Selective alkane transformations via radicals and radical cations: Insights into the activation step from experiment and theory
AA Fokin, PR Schreiner - Chemical reviews, 2002 - ACS Publications
As the main constituent of natural gas, alkanes are arguably Nature's most plentiful organic
base chemicals that are easily accessible. Chemists have long coveted the use of alkanes …
base chemicals that are easily accessible. Chemists have long coveted the use of alkanes …
Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
QM/MM: what have we learned, where are we, and where do we go from here?
H Lin, DG Truhlar - Theoretical Chemistry Accounts, 2007 - Springer
This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
[HTML][HTML] State predictive information bottleneck
The ability to make sense of the massive amounts of high-dimensional data generated from
molecular dynamics simulations is heavily dependent on the knowledge of a low …
molecular dynamics simulations is heavily dependent on the knowledge of a low …
Chemical reaction rate coefficients from ring polymer molecular dynamics: Theory and practical applications
This Feature Article presents an overview of the current status of ring polymer molecular
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
YV Suleimanov, JW Allen, WH Green - Computer Physics Communications, 2013 - Elsevier
We present RPMDrate, a computer program for the calculation of gas phase bimolecular
reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The …
reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The …
Valence bond theory for chemical dynamics
DG Truhlar - Journal of computational chemistry, 2007 - Wiley Online Library
This essay provides a perspective on several issues in valence bond theory: the physical
significance of semilocal bonding orbitals, the capability of valence bond concepts to explain …
significance of semilocal bonding orbitals, the capability of valence bond concepts to explain …
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study
Density functional theory (DFT) calculations are applied to study the structure and bonding
properties of groups 3–7 transition metal oxide clusters M x= 1–3 O yq and Sc x= 4–6 O yq …
properties of groups 3–7 transition metal oxide clusters M x= 1–3 O yq and Sc x= 4–6 O yq …
Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + CH4 → CH3 + H2O and CH3 + NO2 → CH3O + NO
NK Srinivasan, MC Su, JW Sutherland… - The Journal of …, 2005 - ACS Publications
The reflected shock tube technique with multipass absorption spectrometric detection of OH
radicals at 308 nm has been used to study the reactions OH+ CH4→ CH3+ H2O and CH3+ …
radicals at 308 nm has been used to study the reactions OH+ CH4→ CH3+ H2O and CH3+ …
[HTML][HTML] Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH+ CH4→ H2O+ CH3 reaction
A globally accurate full-dimensional potential energy surface (PES) for the OH+ CH 4→ H 2
O+ CH 3 reaction is developed using the permutation invariant polynomial-neural network …
O+ CH 3 reaction is developed using the permutation invariant polynomial-neural network …