Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine-Reference-Cited by-同舟云学术

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Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine

Published:2013-10-21 Issue:1 Volume:35 Page:30-38
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Fracchia Francesco¹,Filippi Claudia²,Amovilli Claudio³

Affiliation:

1. Dipartimento di Scienze Chimiche e Farmaceutiche; Università di Ferrara; Via L. Borsari 46 44121 Ferrara Italy

2. MESA+ Institute for Nanotechnology, University of Twente; P.O. Box 217 Enschede 7500 AE The Netherlands

3. Dipartimento di Chimica e Chimica Industriale; Università di Pisa; Via Risorgimento 35 Pisa 56126 Italy

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference34 articles.

1. Quantum Monte Carlo methods

2. Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations

3. Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory

4. Ground and excited electronic states of azobenzene: A quantum Monte Carlo study

5. A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium

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1. A Kinetic Model for Assessing Potential Nitrosamine Carcinogenicity;Chemical Research in Toxicology;2024-07-29

2. Barrier heights, reaction energies and bond dissociation energies for RH + HO₂ reactions with coupled-cluster theory, density functional theory and diffusion quantum Monte Carlo methods;Physical Chemistry Chemical Physics;2023

3. Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2020-12

4. Accurate barrier heights using diffusion Monte Carlo;The Journal of Chemical Physics;2017-03-28

5. Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo;Journal of Chemical Theory and Computation;2016-02-03

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