wei Tian and Mark J Kushner

J. Phys. D: Appl. Phys., 2015, 48, 494002
DOI: 10.1088/0022-3727/48/49/494002

UV-Vis Spectroscopy, Electrochemical and DFT Study of Tris(β-diketonato)iron(III) Complexes with Application in DSSC: Role of Aromatic Thienyl Groups

Marrigje M. Conradie

Molecules, 2022, 27, 3743
DOI: 10.3390/molecules27123743

Influence of substituents on the reduction potential and pKa values of β-diketones tautomers: A theoretical study

Adebayo A. Adeniyi and Jeanet Conradie

Electrochimica Acta, 2019, 297, 947
DOI: 10.1016/j.electacta.2018.12.030

Modeling and Molecular Dynamics Studies of Flavone―DENV E-3 Protein―SWCNT Interaction at the Flavonoid Binding Sites

Cecilia Espíndola

Viruses, 2025, 17, 525
DOI: 10.3390/v17040525

Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers

Adebayo A. Adeniyi and Jeanet Conradie

Struct Chem, 2021, 32, 1299
DOI: 10.1007/s11224-020-01685-8

Dynamics and Reactions of Molecular Ru Catalysts at Carbon Nanotube–Water Interfaces

Shaoqi Zhan and Mårten S. G. Ahlquist

J. Am. Chem. Soc., 2018, 140, 7498
DOI: 10.1021/jacs.8b00433

Pyridine Appended Poly(Alkyl Ether) Based Ionogels for Naked Eye Detection of Cyanide Ions: A Metal-Free Approach

Bhaswati Sarkar, Palani Prabakaran, Edamana Prasad and Ramesh L. Gardas

ACS Sustainable Chem. Eng., 2020, 8, 8327
DOI: 10.1021/acssuschemeng.0c02074

Stereoselective Reductions of 3-Substituted Cyclobutanones: A Comparison between Experiment and Theory

Xavier Deraet, Lauren Voets, Ruben Van Lommel, Guido Verniest, Frank De Proft, Wim De Borggraeve and Mercedes Alonso

J. Org. Chem., 2020, 85, 7803
DOI: 10.1021/acs.joc.0c00464

Solvation Entropy Made Simple

Alejandro J. Garza

J. Chem. Theory Comput., 2019, 15, 3204
DOI: 10.1021/acs.jctc.9b00214

Adsorption/Desorption Behaviors and SERS Chemical Enhancement of 6-Mercaptopurine on a Nanostructured Gold Surface: The Au20 Cluster Model

Nguyen Thi Nhat Hang, Nguyen Thanh Si, Minh Tho Nguyen and Pham Vu Nhat

Molecules, 2021, 26, 5422
DOI: 10.3390/molecules26175422

Novel Tryptanthrin Derivatives with Selectivity as c–Jun N–Terminal Kinase (JNK) 3 Inhibitors

Igor A. Schepetkin, Oleksander S. Karpenko, Anastasia R. Kovrizhina, Liliya N. Kirpotina, Andrei I. Khlebnikov, Stepan I. Chekal, Alevtyna V. Radudik, Maryna O. Shybinska and Mark T. Quinn

Molecules, 2023, 28, 4806
DOI: 10.3390/molecules28124806

Insight into the Anchoring Effect of Two-Dimensional TiX2 (X = S, Se, Te) Materials for Lithium-Sulfur Batteries: A DFT Study

Qiao Wu, Yuchao Chen, Xiaoqian Hao, Tianjiao Zhu, Yongan Cao and Wenju Wang

J. Electrochem. Soc., 2021, 168, 120516
DOI: 10.1149/1945-7111/ac3ab2

Enhanced Am/Eu separation ability of disulfonated diamide N-heterocyclic ligands by adjusting N-, O-donor affinity: A theoretical comparative study

Pin-Wen Huang, Cong-Zhi Wang, Qun-Yan Wu, Jian-Hui Lan, Zhi-Fang Chai and Wei-Qun Shi

Separation and Purification Technology, 2023, 319, 124030
DOI: 10.1016/j.seppur.2023.124030

Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges

Sergei F. Vyboishchikov

J. Chem. Inf. Model., 2023, 63, 6283
DOI: 10.1021/acs.jcim.3c00922

Tris(β-ketoiminato)ruthenium(III) complexes: Electrochemical and computational chemistry study

