Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00516
Abstract: ConspectusDirect dynamics simulations of chemical reactions typically require the selection of a method for generating the potential energy surfaces and a method for the dynamical propagation of the nuclei on these surfaces. The nuclear-electronic orbital… read more here.
Keywords: neo tddft; direct dynamics; method; nuclear electronic ... See more keywords
Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00321
Abstract: This paper describes the development and testing of a polynomial variety-based matrix completion (PVMC) algorithm. Our goal is to reduce computational effort associated with reaction rate coefficient calculations using variational transition state theory with multidimensional… read more here.
Keywords: matrix completion; chemistry; direct dynamics; efficient direct ... See more keywords
Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C-H Activation.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c01709
Abstract: The C-H activation reaction between Cp(PMe3)2Re and ethylene results in kinetic selectivity for the Re-vinyl hydride I over the thermodynamically more stable Cp(PMe3)2Re(η2-ethylene) π-complex II. While transition-state and variational transition-state structures were located for individual… read more here.
Keywords: coordination; direct dynamics; vinyl hydride; activation ... See more keywords
Direct Dynamics Trajectories Demonstrate Dynamic Matching and Nonstatistical Radical Pair Intermediates during Fe-Oxo-Mediated C-H Functionalization Reactions.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c01196
Abstract: The generally proposed mechanism for the reaction between non-heme Fe-oxo complexes and alkane C-H bonds involves a hydrogen atom transfer (HAT) reaction step with a radical pair intermediate that then has competitive radical rebound, dissociation,… read more here.
Keywords: radical pair; dynamics trajectories; pair; direct dynamics ... See more keywords