John M Dyke

John M Dyke

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John M Dyke

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Photoionization studies of reactive intermediates using synchrotron radiation.

Authors:
John M Dyke

Phys Chem Chem Phys 2019 May;21(18):9106-9136

School of Chemistry, University of Southampton, SO17 1BJ, UK.

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http://dx.doi.org/10.1039/c9cp00623kDOI Listing
May 2019

A study of the Group 1 metal tetra-aza macrocyclic complexes [M(Mecyclen)(L)] using electronic structure calculations.

Dalton Trans 2017 Nov;46(44):15301-15310

Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius.

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http://dx.doi.org/10.1039/c7dt03002aDOI Listing
November 2017

Simulation of the photodetachment spectrum of HHfO using coupled-cluster calculations.

J Chem Phys 2016 Dec;145(24):244303

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.4972816DOI Listing
December 2016

A theoretical study of the atmospherically important radical-radical reaction BrO + HO; the product channel O(aΔ) + HOBr is formed with the highest rate.

Phys Chem Chem Phys 2016 Nov;18(44):30554-30569

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

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http://dx.doi.org/10.1039/c6cp05877aDOI Listing
November 2016

Simulation of the single-vibronic-level emission spectra of HAsO and DAsO.

J Chem Phys 2016 May;144(18):184303

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom.

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http://dx.doi.org/10.1063/1.4948648DOI Listing
May 2016

Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.

Chemistry 2016 Mar 16;22(13):4469-82. Epub 2016 Feb 16.

School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK.

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http://dx.doi.org/10.1002/chem.201504607DOI Listing
March 2016

Reaction between CH3O2 and BrO radicals: a new source of upper troposphere lower stratosphere hydroxyl radicals.

J Phys Chem A 2015 May 27;119(19):4618-32. Epub 2015 Mar 27.

‡School of Earth, Atmospheric and Environmental Sciences, The University of Manchester, Williamson Building, Oxford Road, Manchester M13 9PL, U.K.

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http://dx.doi.org/10.1021/jp5108203DOI Listing
May 2015

A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the troposphere.

Phys Chem Chem Phys 2015 Mar;17(11):7463-76

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://xlink.rsc.org/?DOI=C4CP06007E
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http://dx.doi.org/10.1039/c4cp06007eDOI Listing
March 2015

Sodium thioether macrocyclic chemistry: remarkable homoleptic octathia coordination to Na(+).

Inorg Chem 2015 Mar 27;54(6):2497-9. Epub 2015 Feb 27.

School of Chemistry, University of Southampton , Southampton SO17 1BJ, U.K.

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http://dx.doi.org/10.1021/acs.inorgchem.5b00156DOI Listing
March 2015

Simulation of the single-vibronic-level emission spectrum of HPS.

J Chem Phys 2014 May;140(19):194311

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom.

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http://dx.doi.org/10.1063/1.4875806DOI Listing
May 2014

Rate coefficients of the Cl + CH3C(O)OCH3 → HCl + CH3C(O)OCH2 reaction at different temperatures calculated by transition-state theory with ab initio and density functional theory reaction paths.

J Phys Chem A 2014 Mar 7;118(11):2040-55. Epub 2014 Mar 7.

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University , Hung Hom, Hong Kong.

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http://dx.doi.org/10.1021/jp5000864DOI Listing
March 2014

Simulated photodetachment spectra of AlH2(-).

J Chem Phys 2013 Jul;139(1):014301

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.4811671DOI Listing
July 2013

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

J Comput Chem 2013 Mar 1;34(7):545-57. Epub 2012 Nov 1.

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1002/jcc.23163DOI Listing
March 2013

Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.

J Comput Chem 2012 Oct 18;33(26):2049-57. Epub 2012 Jun 18.

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom.

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http://dx.doi.org/10.1002/jcc.23034DOI Listing
October 2012

Spectroscopy of the simplest Criegee intermediate CH2OO: simulation of the first bands in its electronic and photoelectron spectra.

Chemistry 2012 Sep 21;18(39):12411-23. Epub 2012 Aug 21.

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

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http://dx.doi.org/10.1002/chem.201200848DOI Listing
September 2012

Direct measurement of Criegee intermediate (CH2OO) reactions with acetone, acetaldehyde, and hexafluoroacetone.

Phys Chem Chem Phys 2012 Aug 5;14(30):10391-400. Epub 2012 Apr 5.

Combustion Research Facility, Sandia National Laboratories, 7011 East Ave., MS 9055, Livermore, California 94551, USA.

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http://dx.doi.org/10.1039/c2cp40294gDOI Listing
August 2012

A study of the atmospherically important reactions between dimethyl selenide (DMSe) and molecular halogens (X2 = Cl2, Br2, and I2) with ab initio calculations.

J Phys Chem A 2012 Jun 1;116(23):5595-603. Epub 2012 Jun 1.

Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius.

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http://dx.doi.org/10.1021/jp302750aDOI Listing
June 2012

A study of the atmospherically important reactions of dimethylsulfide (DMS) with I2 and ICl using infrared matrix isolation spectroscopy and electronic structure calculations.

Phys Chem Chem Phys 2012 Feb 12;14(7):2399-407. Epub 2012 Jan 12.

School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.

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http://dx.doi.org/10.1039/c2cp23392dDOI Listing
February 2012

A study of the ethene-ozone reaction with photoelectron spectroscopy: measurement of product branching ratios and atmospheric implications.

Phys Chem Chem Phys 2011 Sep 23;13(33):14839-47. Epub 2011 Jun 23.

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

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http://xlink.rsc.org/?DOI=c0cp03004j
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http://dx.doi.org/10.1039/c0cp03004jDOI Listing
September 2011

Franck-Condon simulation of the photoelectron spectrum of AsCl₂ and the photodetachment spectrum of AsCl ₂⁻ employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl₂.

J Comput Chem 2011 Jun 15;32(8):1648-60. Epub 2011 Feb 15.

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://doi.wiley.com/10.1002/jcc.21743
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http://dx.doi.org/10.1002/jcc.21743DOI Listing
June 2011

The enthalpies of formation of AsX(n) molecules, where X=H, F or Cl, and n=1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations.

Phys Chem Chem Phys 2011 May 13;13(20):9540-53. Epub 2011 Apr 13.

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://xlink.rsc.org/?DOI=c1cp20490d
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http://dx.doi.org/10.1039/c1cp20490dDOI Listing
May 2011

Franck-Condon simulation of the photoelectron spectrum of AsF2 and the photodetachment spectrum of AsF2(-) using ab initio calculations: ionization energy and electron affinity of AsF2.

Phys Chem Chem Phys 2010 Aug 8;12(31):9075-87. Epub 2010 Jun 8.

Department of Applied Biology and Chemical Technology, the Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1039/c003688aDOI Listing
August 2010

Ab initio calculations on the X (2)B1 and A (2)A1 states of AsH2, and Franck-Condon simulation, including anharmonicity, of the A(0,0,0)-X single vibronic level emission spectrum of AsH2.

J Chem Phys 2010 Jun;132(23):234309

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.3442748DOI Listing
June 2010

Photoionization of iodine atoms: Rydberg series which converge to the I(+)((1)S(0))<--I((2)P(3/2)) threshold.

J Chem Phys 2010 Jun;132(24):244304

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom.

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http://dx.doi.org/10.1063/1.3447382DOI Listing
June 2010

Spectroscopic study of the reaction between Br2 and dimethyl sulfide (DMS), and comparison with a parallel study made on Cl2 + DMS: possible atmospheric implications.

Phys Chem Chem Phys 2010 Mar 14;12(9):2075-82. Epub 2010 Jan 14.

School of Chemistry, University of Southampton, Southampton, UK SO17 1BJ.

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http://xlink.rsc.org/?DOI=b917173h
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http://dx.doi.org/10.1039/b917173hDOI Listing
March 2010

High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.

J Comput Chem 2010 Feb;31(3):476-91

Department of Applied Biology and Chemical Technology, the Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1002/jcc.21331DOI Listing
February 2010

Synthesis and structural characterisation of germanium(II) halide complexes with neutral N-donor ligands.

Dalton Trans 2010 Jan 6;39(3):847-56. Epub 2009 Nov 6.

School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK.

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http://dx.doi.org/10.1039/b911016jDOI Listing
January 2010

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

J Chem Theory Comput 2009 Mar;5(3):565-79

Department of Applied Biology and Chemical Technology, the Hong Kong Polytechnic University, Hung Hom, Hong Kong, and School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, U.K.

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http://dx.doi.org/10.1021/ct800513vDOI Listing
March 2009

A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2(-).

J Comput Chem 2009 Feb;30(3):337-45

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1002/jcc.21059DOI Listing
February 2009

A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of HfO2-.

Phys Chem Chem Phys 2008 Dec 29;10(48):7270-7. Epub 2008 Oct 29.

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1039/b809863hDOI Listing
December 2008

Theoretical study of the gas-phase chemiionization reactions La + O and La + O2.

J Phys Chem A 2008 Aug 1;112(34):7825-30. Epub 2008 Aug 1.

Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland.

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http://dx.doi.org/10.1021/jp804578dDOI Listing
August 2008

A study of the reactive intermediate IF and I atoms with photoelectron spectroscopy.

J Phys Chem A 2008 Jul 10;112(30):6939-49. Epub 2008 Jul 10.

Department of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

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http://dx.doi.org/10.1021/jp803141cDOI Listing
July 2008

Synthesis, structures and DFT calculations on alkaline-Earth metal azide-crown ether complexes.