Tankiso Lawrence Ngake, Johannes H. Potgieter and Jeanet Conradie

Electrochimica Acta, 2019, 320, 134635
DOI: 10.1016/j.electacta.2019.134635

Relativity as a Synthesis Design Principle: A Comparative Study of [3 + 2] Cycloaddition of Technetium(VII) and Rhenium(VII) Trioxo Complexes with Olefins

Henrik Braband, Michael Benz, Bernhard Spingler, Jeanet Conradie, Roger Alberto and Abhik Ghosh

Inorg. Chem., 2021, 60, 11090
DOI: 10.1021/acs.inorgchem.1c00995

De-Risking Early-Stage Drug Development With a Bespoke Lattice Energy Predictive Model: A Materials Science Informatics Approach to Address Challenges Associated With a Diverse Chemical Space

Tiffany Lai, Klimentina Pencheva, Ernest Chow and Robert Docherty

Journal of Pharmaceutical Sciences, 2019, 108, 3176
DOI: 10.1016/j.xphs.2019.06.010

Electrochemical study of the Mn(II/III) oxidation of tris(polypyridine)manganese(II) complexes

Zinhle Mtshali, Karel G. von Eschwege and Jeanet Conradie

Electrochimica Acta, 2021, 391, 138965
DOI: 10.1016/j.electacta.2021.138965

Proton Coupled Electron Transfer in the Reaction of Hydroxybenzenes with Hydrazyl Radical in Aqueous Media

N. I. Belaya, A. V. Belyi, O. M. Zarechnaya, I. N. Shcherbakov and V. S. Doroshkevich

Russ J Gen Chem, 2020, 90, 23
DOI: 10.1134/S1070363220010041

A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach

Evrim Arslan, Basak K. Findik and Viktorya Aviyente

J Comput Aided Mol Des, 2020, 34, 463
DOI: 10.1007/s10822-020-00284-3

Evaluation of Silicone Fluids and Resins as CO2 Thickeners for Enhanced Oil Recovery Using a Computational and Experimental Approach

Gonzalo Gallo, Eleonora Erdmann and Claudio N. Cavasotto

ACS Omega, 2021, 6, 24803
DOI: 10.1021/acsomega.1c03660

Experimental and Theoretical Study on Theobromine Solubility Enhancement in Binary Aqueous Solutions and Ternary Designed Solvents

Tomasz Jeliński, Dawid Stasiak, Tomasz Kosmalski and Piotr Cysewski

Pharmaceutics, 2021, 13, 1118
DOI: 10.3390/pharmaceutics13081118

Hybrid discrete‐continuum solvation methods

Josefredo R. Pliego and Jose M. Riveros

WIREs Comput Mol Sci, 2020, 10
DOI: 10.1002/wcms.1440

Numerical Simulation of the Water Vapor Separation of a Moisture-Selective Hollow-Fiber Membrane for the Application in Wood Drying Processes

Nasim Alikhani, Douglas W. Bousfield, Jinwu Wang, Ling Li and Mehdi Tajvidi

Membranes, 2021, 11, 593
DOI: 10.3390/membranes11080593

The Study of Molecules and Processes in Solution: An Overview of Questions, Approaches and Applications

Neani Tshilande, Liliana Mammino and Mireille K. Bilonda

Computation, 2024, 12, 78
DOI: 10.3390/computation12040078

Uncertainty Quantification for In Silico Chemistry

Tom Frömbgen, Elizaveta Surzhikova, Jürgen Dölz, Jonny Proppe, Barbara Kirchner and Christoph R. Jacob

Chem. Rev., 2026, 126, 4189
DOI: 10.1021/acs.chemrev.5c00931

Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents

Robert Pollice, Felix Fleckenstein, Ilya Shenderovich and Peter Chen

Angew Chem Int Ed, 2019, 58, 14281
DOI: 10.1002/anie.201905436

Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules

Christoph Plett, Stefan Grimme and Andreas Hansen

J Comput Chem, 2024, 45, 419
DOI: 10.1002/jcc.27248

Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Sarvin Hossien Saraf and Reza Ghiasi

Russ. J. Phys. Chem., 2020, 94, 1047
DOI: 10.1134/S0036024420050192

Predicting Conserved Water Molecules in Binding Sites of Proteins Using Machine Learning Methods and Combining Features

Wei Xiao, Juhui Ren, Jutao Hao, Haoyu Wang, Yuhao Li, Liangzhao Lin and Lei Chen

Computational and Mathematical Methods in Medicine, 2022, 2022, 1
DOI: 10.1155/2022/5104464

Redox chemistry of bis(terpyridine)manganese(II) complexes – A molecular view

Jeanet Conradie

Journal of Electroanalytical Chemistry, 2022, 913, 116272
DOI: 10.1016/j.jelechem.2022.116272

Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study

Neani Tshilande and Liliana Mammino

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06299-7

Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

Ho Ryu, Jiyong Park, Hong Ki Kim, Ji Young Park, Seoung-Tae Kim and Mu-Hyun Baik

Organometallics, 2018, 37, 3228
DOI: 10.1021/acs.organomet.8b00456

Predicting Octanol–Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods?

