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Journal of Computational Chemistry|October 25, 2013
Toward force fields for atomistic simulations of iridium-containing complexesFranziska D Hofmann, Michael Devereux, Andreas Pfaltz, et al.Journal of Chemical Theory and Computation|November 21, 2015
Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and BiomoleculesFlorent Hédin, Nuria Plattner, J D Doll, et al.The Journal of Chemical Physics|March 10, 2015
Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regimeJuan Carlos Castro-Palacio, Raymond J Bemish, Markus MeuwlyThe Journal of Chemical Physics|July 10, 2020
Non-conventional force fields for applications in spectroscopy and chemical reaction dynamicsDebasish Koner, Seyedeh Maryam Salehi, Padmabati Mondal, et al.Journal of Chemical Theory and Computation|May 10, 2016
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase SimulationsKrystel El Hage, Tristan Bereau, Sofie Jakobsen, et al.Journal of the American Chemical Society|October 28, 2004
A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexesClément Mazet, Sebastian P Smidt, Markus Meuwly, et al.Journal of Chemical Theory and Computation|November 21, 2015
A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics SimulationsMike Devereux, Shampa Raghunathan, Dmitri G Fedorov, et al.The Journal of Physical Chemistry. B|October 27, 2009
Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobinStephan Lutz, Karin Nienhaus, G Ulrich Nienhaus, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 5, 2009
Structural identification of spectroscopic substates in neuroglobinKarin Nienhaus, Stephan Lutz, Markus Meuwly, et al.The Journal of Chemical Physics|November 11, 2024
Energy relaxation of N2O in gaseous, supercritical, and liquid xenon and SF6Kai Töpfer, Shyamsunder Erramilli, Lawrence D Ziegler, et al.Pageof 26