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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|January 25, 2021
On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3János Sarka, Bill Poirier, Viktor Szalay, et al.The Journal of Chemical Physics|April 15, 2019
Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster methodPraveen Kumar, Jacek Kłos, Bill Poirier, et al.The Journal of Chemical Physics|April 23, 2018
A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complexMegan E Gonzalez, Juergen Eckert, Adelia J A Aquino, et al.Journal of Chemical Theory and Computation|May 1, 2025
Development of Parallel On-the-Fly Crystal Algorithm for Reaction Discovery in Large and Complex Molecular SystemsAnkit Pandey, Gustavo J Costa, Mushfiq Alam, et al.Journal of Chemical Theory and Computation|October 17, 2022
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum TrajectoriesLucien Dupuy, Francesco Talotta, Federica Agostini, et al.The Journal of Chemical Physics|July 16, 2018
Accurate rovibrational energies of ozone isotopologues up to J = 10 utilizing artificial neural networksCorey Petty, Rene F K Spada, Francisco B C Machado, et al.The Journal of Chemical Physics|May 9, 2016
New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃(1)A1 and excited C̃(1)B2(2(1)A(')) states of SO2Jacek Kłos, Millard H Alexander, Praveen Kumar, et al.The Journal of Physical Chemistry. A|January 10, 2017
Photoabsorption Assignments for the C̃1B2 ← X̃1A1 Vibronic Transitions of SO2, Using New Ab Initio Potential Energy and Transition Dipole SurfacesPraveen Kumar, Bin Jiang, Hua Guo, et al.The Journal of Chemical Physics|April 24, 2017
First-principles C band absorption spectra of SO2 and its isotopologuesBin Jiang, Praveen Kumar, Jacek Kłos, et al.The Journal of Physical Chemistry. A|June 15, 2017
Final State Resolved Quantum Predissociation Dynamics of SO2(C̃1B2) and Its Isotopomers via a Crossing with a Singlet Repulsive StateChangjian Xie, Bin Jiang, Jacek Kłos, et al.Pageof 6