Varun Kundi and Junming Ho

J. Phys. Chem. B, 2019, 123, 6810
DOI: 10.1021/acs.jpcb.9b04061

Theoretical exploration of 1,3-Indanedione as electron acceptor-cum-anchoring group for designing sensitizers towards DSSC applications

Manjeev Singh and Ravi Kumar Kanaparthi

Solar Energy, 2022, 237, 456
DOI: 10.1016/j.solener.2022.01.018

Unveiling an electronic LogP analogue within the conceptual density functional theory framework

Andrés Halabi Diaz, Mario Duque-Noreña and Eduardo Chamorro

Chemical Physics, 2024, 584, 112346
DOI: 10.1016/j.chemphys.2024.112346

A review on Machine learning aspect in physics and mechanics of glasses

Jashanpreet Singh and Simranjit Singh

Materials Science and Engineering: B, 2022, 284, 115858
DOI: 10.1016/j.mseb.2022.115858

Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory

Richard L. Marchese Robinson, Dawn Geatches, Chris Morris, Rebecca Mackenzie, Andrew G. P. Maloney, Kevin J. Roberts, Alexandru Moldovan, Ernest Chow, Klimentina Pencheva and Dinesh Ramesh Mirpuri Vatvani

J. Chem. Inf. Model., 2019, 59, 4778
DOI: 10.1021/acs.jcim.9b00601

Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction

Nandisiwe Ghandi Sibongile Mateyise, Jeanet Conradie and Marrigje M. Conradie

Data in Brief, 2021, 35, 106929
DOI: 10.1016/j.dib.2021.106929

Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study

Tianwei Mu, Manhong Huang, Gang Chen and Rui Zhang

Molecular Simulation, 2022, 48, 427
DOI: 10.1080/08927022.2021.2025233

SolTranNet–A Machine Learning Tool for Fast Aqueous Solubility Prediction

Paul G. Francoeur and David R. Koes

J. Chem. Inf. Model., 2021, 61, 2530
DOI: 10.1021/acs.jcim.1c00331

Metal‐Free Strategies for Indoles and o‐Acyl Benzanilides From 2‐Alkynylaniline Derivatives: Experimental and DFT Insights

Karthick Govindan, Ravikumar Pasupuleti, Ariprasanth Ramalingam, Nian‐Qi Chen, Yu‐Chen Lin and Wei‐Yu Lin

Chemistry An Asian Journal, 2026, 21
DOI: 10.1002/asia.202500961

Comparative quantum chemical and spectral characterization of meso-tetra(4-sulfonatophenyl) porphine forms as seeds for J- and H-aggregates

Laura Baliulyte, Darius Abramavicius, Saulius Bagdonas, Agne Kalnaityte, Vilius Poderys, Ricardas Rotomskis and Virginijus Barzda

AIP Advances, 2023, 13
DOI: 10.1063/5.0167120

Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds

Adebayo A. Adeniyi and Jeanet Conradie

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-3946-2

Puerarin-Na Chelate Hydrate Simultaneously Improves Dissolution and Mechanical Behavior

Hui Chen, Zunting Pang, Qiyang Qiao, Yanming Xia, Yuanfeng Wei, Yuan Gao, Jianjun Zhang and Shuai Qian

Mol. Pharmaceutics, 2021, 18, 2507
DOI: 10.1021/acs.molpharmaceut.1c00005

Modeling the Aerosol Aqueous Phase: Solvation of Pyruvic Acid Analogs and Na+, Cl– Ions

Georg Baadsgaard Trolle, Jakub Kubečka and Jonas Elm

J. Phys. Chem. A, 2026, 130, 1175
DOI: 10.1021/acs.jpca.5c07598

Modeling of protodeborylation of tris(pentafluorophenyl)borane (BCF) under conditions relevant to epoxide ring-opening reactions

Guanhua Wang, Hiyab T. Mekonnen, Alexander Shaw, Xiaoyang Liu, Carlos Villa, Arjun Raghuraman, Varinia Bernales, Sukaran Arora, Saket Bhargava, Justin M. Notestein and Linda J. Broadbelt

