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The Journal of Physical Chemistry. B|November 7, 2012
Hydrogen-bond and solvent dynamics in transition metal complexes: a combined simulation and NMR-investigationJing Huang, Daniel Häussinger, Urs Gellrich, et al.The Journal of Chemical Physics|July 12, 2023
PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulationsKaisheng Song, Silvan Käser, Kai Töpfer, et al.The Journal of Physical Chemistry. B|September 24, 2021
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine TrimerPadmabati Mondal, Pierre-André Cazade, Akshaya K Das, et al.The Journal of Physical Chemistry. B|October 24, 2024
Force Fields for Deep Eutectic Mixtures: Application to Structure, Thermodynamics and 2D-Infrared SpectroscopyKai Töpfer, Eric Boittier, Mike Devereux, et al.Physical Chemistry Chemical Physics : PCCP|August 23, 2016
Spectroscopy and dynamics of double proton transfer in formic acid dimerKasper Mackeprang, Zhen-Hao Xu, Zeina Maroun, et al.Physical Chemistry Chemical Physics : PCCP|August 12, 2020
Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactionsDebasish Koner, Juan Carlos San Vicente Veliz, Raymond J Bemish, et al.The Journal of Physical Chemistry. B|June 20, 2018
The Role of Water in the Stability of Wild-type and Mutant Insulin DimersShampa Raghunathan, Krystel El Hage, Jasmine L Desmond, et al.The Journal of Physical Chemistry. A|October 19, 2022
Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom CollisionsJuan Carlos San Vicente Veliz, Julian Arnold, Raymond J Bemish, et al.Current Topics in Medicinal Chemistry|November 3, 2012
QSARs, data and error in the modern age of drug discoveryChristian Kramer, Richard LewisNature Communications|November 30, 2019
Long-range versus short-range effects in cold molecular ion-neutral collisionsAlexander D Dörfler, Pascal Eberle, Debasish Koner, et al.Pageof 34