Tunnelling in cyclocarbenes: An application of Semiclassical Transition State Theory in reduced dimensions
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136783
Abstract: Abstract Methods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of… read more here.
Keywords: transition state; state theory; reduced dimensions; semiclassical transition ... See more keywords
Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c01143
Abstract: We describe and test on some organic reactions a parallel implementation strategy to compute anharmonic constants, which are employed in semiclassical transition state theory reaction rate calculations. Our software can interface with any quantum chemistry… read more here.
Keywords: transition state; semiclassical transition; state theory; transition ... See more keywords
Parallel Implementation of Semiclassical Transition State Theory.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01286
Abstract: This paper presents the parsctst code, an efficient parallel implementation of the semiclassical transition state theory (SCTST) for reaction rate constant calculations. Parsctst is developed starting from a previously presented approach for the computation of… read more here.
Keywords: state theory; transition state; parallel implementation; theory ... See more keywords
Transition State Theory-Inspired Neural Network for Estimating the Viscosity of Deep Eutectic Solvents
Sign Up to like & getrecommendations! Published in 2022 at "ACS Central Science"
DOI: 10.1021/acscentsci.2c00157
Abstract: The lack of accurate methods for predicting the viscosity of solvent materials, especially those with complex interactions, remains unresolved. Deep eutectic solvents (DESs), an emerging class of green solvents, have a severe lack of viscosity… read more here.
Keywords: state theory; viscosity; theory inspired; transition state ... See more keywords
State Theory from the Street Altar: The Muscles, the Saint and the Amparo
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Urban and Regional Research"
DOI: 10.1111/1468-2427.12694
Abstract: What are the effects of state practices at the street level? Instead of asking: What is the state, where is it located, or what does it do? This paper identifies state traces in three urban… read more here.
Keywords: state; altar muscles; state theory; theory street ... See more keywords