Chemical Engineering Journal, 2025, 506, 159851
DOI: 10.1016/j.cej.2025.159851

Hydrogen peroxide-mediated amino oxidation of N-Heterocycles: quantitative criteria for synthetic feasibility

Zhe Wu, Jielong Hu, Dabin Liu, Baojing Zhou and Guo-Ping Lu

Journal of Energetic Materials, 2026, 1
DOI: 10.1080/07370652.2026.2619730

Selection rules for estimating the solubility of C4-hydrocarbons in imidazolium ionic liquids determined by machine-learning tools

Ahsan Jalal, Elif Can, Seda Keskin, Ramazan Yildirim and Alper Uzun

Journal of Molecular Liquids, 2019, 284, 511
DOI: 10.1016/j.molliq.2019.03.182

Role of Explicit Solvation in Computational Modeling of Chemical Reactions: Mechanism of Cu(I) Transfer Between Thiolate-Based Chelators in Water

Soumak Ghosh, Sk Hasibo Hassan and Avisek Das

J. Phys. Chem. B, 2024, 128, 2905
DOI: 10.1021/acs.jpcb.3c07327

Evaluation of Nitric Oxide-Donating Properties of 11H-indeno[1,2-b]quinoxalin-11-one Oxime (IQ-1) by Electron Paramagnetic Resonance Spectroscopy

Viacheslav V. Andrianov, Igor A. Schepetkin, Leah V. Bazan, Khalil L. Gainutdinov, Anastasia R. Kovrizhina, Dmitriy N. Atochin and Andrei I. Khlebnikov

Molecules, 2024, 29, 3820
DOI: 10.3390/molecules29163820

Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks

Yashaswi Pathak, Sarvesh Mehta and U. Deva Priyakumar

J. Chem. Inf. Model., 2021, 61, 689
DOI: 10.1021/acs.jcim.0c01413

The use of DFT methods to predict the reduction potential of chalcones

Jeanet Conradie

Inorganica Chimica Acta, 2025, 588, 122866
DOI: 10.1016/j.ica.2025.122866

A numerical study for dielectric constant profile of aqueous solvent in ionic solution radiated by high-intensity electric pulses

Wenfei Bo, Jingchao Tang, Yang Yang, Jialu Ma, Qi Huang, Lianghao Guo, Zhanliang Wang, Zhe Wu, Baoqing Zeng and Yubin Gong

AIP Advances, 2018, 8
DOI: 10.1063/1.5054186

Study of molecular interaction in aqueous sucrose in the GHz region using Time Domain Reflectometry (TDR)

Ravikant R. Karale, Savita Kamble, Suad Alwaleedy, Komal B. Kabara, Pallavi Narwade, Saeed Mohammed Al-Hamdani, Ashok C. Kumbharkhane and Arvind V. Sarode

Journal of Molecular Structure, 2024, 1307, 137973
DOI: 10.1016/j.molstruc.2024.137973

Structure, electronic properties and slippage of cyclopentadienyl and indenyl ligands in the (η5-C5H5) (η3-C5H5) W(CO)2 and (η5-C9H7) (η3-C9H7)W(CO)2 complexes: A C-PCM investigation

Sahar Kamrava, Reza Ghiasi and Azam Marjani

Journal of Molecular Liquids, 2021, 329, 115535
DOI: 10.1016/j.molliq.2021.115535

Synergetic hydrogen-bond network of functionalized graphene and cations for enhanced atmospheric water capture

Xiaojun Ren, Xiao Sui, Amir Karton, Yuta Nishina, Tongxi Lin, Daisuke Asanoma, Llewellyn Owens, Dali Ji, Xinyue Wen, Vanesa Quintano, Komal Tripathi, Kamal K. Pant, Liming Dai, Daria V. Andreeva, Tobias Foller, Kostya S. Novoselov and Rakesh Joshi

Proc. Natl. Acad. Sci. U.S.A., 2025, 122
DOI: 10.1073/pnas.2508208122

Membrane protein hydration bridges polymer physics and biology

C. Swathi K. Menon, Thomas Huber, Lauren E. Thaller, Andrey V. Struts, Evelyn W. Cheng, Zachary T. Bachler, Suchithranga M.D.C. Perera, Thomas P. Sakmar and Michael F. Brown

