dynamics of molecules and chemical reactions (Marcel Dekker)
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Marcel Dekker
dynamics of molecules and chemical reactions
Dynamics Of Molecules And Chemical Reactions, supplied by Marcel Dekker, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dynamics+of+molecules+and+chemical+reactions/dynamics+of+molecules+and+chemical+reactions/pm39413021-159-3-10
Average 90 stars, based on 1 article reviews
Dynamics Of Molecules And Chemical Reactions, supplied by Marcel Dekker, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dynamics+of+molecules+and+chemical+reactions/dynamics+of+molecules+and+chemical+reactions/pm39413021-159-3-10
Average 90 stars, based on 1 article reviews
dynamics of molecules and chemical reactions - by Bioz Stars,
2026-09
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other:Article Title: Variational calculation of specific, highly excited vibrational states in DFCO: comparison with experimental data. Article Snippet: A stimulated emission pumping spectra of jet-cooled DFCO performed by Crane et al. (J. Mol.. Spectrosc.. 1997, 183, 273) has provided a great number of ro-vibrational lines up to 9000 cm-1 of excitation energy. Article Title: Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions. Article Snippet: Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions Jonathan Jerke, and Bill Poirier Citation: The Journal of Chemical Physics 148, 104101 (2018); doi: 10.1063/1.5017621 View online: https://doi.org/10.1063/1.5017621 View Table of Contents: http://aip.scitation.org/toc/jcp/148/10 Published by the American Institute of Physics Articles you may be interested in Sparsity of the wavefunction from the generalized Pauli exclusion principle The Journal of Chemical Physics 148, 054106 (2018); 10.1063/1.5010985 Perspective: Ab initio force field methods derived from quantum mechanics The Journal of Chemical Physics 148, 090901 (2018); 10.1063/1.5009551 Lowering of the complexity of quantum chemistry methods by choice of representation The Journal of Chemical Physics 148, 044106 (2018); 10.1063/1.5007779 A new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation with a general potential energy surface The Journal of Chemical Physics 148, 044115 (2018); 10.1063/1.5018793 Perspective: Quantum Hamiltonians for optical interactions The Journal of Chemical Physics 148, 040901 (2018); 10.1063/1.5018399 Koopmans’ theorem in the Hartree-Fock method.. General formulation The Journal of Chemical Physics 148, 094101 (2018); 10.1063/1.5019330 THE JOURNAL OF CHEMICAL PHYSICS 148, 104101 (2018) Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions Jonathan Jerke1,2 and Bill Poirier1 1Department of Chemistry and Biochemistry, and Department of Physics, Texas Tech University, P.O.. Box 41061, Lubbock, Texas 79409-1061, USA 2Department of Physics, Texas Southern University, Houston, Texas 77004, USA (Received 28 November 2017; accepted 19 February 2018; published online 9 March 2018) Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy—i.e., to within 1–2 mhartree or better. Article Title: Time-dependent quantum wave-packet description of H and D atom tunneling in N-H and N-D photodissociation of methylamine and methylamine-d2. Article Snippet: Time-dependent quantum wave-packet description of H and D atom tunneling in N–H and N–D photodissociation of methylamine and methylamine- d 2 Article Title: Coriolis-coupled wave packet dynamics of H + HLi reaction. Article Snippet: We investigated the effect of Coriolis coupling (CC) on the initial state-selected dynamics of H + HLi reaction by a time-dependent wave packet (WP) approach.. Exact quantum scattering calculations were obtained by a WP propagation method based on the Chebyshev polynomial scheme and ab initio potential energy surface of the reacting system.. Partial wave contributions up to the total angular momentum J ) 30 were found to be necessary for the scattering of HLi in its vibrational and rotational ground state up to a collision energy ∼0.75 eV. Article Title: Quantum Nuclear Dynamics on a Distributed Set of Ion-Trap Quantum Computing Systems. Article Snippet: Z. H. Zhang, eds., Dynamics of Molecules and Article Title: Ultrafast Dynamics of Electronic Resonances in Molecules Adsorbed on Metal Surfaces: A Wave Packet Propagation Approach. Article Snippet: Dynamics of Molecules and Article Title: Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. Article Snippet: A rigorous method for simulations of quantum dynamics is introduced on the basis of concatenation of semiclassical thawed Gaussian propagation steps.. The time-evolving state is represented as a linear superposition of closely overlapping Gaussians that evolve in time according to their characteristic equations of motion, integrated by fourth-order Runge−Kutta or velocity Verlet.. The expansion coefficients of the initial superposition are updated after each semiclassical propagation period by implementing the Husimi Transform analytically in the basis of closely overlapping Gaussians. Article Title: Quantum wavepacket ab initio molecular dynamics for extended systems. Article Snippet: Published: April 14, 2011 r 2011 American Chemical Society 6269 dx.doi.org/10.1021/jp112389m | J. Phys.. Chem.. A 2011, 115, 6269–6284 |