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

Alma Carolina Escobosa and Thomas A. Manz

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

Wohin geht das Proton? Struktur und Dynamik der Wasserstoffbrückenbindungsschaltung in Aminophosphinchalkogeniden

Tanja Huber, Gabriel Mayer, Manuel Kümper, Wagner Silva, Nicolò Fontana, Alexander Falk, Simon H. F. Schreiner, Johannes Gramüller, Alexander Scrimgeour, Emily Groß, Ruth M. Gschwind, Dominik Horinek, Patrick Nuernberger and Jonathan O. Bauer

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202425049

Encapsulation of quinizarin into cucurbit[8]uril macrocycle

Ana Maria Toader, Izabella Dascalu, Gabriela Ionita, Daniel G. Angelescu and Mirela Enache

Journal of Molecular Liquids, 2025, 434, 128044
DOI: 10.1016/j.molliq.2025.128044

Where Does the Proton Go? Structure and Dynamics of Hydrogen‐Bond Switching in Aminophosphine Chalcogenides

Tanja Huber, Gabriel Mayer, Manuel Kümper, Wagner Silva, Nicolò Fontana, Alexander Falk, Simon H. F. Schreiner, Johannes Gramüller, Alexander Scrimgeour, Emily Groß, Ruth M. Gschwind, Dominik Horinek, Patrick Nuernberger and Jonathan O. Bauer

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202425049

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley and Daniel J. Cole

J. Chem. Inf. Model., 2022, 62, 5622
DOI: 10.1021/acs.jcim.2c01153

Evaluation of All-Atom and Martini 3 Coarse-Grained Force Fields from the Structural Investigation of Nitroxide Spin Probes and Their Confinement in Beta-Cyclodextrin

Daniel G. Angelescu and Gabriela Ionita

J. Phys. Chem. B, 2024, 128, 11784
DOI: 10.1021/acs.jpcb.4c04970

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen C. Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R. Wagner, Joshua T. Horton, David L. Dotson, Matthew W. Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J. Cole, Michael K. Gilson, John D. Chodera, Christopher I. Bayly, Michael R. Shirts and David L. Mobley

J. Chem. Theory Comput., 2023, 19, 3251
DOI: 10.1021/acs.jctc.3c00039

Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

Christopher A. Myers, Shao-Yu Lu, Sapana Shedge, Arthur Pyuskulyan, Katherine Donahoe, Ajay Khanna, Liang Shi and Christine M. Isborn

J. Phys. Chem. B, 2024, 128, 5685
DOI: 10.1021/acs.jpcb.4c01401

Theoretically grounded approaches to account for polarization effects in fixed-charge force fields

Miguel Jorge

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0236899

Microscopic Solvation Dynamics and Transport in LiFSA-Sulfone Electrolytes via Optimized Force Fields: A Classical MD Perspective

Yati and Anirban Mondal

J. Phys. Chem. B, 2025, 129, 6919
DOI: 10.1021/acs.jpcb.5c02097

What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?

Miguel Jorge, Maria Cecilia Barrera, Andrew W. Milne, Chris Ringrose and Daniel J. Cole

J. Chem. Theory Comput., 2023, 19, 1790
DOI: 10.1021/acs.jctc.2c01123

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Tomislav Piteša, Severin Polonius, Leticia González and Sebastian Mai

J. Chem. Theory Comput., 2024, 20, 5609
DOI: 10.1021/acs.jctc.4c00157

On the design space between molecular mechanics and machine learning force fields

Yuanqing Wang, Kenichiro Takaba, Michael S. Chen, Marcus Wieder, Yuzhi Xu, Tong Zhu, John Z. H. Zhang, Arnav Nagle, Kuang Yu, Xinyan Wang, Daniel J. Cole, Joshua A. Rackers, Kyunghyun Cho, Joe G. Greener, Peter Eastman, Stefano Martiniani and Mark E. Tuckerman

Applied Physics Reviews, 2025, 12
DOI: 10.1063/5.0237876

The PHAST 2.0 Force Field for General Small Molecule and Materials Simulations

Adam Hogan, Logan Ritter and Brian Space

J. Chem. Theory Comput., 2025, 21, 6034
DOI: 10.1021/acs.jctc.5c00134