Biophysical Journal, 2025
DOI: 10.1016/j.bpj.2025.09.020

Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study

Sara Heidarian, Fatemeh Azarakhshi and Maryam Anafcheh

Computational and Theoretical Chemistry, 2021, 1200, 113250
DOI: 10.1016/j.comptc.2021.113250

Synthesis, characterization, DFT and biological activity of oligothiophene β-diketone and Cu-complexes

Nandisiwe Ghandi Sibongile Mateyise, Soumya Ghosh, Marieka Gryzenhout, Emmie Chiyindiko, Marrigje Marianne Conradie, Ernst H.G. Langner and Jeanet Conradie

Polyhedron, 2021, 205, 115290
DOI: 10.1016/j.poly.2021.115290

Chemie

Nachr Chem, 2015, 63, 510
DOI: 10.1002/nadc.201590157

Unravelling the effect of donor-π-acceptor architecture in designing 1,3-indanedione based sensitizers for DSSC applications

Manjeev Singh, Sudeena Nadendla and Ravi Kumar Kanaparthi

Journal of Photochemistry and Photobiology A: Chemistry, 2023, 435, 114328
DOI: 10.1016/j.jphotochem.2022.114328

Review on molecular modeling-facilitated design of porous membranes

Wei Yang, Meina Xiong, Dongliang Jin and Jing Zhong

Advanced Membranes, 2025, 5, 100145
DOI: 10.1016/j.advmem.2025.100145

Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer

Silio Lima Moura, Laura Martinez Fajardo, Leonardo dos Anjos Cunha, Maria Del Pilar Taboada Sotomayor, Francisco Bolivar Correto Machado, Luiz Fernando Araújo Ferrão and Maria Isabel Pividori

Biosensors and Bioelectronics, 2018, 107, 203
DOI: 10.1016/j.bios.2018.01.028

Mechanistic insights into acid orange 7 azo dye (AO7) reduction using DFT calculations

Izzeddine Sameut Bouhaik, Mohammed Hadj Meliani, Rami K. Suleiman and Tawfik A. Saleh

Polyhedron, 2023, 245, 116648
DOI: 10.1016/j.poly.2023.116648

DFT Study of bis(1,10-phenanthroline)copper complexes: Molecular and electronic structure, redox and spectroscopic properties and application to Solar Cells

Jeanet Conradie

Electrochimica Acta, 2022, 418, 140276
DOI: 10.1016/j.electacta.2022.140276

An Implicit Solvation Model for Binding Free Energy Estimation in Nonaqueous Solution

David Elsing, Wolfgang Wenzel and Mariana Kozlowska

J. Phys. Chem. B, 2025, 129, 1874
DOI: 10.1021/acs.jpcb.4c08592

New cocrystals of daidzein with enhanced solubility: Preparation, characterization, calculation and analysis

Xin-yu Hou, Meng-long Zhang, Hui-wen Yang, Zi-qi Pan, Bao-hong Hou, Qiu-xiang Yin, Ying Bao, Chuang Xie, Ding-ding Jing, Song-gu Wu and Wei Chen

Journal of Molecular Structure, 2025, 1325, 140988
DOI: 10.1016/j.molstruc.2024.140988

Towards the Design of Optically Active Thiophene S‐Oxides using Quantum Chemistry

Steven Verlinden, Tatiana Woller, Frank De Proft, Guido Verniest and Mercedes Alonso

Chemistry A European J, 2019, 25, 2840
DOI: 10.1002/chem.201805726

Attenuation of London Dispersion in Dichloromethane Solutions

Robert Pollice, Marek Bot, Ilia J. Kobylianskii, Ilya Shenderovich and Peter Chen

J. Am. Chem. Soc., 2017, 139, 13126
DOI: 10.1021/jacs.7b06997

Nanofabrication of Metals and Their Compounds for Effective Medicinal and Environmental Applications (A Review)

Satya, K. Hashmi, S. Gupta, N. Singh, T. Khan and S. Joshi

Russ J Gen Chem, 2023, 93, 635
DOI: 10.1134/S1070363223030209

Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

Jonathan Stevens

Physical Sciences Reviews, 2017, 2
DOI: 10.1515/psr-2017-0005

Solution-processed small-molecule organic solar cells based on non-aggregated zinc phthalocyanine derivatives: A comparative experimental and theoretical study

A. Celil Yüzer, Gülbin Kurtay, Tuncay Ince, Semih Yurtdaş, Ersan Harputlu, Kasım Ocakoglu, Mustafa Güllü, Cem Tozlu and Mine Ince

Materials Science in Semiconductor Processing, 2021, 129, 105777
DOI: 10.1016/j.mssp.2021.105777

