List of works by David Clary

100 Years of Atomic Theory

scientific article published in Science

A Combined Theoretical and Experimental Study of Sarin (GB) Decomposition at High Temperatures.

scientific article published on 13 July 2017

A multifaceted approach to hydrogen storage

scientific article published in September 2011

A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction

scientific article published in November 2013

Ab initiorate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH

scientific article published on 01 October 2004

Ab initiorate constants from hyperspherical quantum scattering: Application to H+CH4→H2+CH3

scientific article published on 01 February 2004

An Analytic Route to Tunnelling Splittings Using Semiclassical Perturbation Theory

scientific article published on 30 April 2020

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4

article

An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.

scientific article

Application of one-dimensional semiclassical transition state theory to the CH3OH + H ⇌ CH2OH/CH3O + H2 reactions

scientific article published in March 2018

CHEMISTRY: Geometric Phase in Chemical Reactions

scientific article published in Science

CHEMISTRY: Quantum Chemistry of Complex Systems

scientific article published in Science

Calculations on the unimolecular decomposition of the nerve agent VX

scientific article published on 01 January 2020

Chemical reaction dynamics

scientific article published on 27 November 2017

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).

scientific article published in January 2009

Classical-trajectory calculations onAr+sputtering of a Si(001) surface using anabinitiopotential

article

Collision-induced conformational changes in glycine.

scientific article published in June 2005

Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: Tunneling in the reaction N + H → NH on Ru(0001)

scientific article published on 22 February 2006

Excitement of molecules on surfaces

scientific article published on 01 May 2006

Fundamentals: general discussion

scientific article published on 12 December 2016

H-Densities: A New Concept for Hydrated Molecules

scientific article published on 01 July 2000

Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

scientific article published on 24 December 2019

Infrared Spectrum of NeHF

scientific article published in Physical Review Letters

Mechanism of Photoinduced Changes in the Structure and Optical Properties of AmorphousAs2S3

scientific article published in Physical Review Letters

Modern theoretical chemistry: the legacy of Prof. John N. Murrell

scientific article published in March 2018

New Developments in Semiclassical Transition-State Theory

scientific article published on 23 April 2019

Nuclear quantum effects on the structure and energetics of (H2O)6H+

scientific article published on 01 June 2005

Quantum Theory of Chemical Reaction Dynamics

scientific article published in Science

Quantum dynamics in the smallest water droplet

scientific article published in Science

Quantum dynamics of chemical reactions.

scientific article published in August 2008

Quantum dynamics of the abstraction reaction of H with cyclopropane

scientific article published on 20 October 2014

Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method

scientific article published on 01 January 2013

Quantum initial value representation simulation of water trimer far infrared absorption spectrum

scientific article published on 01 March 2004

Quantum reactive scattering of H + hydrocarbon reactions.

scientific article published on 20 January 2006

Quantum scattering calculations on chemical reactions

scientific article

Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method

scientific article published in January 2006

Quantum study on the branching ratio of the reaction NO2+OH

scientific article published on 01 April 2007

Quantum-mechanical calculations on pressure and temperature dependence of three-body recombination reactions: Application to ozone formation rates

scientific article published on 01 February 2004

Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface

scientific article published on 08 February 2012

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.

scientific article published in June 2016

Reactive resonances in the F + CHD3 reaction—a quantum dynamics study

article

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

scientific article published on 16 November 2017

Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential

scientific article

Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.

scientific article published on 8 January 2007

Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces

scientific article

Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons

scientific article published on 01 July 2015

The effect of the torsional and stretching vibrations of C2H6 on the H+C2H6→H2+C2H5 reaction

article

The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface

scientific article published on 01 April 2005

Theoretical Study of Gas-Phase Unimolecular Decomposition of Simulants of the Nerve Agent VX

scientific article published on 18 December 2018

Theoretical studies on bimolecular reaction dynamics

scholarly article

Theoretically speaking. David Clary talks molecular quantum dynamics with Hilary Crichton.

scientific article

Theoretically speaking. David Clary talks molecular quantum mechanics with Hilary Crichton.

scientific article published in March 2007

Theoretically speaking. Interview by Hilary Crichton.

scientific article published in March 2007

Theoretically speaking. Interview by Hilary Crichton.

scientific article

Torsional anharmonicity in the conformational analysis of beta-D-galactose

scientific article published in March 2006

Torsional anharmonicity in the conformational analysis of tryptamine

article

Torsional anharmonicity in transition state theory calculations.

scientific article published on 27 March 2007

Towards understanding a mechanism for reversible hydrogen storage: theoretical study of transition metal catalysed dehydrogenation of sodium alanate

scientific article published on 04 March 2010

Vibrationally induced photodetachment of electrons from negative molecular ions

article

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