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Physical Chemistry Chemical Physics : PCCP|October 18, 2017
Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisionsOtoniel Denis-Alpizar, Oliver T Unke, Raymond J Bemish, et al.The Journal of Chemical Physics|January 14, 2023
Water dynamics around T0 vs R4 of hemoglobin from local hydrophobicity analysisSeyedeh Maryam Salehi, Marco Pezzella, Adam Willard, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|December 15, 2012
pH-dependent coordination of Ag(I) ions by histidine: experiment, theory, and a model for SilELaurent Mirolo, Tobias Schmidt, Sonja Eckhardt, et al.Journal of Chemical Theory and Computation|July 21, 2021
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization EnergiesLuis Itza Vazquez-Salazar, Eric D Boittier, Oliver T Unke, et al.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.Pageof 26