Brief overview of solubility methods: Recent trends in equilibrium solubility measurement and predictive models

Árpád Könczöl and Gergő Dargó

Drug Discovery Today: Technologies, 2018, 27, 3
DOI: 10.1016/j.ddtec.2018.06.001

From free-energy profiles to activation free energies

Johannes C. B. Dietschreit, Dennis J. Diestler, Andreas Hulm, Christian Ochsenfeld and Rafael Gómez-Bombarelli

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0102075

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

Gabriel Fateicha Neves Santos, Leila Cardoso Carvalho, Daniel Arley Santos Oliveira, Danilo Guimarães do Rego, Mauro Alves Bueno and Boaz Galdino de Oliveira

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4098

Exploring the Correlation between Azido-Tetrazolo Tautomerizations and Isomer Structures: Electron Density of Bonding N Atoms and N–N Bond Polarity

Zhe Wu, Jielong Hu, Tianlong Wu, Yamei Lin, Hongwei Yang, Dabin Liu, Baojing Zhou and Guo-Ping Lu

J. Phys. Chem. A, 2024, 128, 3557
DOI: 10.1021/acs.jpca.4c00763

An Approach to Computing Solvent Reorganization Energy

Bo Wang, Cuiyu Li, Jia Xiangyu, Tong Zhu and John Z. H. Zhang

J. Chem. Theory Comput., 2020, 16, 6513
DOI: 10.1021/acs.jctc.0c00672

On the origin and consequences of high DMAEMA reactivity ratio in ATRP copolymerization with MMA: An experimental and theoretical study#

Massimo Mella, Mario Vincenzo La Rocca, Ylenia Miele and Lorella Izzo

J. Polym. Sci. Part A: Polym. Chem., 2018, 56, 1366
DOI: 10.1002/pola.29017

A quick solvation energy estimator based on electronegativity equalization

Sergei F. Vyboishchikov

J Comput Chem, 2023, 44, 307
DOI: 10.1002/jcc.26894

Electrochemical and Theoretical Modelled Reduction of β‐Diketone Inspired Chalcones

David Izuchukwu Ugwu and Jeanet Conradie

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202400940

Evaluating electronic structure methods for accurate calculation of 19F chemical shifts in fluorinated amino acids

Jayangika N. Dahanayake, Chandana Kasireddy, Jonathan M. Ellis, Derek Hildebrandt, Olivia A. Hull, Joseph P. Karnes, Dylan Morlan and Katie R. Mitchell‐Koch

J Comput Chem, 2017, 38, 2605
DOI: 10.1002/jcc.24919

Conformational Populations of β-(1→4) O-Glycosidic Linkages Using Redundant NMR J-Couplings and Circular Statistics

Wenhui Zhang, Toby Turney, Reagan Meredith, Qingfeng Pan, Luke Sernau, Xiaocong Wang, Xiaosong Hu, Robert J. Woods, Ian Carmichael and Anthony S. Serianni

J. Phys. Chem. B, 2017, 121, 3042
DOI: 10.1021/acs.jpcb.7b02252

DFT and electrochemical study on some iron(III) complexes with 2-hydroxybenzophenones

Emmie Chiyindiko, Ernst H.G. Langner and Jeanet Conradie

Inorganica Chimica Acta, 2023, 550, 121445
DOI: 10.1016/j.ica.2023.121445

Thermodynamics and transport properties of gabapentin, paracetamol, & albuterol in water

Ashok Chaudhary, Bishnu Pandey, Muskan Jalan, Shyam Prakash Khanal and Narayan Prasad Adhikari

Journal of Molecular Liquids, 2025, 430, 127654
DOI: 10.1016/j.molliq.2025.127654

Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes

Patryk Adam Wesołowski, Bojun Yang, Anthony J. Davolio, Esmae J. Woods, Philipp Pracht, Krzysztof K. Bojarski, Krzysztof Wierbiłowicz, Mike C. Payne and David J. Wales

J. Chem. Theory Comput., 2025, 21, 2736
DOI: 10.1021/acs.jctc.4c01623

Estimating the Solubility of Active Pharmaceutical Ingredients Using Molecular Dynamics

Radost Herboth, Dmytro Dudariev and Alexander P. Lyubartsev

Crystal Growth & Design, 2025, 25, 7155
DOI: 10.1021/acs.cgd.5c00627

Probing the water hydrogen-bonding effects on the ground and low-lying excited states of phenanthroline isomers

