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Journal of Chemical Theory and Computation|March 1, 2018
Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and ReactionsMaurus H Schmid, Akshaya Kumar Das, Clark R Landis, et al.
Structural Dynamics (Melville, N.Y.)|January 9, 2018
Perspective: THz-driven nuclear dynamics from solids to moleculesPeter Hamm, Markus Meuwly, Steve L Johnson, et al.
The Journal of Chemical Physics|August 18, 2025
High-energy reaction dynamics of O3Jingchun Wang, Juan Carlos San Vicente Veliz, Meenu Upadhyay, et al.
The Journal of Chemical Physics|April 15, 2023
Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and XeKai Töpfer, Debasish Koner, Shyamsunder Erramilli, et al.
The Journal of Chemical Physics|August 6, 2020
N3 +: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamicsDebasish Koner, Max Schwilk, Sarbani Patra, et al.
The Journal of Chemical Physics|November 3, 2014
Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regimeJuan Carlos Castro-Palacio, Tibor Nagy, Raymond J Bemish, et al.
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.
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