Sir David Clary - University of Oxford

Sir David Clary

University of Oxford

United Kingdom

Main Specialties: Chemistry

Additional Specialties: Theoretical chemistry

ORCID logohttps://orcid.org/0000-0003-4439-741X

Sir David Clary - University of Oxford

Sir David Clary

Introduction

Primary Affiliation: University of Oxford - United Kingdom

Specialties:

Additional Specialties:

Research Interests:

Education

Oct 1974 - Sep 1977
University of Cambridge
PhD
Chemistry
Sep 1971 - Jun 1974
University of Sussex
BSc
Chemistry

Experience

Sep 2005 - Sep 2005
Magdalen College Oxford
President
Oct 2002
University of Oxford
Head of Division of Mathematical and Physical Sciences
Feb 1996
University College London
Professor
Sep 1983 - Oct 1983
University of Cambridge
Lecturer/Reader
Chemistry

Publications

56Publications

1013Reads

66Profile Views

25PubMed Central Citations

New Developments in Semiclassical Transition-State Theory.

J Phys Chem A 2019 Jun 23;123(22):4639-4657. Epub 2019 Apr 23.

Physical and Theoretical Chemistry Laboratory, Department of Chemistry , University of Oxford , South Parks Road , Oxford OX1 3QZ , United Kingdom.

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http://pubs.acs.org/doi/10.1021/acs.jpca.9b01987
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http://dx.doi.org/10.1021/acs.jpca.9b01987DOI Listing
June 2019
21 Reads
2.693 Impact Factor

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

J Phys Chem A 2019 Jan 18;123(1):59-72. Epub 2018 Dec 18.

Physical and Theoretical Chemistry Laboratory, Department of Chemistry , University of Oxford , South Parks Road , Oxford OX1 3QZ , United Kingdom.

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http://pubs.acs.org/doi/10.1021/acs.jpca.8b10416
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http://dx.doi.org/10.1021/acs.jpca.8b10416DOI Listing
January 2019
13 Reads
2.693 Impact Factor

Spiers Memorial Lecture. Introductory lecture: quantum dynamics of chemical reactions.

Authors:
David C Clary

Faraday Discuss 2018 12;212(0):9-32

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK.

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http://xlink.rsc.org/?DOI=C8FD00131F
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http://dx.doi.org/10.1039/c8fd00131fDOI Listing
December 2018
32 Reads
4.610 Impact Factor

Catalysis and tunnelling in the unimolecular decay of Criegee intermediates.

Phys Chem Chem Phys 2018 Oct;20(39):25224-25234

Physical and Theoretical Chemical Laboratory, University of Oxford, South Parks Road, Oxford, UK.

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http://xlink.rsc.org/?DOI=C8CP05021J
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http://dx.doi.org/10.1039/c8cp05021jDOI Listing
October 2018
74 Reads
4.493 Impact Factor

Application of one-dimensional semiclassical transition state theory to the CHOH + H ⇌ CHOH/CHO + H reactions.

Philos Trans A Math Phys Eng Sci 2018 Mar;376(2115)

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK

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http://dx.doi.org/10.1098/rsta.2017.0147DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5805916PMC
March 2018
7 Reads
2.864 Impact Factor

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

Philos Trans A Math Phys Eng Sci 2018 Mar;376(2115)

Department of Physical and Theoretical Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1098/rsta.2017.0460DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5805920PMC
March 2018
9 Reads
2.864 Impact Factor

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

Chem Soc Rev 2017 Dec;46(24):7625-7649

State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

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http://dx.doi.org/10.1039/c7cs00526aDOI Listing
December 2017
12 Reads
33.383 Impact Factor

Chemical reaction dynamics.

Chem Soc Rev 2017 Dec;46(24):7481-7482

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

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http://dx.doi.org/10.1039/c7cs90121fDOI Listing
December 2017
214 Reads
33.383 Impact Factor

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

J Phys Chem A 2017 Aug 15;121(33):6200-6210. Epub 2017 Aug 15.

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford , South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1021/acs.jpca.7b04282DOI Listing
August 2017
11 Reads
1 Citation
2.693 Impact Factor

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

J Chem Phys 2016 Jun;144(24):244116

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.4954840DOI Listing
June 2016
8 Reads
1 Citation
2.952 Impact Factor

CHEMISTRY. Quantum dynamics in the smallest water droplet.

Authors:
David C Clary

Science 2016 Mar;351(6279):1267-8

Department of Physical and Theoretical Chemistry, University of Oxford, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1126/science.aaf3061DOI Listing
March 2016
9 Reads
31.480 Impact Factor

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

J Chem Phys 2016 Feb;144(8):084113

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.4942161DOI Listing
February 2016
9 Reads
1 Citation
2.952 Impact Factor

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

J Phys Chem A 2015 Dec 1;119(50):12015-27. Epub 2015 Jul 1.

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford , South Parks Road, Oxford, OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1021/acs.jpca.5b04379DOI Listing
December 2015
24 Reads
1 Citation
2.693 Impact Factor

Quantum dynamics of the abstraction reaction of H with cyclopropane.

J Phys Chem A 2014 Oct 20;118(43):10134-43. Epub 2014 Oct 20.

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford , South Parks Road, Oxford OX1 3QZ, U.K.

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http://dx.doi.org/10.1021/jp5087174DOI Listing
October 2014
20 Reads
2.693 Impact Factor

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

Phys Chem Chem Phys 2013 Nov;15(42):18530-8

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Park Road, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1039/c3cp52170bDOI Listing
November 2013
6 Reads
4.493 Impact Factor

Chemistry. 100 years of atomic theory.

Authors:
David C Clary

Science 2013 Jul 20;341(6143):244-5. Epub 2013 Jun 20.

Department of Physical and Theoretical Chemistry, University of Oxford, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1126/science.1240200DOI Listing
July 2013
25 Reads
31.480 Impact Factor

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.

Phys Chem Chem Phys 2013 Jan;15(4):1222-31

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, UK.

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http://dx.doi.org/10.1039/c2cp42911jDOI Listing
January 2013
19 Reads
4.493 Impact Factor

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

Phys Chem Chem Phys 2012 Mar 8;14(11):3915-21. Epub 2012 Feb 8.

Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford, UK.

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http://dx.doi.org/10.1039/c2cp23689cDOI Listing
March 2012
8 Reads
4.493 Impact Factor

A multifaceted approach to hydrogen storage.

Phys Chem Chem Phys 2011 Oct 1;13(38):16955-72. Epub 2011 Sep 1.

Interdisciplinary Centre for Mathematical and Computational Modelling, The University of Warsaw, Pawińskiego 5a, 02106 Warsaw, Poland.

The widespread adoption of hydrogen as an energy carrier could bring significant benefits, but only if a number of currently intractable problems can be overcome. Not the least of these is the problem of storage, particularly when aimed at use onboard light-vehicles. The aim of this overview is to look in depth at a number of areas linked by the recently concluded HYDROGEN research network, representing an intentionally multi-faceted selection with the goal of advancing the field on a number of fronts simultaneously. For the general reader we provide a concise outline of the main approaches to storing hydrogen before moving on to detailed reviews of recent research in the solid chemical storage of hydrogen, and so provide an entry point for the interested reader on these diverse topics. The subjects covered include: the mechanisms of Ti catalysis in alanates; the kinetics of the borohydrides and the resulting limitations; novel transition metal catalysts for use with complex hydrides; less common borohydrides; protic-hydridic stores; metal ammines and novel approaches to nano-confined metal hydrides.

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http://dx.doi.org/10.1039/c1cp22312gDOI Listing
October 2011
26 Reads
4.493 Impact Factor

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

J Chem Phys 2011 May;134(20):204311

Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX13QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.3592732DOI Listing
May 2011
11 Reads
2.952 Impact Factor

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

Phys Chem Chem Phys 2011 Mar 24;13(10):4340-56. Epub 2011 Jan 24.

Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1039/c0cp02661aDOI Listing
March 2011
26 Reads
4.493 Impact Factor

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

Phys Chem Chem Phys 2010 Apr 4;12(16):4012-23. Epub 2010 Mar 4.

Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Rd., Oxford, UK OX1 3QZ.