José L.F. Santos and Gabriel L.C. de Souza

Journal of Molecular Liquids, 2023, 377, 121508
DOI: 10.1016/j.molliq.2023.121508

Reversible Addition of Carbon Dioxide to Main Group Metal Complexes at Temperatures about 0 °C

Tatyana S. Koptseva, Vladimir G. Sokolov, Sergey Yu. Ketkov, Elena A. Rychagova, Anton V. Cherkasov, Alexandra A. Skatova and Igor L. Fedushkin

Chemistry A European J, 2021, 27, 5745
DOI: 10.1002/chem.202004991

Microkinetic Modeling: A Tool for Rational Catalyst Design

Ali Hussain Motagamwala and James A. Dumesic

Chem. Rev., 2021, 121, 1049
DOI: 10.1021/acs.chemrev.0c00394

Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation

Yan Li, Yingduo Gao, M. Katharine Holloway and Renxiao Wang

J. Chem. Inf. Model., 2020, 60, 4359
DOI: 10.1021/acs.jcim.9b00619

Descriptors and their selection methods in QSAR analysis: paradigm for drug design

Danishuddin and Asad U. Khan

Drug Discovery Today, 2016, 21, 1291
DOI: 10.1016/j.drudis.2016.06.013

Electrochemical behaviour of chloro- and hydroxy- subphthalocyanines

Pieter J. Swarts and Jeanet Conradie

Electrochimica Acta, 2020, 329, 135165
DOI: 10.1016/j.electacta.2019.135165

Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents

Robert Pollice, Felix Fleckenstein, Ilya Shenderovich and Peter Chen

Angewandte Chemie, 2019, 131, 14419
DOI: 10.1002/ange.201905436

Predicting drug solubility in cosolvent systems using artificial intelligence algorithms

Neiba Yadira Echeagaray-Solorza, Yennifer Díaz-Romero, Lucila Guadalupe Tobón Galicia and Sebastián Tejada Paniagua

Rev. Colomb. Cienc. Quím. Farm., 2025, 54, 131
DOI: 10.15446/rcciquifa.v54n1.119553

DFT study of UV–vis-properties of thiophene-containing Cu(β-diketonato)2 – Application for DSSC

Jeanet Conradie

Journal of Molecular Graphics and Modelling, 2023, 121, 108459
DOI: 10.1016/j.jmgm.2023.108459

Dynamic Coordination Modulation Governs Enantioselectivity in Rhodium-Catalyzed Hydrogenation with Mono- and Bidentate Phosphine Ligands

Zhike Yang, Wenna Ai and Neil Qiang Su

J. Phys. Chem. A, 2025, 129, 6333
DOI: 10.1021/acs.jpca.5c03138

Uncovering the inverse relationship between Am/Eu separation capability and softness of N-heterocyclic carboxylate ligands

Pin-Wen Huang, Cong-Zhi Wang, Zhe Su, De-Xiang Jiang, Jun-Li Wang, Qun-Yan Wu, Jian-Hui Lan and Wei-Qun Shi

Supramolecular Materials, 2025, 4, 100092
DOI: 10.1016/j.supmat.2025.100092

Synergism of mixed cationic collectors in the flotation of quartz unveiled by AFM, solution chemistry and quantum chemical calculations

Marisa B. de M. Monte, Danielle A. Pimentel, Marta D. da F. de Albuquerque, Reiner Neumann, Lucas A. Silva, Julio C.G. Correia and Alexandro Uliana

Journal of Molecular Liquids, 2023, 376, 121397
DOI: 10.1016/j.molliq.2023.121397

High-Energy and Long-Lasting Organic Electrode for a Rechargeable Aqueous Battery

Myeong Hwan Lee, Giyun Kwon, Hyuntae Lim, Jihyeon Kim, Sung Joo Kim, Sechan Lee, Hyungsub Kim, Donggun Eum, Jun-Hyuk Song, Hyeokjun Park, Won Mo Seong, YounJoon Jung and Kisuk Kang

ACS Energy Lett., 2022, 7, 3637
DOI: 10.1021/acsenergylett.2c01535

An Atomistic Statistically Effective Energy Function for Computational Protein Design

Christopher M. Topham, Sophie Barbe and Isabelle André

J. Chem. Theory Comput., 2016, 12, 4146
DOI: 10.1021/acs.jctc.6b00090

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller and Alexandre Tkatchenko

Chem. Rev., 2021, 121, 9816
DOI: 10.1021/acs.chemrev.1c00107

Thermodynamic Overview of Bioconjugation Reactions Pertinent to Lysine and Cysteine Peptide and Protein Residues

