Journal ArticleDOI
Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
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TLDR
The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the mechanism of chemical reactions as mentioned in this paper, which gives a unique connection from a given transition structure to local minima of the reactant and product sides.Abstract:
The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a unique connection from a given transition structure to local minima of the reactant and product sides. This allows for easy understanding of complicated multistep mechanisms as a set of simple elementary reaction steps. In this article, three topics concerning the IRC approach are discussed. In the first topic, the first ab initio study of the IRC and a recent development of an IRC calculation algorithm for enzyme reactions are introduced. In the second topic, cases are presented in which dynamical trajectories bifurcate and corresponding IRC connections can be inaccurate. In the third topic, a recent development of an automated reaction path search method and its application to systematic construction of IRC networks are described. Finally, combining these three topics, future perspectives are discussed. © 2014 Wiley Periodicals, Inc.read more
Citations
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Multi-state Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene.
TL;DR: In this article , the reaction space projector (ReSPer) was extended to the analysis of photoreaction dynamics and relaxation processes of stilbene and presented the concept of a multi-state energy landscape, incorporating the ground and excited-state reaction subspaces.
Journal ArticleDOI
Role of "S" Substitution on C-H Activation Reactivity of Iron(IV)-Oxo Cyclam Complexes: a Computational Investigation.
TL;DR: A comprehensive density functional theory (DFT) investigation has been presented in this article to address the role of equatorial sulfur ligation in C-H activation, and it was found that with the enrichment of the equatorial S atom, reactivity increases successively, that is, the trend N4 < N3S1 < N2S2 < N1S3 < S4.
Journal ArticleDOI
DFT Studies and investigation on catalytic activity of Cu-complex immobilized on Modified Carbon Dots for Carbon-Carbon Homocoupling Reaction
Faezeh Farzaneh,Mina Ghiasi +1 more
TL;DR: In this article , carbon dots modified with branched polyethylene imine was prepared at 200ºC and designated as BPEI-CDs, followed by complexation with CuI, CuBr, CuCl, CuBpy2Cl2, Cu(bpy)2Cl 2 , Cu(en)2I,CuBpy 2Cl 2 and CuCl2.
Journal ArticleDOI
Glycolaldehyde formation mediated by interstellar amorphous ice: a computational study
TL;DR: In this paper , a new gas-phase formation mechanism for glycolaldehyde and compared the energy barrier reduction when the same route happens on the surface of amorphous ices.
Journal ArticleDOI
Reaction mechanism - explored with the unified reaction valley approach.
TL;DR: The Unified Reaction Valley Approach (URVA) as mentioned in this paper is a tool for elucidating reaction mechanisms that combines the concept of the potential energy surface with vibrational spectroscopy and describes a chemical reaction via the reaction path and the surrounding reaction valley traced out by the reacting species on their way from the entrance to the exit channel.
References
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Book
An introduction to the bootstrap
Bradley Efron,Robert Tibshirani +1 more
TL;DR: This article presents bootstrap methods for estimation, using simple arguments, with Minitab macros for implementing these methods, as well as some examples of how these methods could be used for estimation purposes.
Journal ArticleDOI
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
Journal ArticleDOI
An Introduction to the Bootstrap
TL;DR: Statistical theory attacks the problem from both ends as discussed by the authors, and provides optimal methods for finding a real signal in a noisy background, and also provides strict checks against the overinterpretation of random patterns.
Journal ArticleDOI
An improved algorithm for reaction path following
TL;DR: In this article, a second order algorithm for finding points on a steepest descent path from the transition state of the reactants and products is presented. But the points are optimized so that the segment of the reaction path between any two adjacent points is given by an arc of a circle, and the gradient at each point is tangent to the path.
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