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http://dx.doi.org/10.1039/b922617fDOI Listing
April 2010
22 Reads
4.493 Impact Factor

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

J Chem Phys 2009 Jul;131(4):044111

Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.3177380DOI Listing
July 2009
34 Reads
2.952 Impact Factor

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

J Phys Chem A 2009 Apr;113(16):4255-64

Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford, OX13QZ, United Kingdom.

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http://pubs.acs.org/doi/abs/10.1021/jp810803k
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http://dx.doi.org/10.1021/jp810803kDOI Listing
April 2009
14 Reads
2.693 Impact Factor

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

J Chem Phys 2009 Jan;130(2):024106

Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.3052076DOI Listing
January 2009
8 Reads
1 Citation
2.952 Impact Factor

Theoretical studies on bimolecular reaction dynamics.

Authors:
David C Clary

Proc Natl Acad Sci U S A 2008 Sep 14;105(35):12649-53. Epub 2008 Jul 14.

Department of Physical and Theoretical Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase. The examples selected show that definitive quantum dynamical computations are providing insights into the detailed mechanisms of chemical reactions.

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http://dx.doi.org/10.1073/pnas.0800088105DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2529072PMC
September 2008
8 Reads
9.809 Impact Factor

Quantum dynamics of chemical reactions.

Authors:
David C Clary

Science 2008 Aug;321(5890):789-91

Department of Physical and Theoretical Chemistry, University of Oxford, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1126/science.1157718DOI Listing
August 2008
8 Reads
4 Citations
31.480 Impact Factor

Torsional anharmonicity in the conformational analysis of tryptamine.

Phys Chem Chem Phys 2007 May 17;9(17):2065-74. Epub 2007 Jan 17.

Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, UK.

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http://dx.doi.org/10.1039/b615660fDOI Listing
May 2007
8 Reads
4.493 Impact Factor

Torsional anharmonicity in transition state theory calculations.

Phys Chem Chem Phys 2007 May 27;9(19):2397-405. Epub 2007 Mar 27.

Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, England.

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http://dx.doi.org/10.1039/b701014aDOI Listing
May 2007
11 Reads
4.493 Impact Factor

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

J Chem Phys 2007 Apr;126(15):154321

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.2714511DOI Listing
April 2007
11 Reads
1 Citation
2.952 Impact Factor

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

Authors:
David Clary

Phys Chem Chem Phys 2007 Mar;9(11):C21

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March 2007
12 Reads
4.493 Impact Factor

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

Authors:
David Clary

Chem Commun (Camb) 2007 Mar(11):C21

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March 2007
7 Reads
6.834 Impact Factor

Theoretically speaking. Interview by Hilary Crichton.

Authors:
David Clary

Chem Soc Rev 2007 Mar;36(3):C21

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March 2007
7 Reads
33.383 Impact Factor

Theoretically speaking. Interview by Hilary Crichton.

Authors:
David Clary

Dalton Trans 2007 Mar(11):C21

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March 2007
6 Reads
4.200 Impact Factor

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

Authors:
David Clary

Org Biomol Chem 2007 Mar;5(6):C21

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March 2007
6 Reads
3.562 Impact Factor

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

Phys Chem Chem Phys 2007 Feb 8;9(8):933-43. Epub 2007 Jan 8.

Physical and Theoretical Chemistry Department, University of Oxford, South Parks Road, Oxford, UK.

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http://dx.doi.org/10.1039/b615460cDOI Listing
February 2007
9 Reads
2 Citations
4.493 Impact Factor

Chemistry. Quantum chemistry of complex systems.

Authors:
David C Clary

Science 2006 Oct;314(5797):265-6

Department of Physical and Theoretical Chemistry, University of Oxford, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1126/science.1133434DOI Listing
October 2006
10 Reads
1 Citation
31.480 Impact Factor

Surface science: excitement of molecules on surfaces.

Authors:
David Clary

Nat Mater 2006 May;5(5):345-6

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http://dx.doi.org/10.1038/nmat1641DOI Listing
May 2006
9 Reads
36.425 Impact Factor

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

J Phys Chem B 2006 Mar;110(8):3485-92

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1021/jp053225aDOI Listing
March 2006
11 Reads

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).