Maja Lopandic, Fatima Merza and John F. Honek

Compounds, 2023, 3, 464
DOI: 10.3390/compounds3030035

Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids

Kosuke Imamura, Daisuke Yokogawa and Hirofumi Sato

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0190116

Hydration effect of selected atmospheric gases with finite water clusters: A quantum chemical investigation towards atmospheric implications

S.K. Syamlal, C.B. Sarath Kumar, Rence P. Reji, P.S. Roshal, Yuvaraj Sivalingam and Velappa Jayaraman Surya

Chemosphere, 2022, 307, 135947
DOI: 10.1016/j.chemosphere.2022.135947

C-PCM Study of Solvent Polarity Effect on Spin Crossover in Complex cis-[Fe(phen)2(NCS)2]

Reza Ghiasi and Mrayam Rahimi

Russ. J. Inorg. Chem., 2022, 67, 2221
DOI: 10.1134/S0036023622600794

Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations

William J. Zamora, Carles Curutchet, Josep M. Campanera and F. Javier Luque

J. Phys. Chem. B, 2017, 121, 9868
DOI: 10.1021/acs.jpcb.7b08311

Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning

Fanwang Meng, Hanwen Zhang, Juan Samuel Collins Ramirez and Paul W. Ayers

Theor Chem Acc, 2023, 142
DOI: 10.1007/s00214-023-03047-z

Palladium Goes First: A Neutral Asymmetric HeteroditopicN,PLigand Forming Pd-3d Heterobimetallic Complexes

Reike Clauss, Aleksandr Kazimir, Axel Straube and Evamarie Hey-Hawkins

Inorg. Chem., 2021, 60, 8722
DOI: 10.1021/acs.inorgchem.1c00694

Evaluation of DFT Methods and Implicit Solvation Models for Anion‐Binding Host‐Guest Systems

Ga Young Lee, Katherine L. Bay and Kendall N. Houk

Helvetica Chimica Acta, 2019, 102
DOI: 10.1002/hlca.201900032

Separating Enthalpic, Configurational, and Solvation Entropic Components in Host–Guest Binding: Application to Cucurbit[7]uril Complexes through a FullIn SilicoApproach via Water Nanodroplets

Mauro Fianchini, Lluis Llorens and Miquel A. Pericàs

J. Phys. Chem. B, 2020, 124, 10486
DOI: 10.1021/acs.jpcb.0c08507

Strained thiacyclophanes: Reducing properties and gauge of transannular interactions

Elambalassery G. Jayasree and Chinthu Sukumar

Journal of Molecular Graphics and Modelling, 2023, 125, 108607
DOI: 10.1016/j.jmgm.2023.108607

DMol 3 /COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender

Journal of Molecular Liquids, 2018, 249, 346
DOI: 10.1016/j.molliq.2017.11.043

WaSPred: A reliable AI-based water solubility predictor for small molecules

Miriana Di Stefano, Salvatore Galati, Chiara Lonzi, Carlotta Granchi, Giulio Poli, Tiziano Tuccinardi and Marco Macchia

International Journal of Pharmaceutics, 2024, 666, 124817
DOI: 10.1016/j.ijpharm.2024.124817

Research on even-odd effects of bio-based Nylon nF salts

Yuzhong Shi, Jinqiu Fu, Yingying Wang, Yihang Hou, Rongxi Guo, Mengyang Cai, Yajie Zhang, Hanjie Ying, Pengpeng Yang and Keke Zhang

Journal of Molecular Liquids, 2024, 395, 123871
DOI: 10.1016/j.molliq.2023.123871

Solvent Coordination Effect on Copper-Based Molecular Catalysts for Controlled Radical Polymerization

Stefano Racioppi, Laura Orian, Cristina Tubaro, Armando Gennaro and Abdirisak Ahmed Isse

Catalysts, 2022, 12, 1656
DOI: 10.3390/catal12121656

Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach

Jorge Alberto Valle da Silva, Eugenie Nepovimova, Teodorico Castro Ramalho, Kamil Kuca and Tanos Celmar Costa França

Journal of Enzyme Inhibition and Medicinal Chemistry, 2019, 34, 1018
DOI: 10.1080/14756366.2019.1609953

The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach

Vipin Kumar and Prabhakar Chetti

Journal of Molecular Graphics and Modelling, 2023, 123, 108512
DOI: 10.1016/j.jmgm.2023.108512

Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes

Matthias Heyden

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1390