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Journal of Computational Chemistry|December 30, 2014
Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulationsTodor Dudev, Mike Devereux, Markus Meuwly, et al.
The Journal of Physical Chemistry. A|July 24, 2020
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom CollisionsJulian Arnold, Debasish Koner, Silvan Käser, et al.
The Journal of Physical Chemistry. A|November 4, 2011
Temperature dependence of the heat diffusivity of proteinsJan Helbing, Michael Devereux, Karin Nienhaus, et al.
Physical Chemistry Chemical Physics : PCCP|November 12, 2019
Near dissociation states for H2+-He on MRCI and FCI potential energy surfacesDebasish Koner, Juan Carlos San Vicente Veliz, Ad van der Avoird, et al.
The Journal of Physical Chemistry. A|September 24, 2020
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNetSilvan Käser, Debasish Koner, Anders S Christensen, et al.
The Journal of Physical Chemistry. B|December 2, 2015
Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics SimulationsHaiyun Jin, Puja Goyal, Akshaya Kumar Das, et al.
Proteins|April 21, 2007
Drug block of the hERG potassium channel: insight from modelingPhillip J Stansfeld, Peter Gedeck, Martin Gosling, et al.
Physical Chemistry Chemical Physics : PCCP|May 5, 2021
The C(3P) + O2(3Σg-) → CO2 ↔ CO(1Σ+) + O(1D)/O(3P) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 KJuan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk, et al.
Structural Dynamics (Melville, N.Y.)|January 23, 2016
Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculationsMichael Greif, Tibor Nagy, Maksym Soloviov, et al.
Physical Chemistry Chemical Physics : PCCP|February 5, 2020
The N(4S) + O2(X3Σ) ↔ O(3P) + NO(X2Π) reaction: thermal and vibrational relaxation rates for the 2A', 4A' and 2A'' statesJuan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk, et al.
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