Phys Chem Chem Phys 2006 Mar 22;8(12):1437-44. Epub 2006 Feb 22.

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UKOX1 3QZ.

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http://dx.doi.org/10.1039/b513577jDOI Listing
March 2006
23 Reads
4.493 Impact Factor

Quantum reactive scattering of H + hydrocarbon reactions.

Phys Chem Chem Phys 2006 Feb 20;8(8):917-25. Epub 2006 Jan 20.

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UK OX1 3QZ.

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http://dx.doi.org/10.1039/b514563pDOI Listing
February 2006
10 Reads
1 Citation
4.493 Impact Factor

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

J Phys Chem A 2006 Jan;110(2):731-40

Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1021/jp055108lDOI Listing
January 2006
10 Reads
2.693 Impact Factor

The effect of the torsional and stretching vibrations of C2H6 on the H + C2H6 --> H2 + C2H5 reaction.

J Chem Phys 2005 Aug;123(6):64305

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.1935516DOI Listing
August 2005
8 Reads
2.952 Impact Factor

Chemistry. Geometric phase in chemical reactions.

Authors:
David C Clary

Science 2005 Aug;309(5738):1195-6

Department of Physical and Theoretical Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.

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http://dx.doi.org/10.1126/science.1117201DOI Listing
August 2005
11 Reads
31.480 Impact Factor

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

Phys Chem Chem Phys 2005 Jun;7(11):2324-32

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford, UK OX1 3QZ.

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http://dx.doi.org/10.1039/b501678aDOI Listing
June 2005
13 Reads
4.493 Impact Factor

Collision-induced conformational changes in glycine.

J Chem Phys 2005 Jun;122(24):244323

Department of Physical and Theoretical Chemistry, Oxford University, UK.

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http://dx.doi.org/10.1063/1.1927527DOI Listing
June 2005
25 Reads
2 Citations
2.952 Impact Factor

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

J Chem Phys 2005 Apr;122(13):134702

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3HQ, United Kingdom.

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http://dx.doi.org/10.1063/1.1862612DOI Listing
April 2005
27 Reads
2.952 Impact Factor

Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.

J Chem Phys 2004 Oct;121(14):6809-21

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX13QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.1789472DOI Listing
October 2004
9 Reads
1 Citation
2.952 Impact Factor

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.

J Chem Phys 2004 Feb;120(5):2308-18

Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

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http://dx.doi.org/10.1063/1.1635816DOI Listing
February 2004
11 Reads
2.952 Impact Factor

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

J Chem Phys 2004 Feb;120(6):2700-7

Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.

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http://dx.doi.org/10.1063/1.1635361DOI Listing
February 2004
6 Reads
2 Citations
2.952 Impact Factor

Quantum scattering calculations on chemical reactions.

Annu Rev Phys Chem 2003 21;54:493-529. Epub 2002 Mar 21.

School of Chemistry, University of Exeter, Exeter EX4 4QD, UK.

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http://dx.doi.org/10.1146/annurev.physchem.54.011002.103750DOI Listing
November 2003
11 Reads
6 Citations
16.842 Impact Factor

Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model.

Faraday Discuss 2001 (118):95-108; discussion 109-19

University College London, Department of Chemistry, 20 Gordon St, London, UK WC1H 0AJ.

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December 2001
8 Reads
4.610 Impact Factor

Top co-authors

Xiao Shan
Xiao Shan

Physical and Theoretical Chemistry Laboratory

13
Simon T Banks
Simon T Banks

University of Oxford

5
Christofer S Tautermann
Christofer S Tautermann

University of Innsbruck

3
Jeremy Richardson
Jeremy Richardson

Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)

3
Boutheina Kerkeni
Boutheina Kerkeni

University of Oxford

3
Majdi Hochlaf
Majdi Hochlaf

Université Paris-Est

3
Thierry Stoecklin
Thierry Stoecklin

Universite? de Bordeaux

3
Anne Zehnacker-Rentien
Anne Zehnacker-Rentien

Université de Paris XI

3
Krzysztof Szalewicz
Krzysztof Szalewicz

University of Delaware

3