☆ 4.7 Article

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

JOURNAL OF CHEMICAL PHYSICS (2021)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery

Christopher Robertson et al.

Summary: This article addresses the challenge of identifying multistep reaction mechanisms in complex chemical environments. By using a discrete optimization approach and screening autogenerated mechanisms, several barrierless reaction mechanisms for benzene formation in the interstellar medium are identified, which could supplement existing microkinetic models and operate in low temperature environments.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Automated in Silico Design of Homogeneous Catalysts

Marco Foscato et al.

ACS CATALYSIS (2020)

添加到收藏夹

Article Chemistry, Physical

Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression

Alexander Denzel et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search

Idil Ismail et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Chemistry, Physical

Exploration of Reaction Pathways and Chemical Transformation Networks

Gregor N. Simm et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Review Chemistry, Multidisciplinary

Methods for exploring reaction space in molecular systems

Amanda L. Dewyer et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Physics, Multidisciplinary

Analytic dynamical corrections to transition state theory

Onise Sharia et al.

NEW JOURNAL OF PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Exploration of some refinements to geometry optimization methods

Adam B. Birkholz et al.

THEORETICAL CHEMISTRY ACCOUNTS (2016)

添加到收藏夹

Review Chemistry, Physical

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

G. W. Richings et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2015)

添加到收藏夹

Article Chemistry, Physical

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

Terry J. Frankcombe

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Automated discovery of chemically reasonable elementary reaction steps

Paul M. Zimmerman

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Physical

Steepest descent reaction path integration using a first-order predictor-corrector method

Hrant P. Hratchian et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Transition-state theory rate calculations with a recrossing-free moving dividing surface

Thomas Bartsch et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

添加到收藏夹

Article Chemistry, Physical

Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method

HP Hratchian et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

添加到收藏夹

Article Chemistry, Physical

Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates

B Peters et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

Remarks on the updated Hessian matrix methods

JM Bofill

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

添加到收藏夹

Article Chemistry, Physical

Semiclassical calculation of thermal rate constants in full Cartesian space:: The benchmark reaction D+H2→DH+H

T Yamamoto et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

Article Chemistry, Physical

Reaction path Hamiltonian analysis of dynamical solvent effects for a Claisen rearrangement and a Diels-Alder reaction

H Hu et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.