Correction to “How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective”
نویسندگان
چکیده
منابع مشابه
Chemical Bonding: The Orthogonal Valence-Bond View
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF) wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbita...
متن کاملthe present study is a survey os postmodern historical novel with respect to the voice of women. it argues how the recorded history is regulated by the rules of power and how women have been excluded from this discourse.ther study analysez angela carters nights at the circus as an example of postmodern historical novel to illustrate how this novel has questioned the historical narrative and how it has inserted women into history by breaking the rules of patriarchy.
the present thesis is a study of postmodern historical novel with respect to the voice of women. according to postmodern historiography,the established institution of history is one of the other manifestations of patriarchys power which has silenced women. the study analyzes angela carters nights at the circus as a postmodern historical novel which makes its female characters transgress the pat...
15 صفحه اولDescriptions of surface chemical reactions using a neural network representation of the potential-energy surface
A neural network NN approach is proposed for the representation of six-dimensional ab initio potentialenergy surfaces PES for the dissociation of a diatomic molecule at surfaces. We report tests of NN representations that are fitted to six-dimensional analytical PESs for H2 dissociation on the clean and the sulfur covered Pd 100 surfaces. For the present study we use high-dimensional analytical...
متن کاملA tutorial for understanding chemical reactivity through the valence bond approach.
This is a tutorial on the usage of valence bond (VB) diagrams for understanding chemical reactivity in general, and hydrogen atom transfer (HAT) reactivity in particular. The tutorial instructs the reader how to construct the VB diagrams and how to estimate HAT barriers from raw data, starting with the simplest reaction H + H2 and going all the way to HAT in the enzyme cytochrome P450. Other re...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 2021
ISSN: 0002-7863,1520-5126
DOI: 10.1021/jacs.1c02773