Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions

GJ Cheng, X Zhang, LW Chung, L Xu… - Journal of the American …, 2015 - ACS Publications
Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …

Multireference nature of chemistry: The coupled-cluster view

DI Lyakh, M Musiał, VF Lotrich, RJ Bartlett - Chemical reviews, 2012 - ACS Publications
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …

Halogen-atom and group transfer reactivity enabled by hydrogen tunneling

T Constantin, B Górski, MJ Tilby, S Chelli, F Juliá… - Science, 2022 - science.org
The generation of carbon radicals by halogen-atom and group transfer reactions is generally
achieved using tin and silicon reagents that maximize the interplay of enthalpic …

Surface processes on interstellar amorphous solid water: Adsorption, diffusion, tunneling reactions, and nuclear-spin conversion

T Hama, N Watanabe - Chemical reviews, 2013 - ACS Publications
Since we intend to review experimental and theoretical studies of physicochemical
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …

Computational Chemistry: The Fate of Current Methods and Future Challenges.

S Grimme, PR Schreiner - Angewandte Chemie (International ed. in …, 2017 - europepmc.org
" Where do we go from here?" is the underlying question regarding the future (perhaps
foreseeable) developments in computational chemistry. Although this young discipline has …

Observation of resonances in Penning ionization reactions at sub-kelvin temperatures in merged beams

AB Henson, S Gersten, Y Shagam, J Narevicius… - Science, 2012 - science.org
Experiments have lagged theory in exploring chemical interactions at temperatures so low
that translational degrees of freedom can no longer be treated classically. The difficulty has …

Accelerated chemistry in the reaction between the hydroxyl radical and methanol at interstellar temperatures facilitated by tunnelling

RJ Shannon, MA Blitz, A Goddard, DE Heard - Nature chemistry, 2013 - nature.com
Understanding the abundances of molecules in dense interstellar clouds requires
knowledge of the rates of gas-phase reactions between uncharged species. However …

Atom tunneling in chemistry

J Meisner, J Kästner - Angewandte Chemie International …, 2016 - Wiley Online Library
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …

Tunneling control of chemical reactions: the third reactivity paradigm

PR Schreiner - Journal of the American Chemical Society, 2017 - ACS Publications
This Perspective describes the emergence of tunneling control as a new reactivity paradigm
in chemistry. The term denotes a tunneling reaction that passes through a high but narrow …

Chemical kinetics and mechanisms of complex systems: A perspective on recent theoretical advances

SJ Klippenstein, VS Pande… - Journal of the American …, 2014 - ACS Publications
This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …