Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
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TLDR
Pilgrim is a program written in Python and designed to use direct dynamics in the calculation of thermal rate constants of chemical reactions by the variational transition state theory (VTST), based on electronic structure calculations for the potential energy surface.About:
This article is published in Computer Physics Communications.The article was published on 2020-11-01 and is currently open access. It has received 23 citations till now. The article focuses on the topics: Elementary reaction & Potential energy surface.read more
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AutoMeKin2021 : An open‐source program for automated reaction discovery
Emilio Martínez-Núñez,George L. Barnes,David R. Glowacki,Sabine Kopec,Daniel Peláez,Aurelio Rodríguez,Roberto Rodríguez-Fernández,Robin J. Shannon,James J. P. Stewart,Pablo G. Tahoces,Saulo A. Vázquez +10 more
TL;DR: AutoMeKin2021 as mentioned in this paper is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922).
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A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions.
Selin Bac,Stephen Jon Quiton,Kareesa J. Kron,Jeongmin Chae,Urbashi Mitra,Shaama Mallikarjun Sharada +5 more
TL;DR: The harmonic variety-based matrix completion (HVMC) algorithm as mentioned in this paper exploits the low-rank character of the polynomial expansion of potential energy to recover vibrational frequencies (square roots of eigenvalues of nuclear Hessians) constituting the reaction path using a small sample of its entities.
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Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives
TL;DR: The theoretical results indicate that the reaction mechanisms are controlled by tunneling, and the microcanonically optimized tunneling path that selects the tunneling probability as the maximum between the SCT and LAT tunneling probabilities is recommended.
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Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions.
TL;DR: In this paper , a multistructural and torsional anharmonicity (MS-T) method was proposed to automatically identify torsion vibrations and separate them from the other vibrational modes.
References
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