4.4 Article

Kudi: A free open-source python library for the analysis of properties along reaction paths

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

Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex

Nery Villegas-Escobar et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Chemistry, Physical

A detailed analysis of the mechanism of a carbocationic triple shift rearrangement

Daniela E. Ortega et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Insights into the chemical meanings of the reaction electronic flux

Christophe Morell et al.

THEORETICAL CHEMISTRY ACCOUNTS (2015)

Article Chemistry, Physical

A fast tomographic method for searching the minimum free energy path

Changjun Chen et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Reaction Path Following with Sparse Interpolation

James Nance et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Biochemistry & Molecular Biology

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers

Diana Yepes et al.

JOURNAL OF MOLECULAR MODELING (2013)

Article Chemistry, Physical

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

Diana Yepes et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective

Esteban Voehringer-Martinez et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

The reaction force constant: an indicator of the synchronicity in double proton transfer reactions

Diana Yepes et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer

Jacqueline C. Hargis et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Insights on the mechanism of proton transfer reactions in amino acids

Fernanda Duarte et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Review Chemistry, Physical

Transition-Path Theory and Path-Finding Algorithms for the Study of Rare Events

Weinan E et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

Article Chemistry, Physical

Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

Peter Politzer et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

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)

Review Chemistry, Physical

A doubly nudged elastic band method for finding transition states

SA Trygubenko et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Accurate reaction paths using a Hessian based predictor-corrector integrator

HP Hratchian et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Multidisciplinary

Reduced gradient methods and their relation to reaction paths

W Quapp

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2003)

Review Chemistry, Multidisciplinary

Conceptual density functional theory

P Geerlings et al.

CHEMICAL REVIEWS (2003)

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)