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Elife|June 21, 2019
Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'Krystel El Hage, Florent Hédin, Prashant K Gupta, et al.The Journal of Chemical Physics|June 10, 2019
Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representationDebasish Koner, Oliver T Unke, Kyle Boe, et al.Science Advances|March 1, 2024
Improving potential energy surfaces using measured Feshbach resonance statesKarl P Horn, Luis Itza Vazquez-Salazar, Christiane P Koch, et al.The Journal of Chemical Physics|June 17, 2016
Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experimentOliver T Unke, Juan Carlos Castro-Palacio, Raymond J Bemish, et al.Elife|July 13, 2018
Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box sizeKrystel El Hage, Florent Hédin, Prashant K Gupta, et al.Journal of the American Chemical Society|December 15, 2010
Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one systemUrs Gellrich, Jing Huang, Wolfgang Seiche, et al.Physical Chemistry Chemical Physics : PCCP|February 16, 2016
HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociationJuvenal Yosa Reyes, Sebastian Brickel, Oliver T Unke, et al.Physical Chemistry Chemical Physics : PCCP|May 11, 2023
Low-temperature kinetics for the N + NO reaction: experiment guides the wayKevin M Hickson, Juan Carlos San Vicente Veliz, Debasish Koner, et al.Structural Dynamics (Melville, N.Y.)|December 29, 2017
Kinetic isotope effects and how to describe themKonstantin Karandashev, Zhen-Hao Xu, Markus Meuwly, et al.The Journal of Chemical Physics|August 10, 2013
2D IR spectra of cyanide in water investigated by molecular dynamics simulationsMyung Won Lee, Joshua K Carr, Michael Göllner, et al.Pageof 34