A constrained reduced-dimensionality search algorithm to follow chemical reactions on potential energy surfaces

Understanding chemical binding using the Berlin function and the reaction force

(2012) Debajit Chakraborty et al.   CHEMICAL PHYSICS LETTERS

Double-Oxygen-Atom Transfer in Reactions of CemO2m+ (m=2-6) with C2H2

(2011) Xun-Lei Ding et al.   CHEMPHYSCHEM

Variational nature, integration, and properties of Newton reaction path

(2011) Josep Maria Bofill et al.   JOURNAL OF CHEMICAL PHYSICS

Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method

(2011) Yuli Liu et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Do we fully understand what controls chemical selectivity?

(2011) Julia Rehbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The amino acid dipeptide: Small but still influential after 50 years

(2011) J. Hermans   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Theoretical Study on the Mechanism of C2H4 Oxidation over a Neutral V3O8 Cluster

(2010) Yan-Ping Ma et al.   CHEMPHYSCHEM

Methods for finding transition states on reduced potential energy surfaces

(2010) Steven K. Burger et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Hrant P. Hratchian et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Peter Politzer et al.   Journal of Physical Chemistry Letters

Active sites of stoichiometric cerium oxide cations (CemO2m+) probed by reactions with carbon monoxide and small hydrocarbon molecules

(2010) Xiao-Nan Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Computational Study of the Phosphorylation Mechanism of the Insulin Receptor Tyrosine Kinase

(2009) Baojing Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Partial Oxidation of Propylene Catalyzed by VO3Clusters: A Density Functional Theory Study

(2008) Zhe-Chen Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A