Chemistry 2008 ;14(8):2615-24

School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.

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http://dx.doi.org/10.1002/chem.200701502DOI Listing
May 2008

An ab initio study of the low-lying electronic states of YO2 and Franck-Condon simulation of the first photodetachment band of YO2(-).

J Phys Chem A 2008 May 18;112(19):4511-20. Epub 2008 Apr 18.

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1021/jp711948rDOI Listing
May 2008

Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure.

J Chem Theory Comput 2008 Mar;4(3):542-8

Dipartimento di Chimica Fisica "F. Accascina", Università degli Studi di Palermo, Viale delle Scienze, Parco d'Orleans II - 90128 Palermo, Italy, and School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.

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http://dx.doi.org/10.1021/ct700307rDOI Listing
March 2008

Ab initio calculations on low-lying electronic states of SnCl(2)- and Franck-Condon simulation of its photodetachment spectrum.

Phys Chem Chem Phys 2008 Feb 6;10(6):834-43. Epub 2007 Dec 6.

Department of Building Services Engineering, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://xlink.rsc.org/?DOI=B715595F
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http://dx.doi.org/10.1039/b715595fDOI Listing
February 2008

Ab initio study of low-lying electronic states of SnCl2+.

J Phys Chem A 2007 Dec 23;111(50):13193-9. Epub 2007 Nov 23.

Department of Building Services Engineering, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1021/jp073983wDOI Listing
December 2007

Ab initio calculations on the X (1)A(') and A (1)A(") states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO.

J Chem Phys 2007 Dec;127(21):214305

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.2790892DOI Listing
December 2007

Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum.

J Chem Phys 2007 Sep;127(9):094306

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://aip.scitation.org/doi/10.1063/1.2768355
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http://dx.doi.org/10.1063/1.2768355DOI Listing
September 2007

DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3Br.

J Comput Chem 2007 Jul;28(9):1582-1592

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1002/jcc.20695DOI Listing
July 2007

Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X and B-X absorption and single-vibronic-level emission spectra.

J Chem Phys 2007 Jul;127(2):024308

Department of Building Services Engineering, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.2749508DOI Listing
July 2007

Ab initio calculations on SCl2 and low-lying cationic states of SCl2+: Franck-Condon simulation of the UV photoelectron spectrum of SCl2.

J Chem Phys 2006 Sep;125(10):104303

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.2202734DOI Listing
September 2006

Ab initio calculations on SF2 and its low-lying cationic states: anharmonic Franck-Condon simulation of the UV photoelectron spectrum of SF2.

J Chem Phys 2006 Sep;125(10):104304

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://ira.lib.polyu.edu.hk/bitstream/10397/215/1/anharmonic
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http://scitation.aip.org/content/aip/journal/jcp/125/10/10.1
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http://dx.doi.org/10.1063/1.2227380DOI Listing
September 2006

An ab initio study on the ground and low-lying doublet electronic states of SbO2.

J Chem Phys 2006 Aug;125(6):64307

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.2335445DOI Listing
August 2006

The characterisation of molecular alkali-metal azides.

Chemistry 2006 Apr;12(13):3580-6

School of Chemistry, University of Southampton, Southampton SO17 1BJ,

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http://dx.doi.org/10.1002/chem.200501101DOI Listing
April 2006

The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity.

Chemphyschem 2005 Oct;6(10):2037-45

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1002/cphc.200500114DOI Listing
October 2005

A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2 -.

Chemphyschem 2005 Oct;6(10):2046-59

School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

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http://dx.doi.org/10.1002/cphc.200500194DOI Listing
October 2005

A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms.

J Chem Phys 2005 Apr;122(14):144317

Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.

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http://aip.scitation.org/doi/10.1063/1.1879832
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http://dx.doi.org/10.1063/1.1879832DOI Listing
April 2005

Ab initio calculations and Franck-Condon simulation of the absorption spectra of GeCl2 including anharmonicity.

Chemphyschem 2005 Apr;6(4):719-31

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom (Hong Kong).

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http://dx.doi.org/10.1002/cphc.200400489DOI Listing
April 2005

Ab initio calculations on low-lying electronic states of TeO2 and Franck-Condon simulation of the (1)1B2 <-- X1A1 TeO2 absorption spectrum including anharmonicity.

J Chem Phys 2004 Aug;121(7):2962-74

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom.

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http://dx.doi.org/10.1063/1.1768164DOI Listing
August 2004

Franck-Condon simulation of the single-vibronic-level emission spectra of HPCl/DPCl and the chemiluminescence spectrum of HPCl, including anharmonicity.

J Chem Phys 2004 Jul;121(4):1810-23

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.1765654DOI Listing
July 2004

The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study.

J Chem Phys 2004 Jun;120(21):9998-10001

Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.

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http://dx.doi.org/10.1063/1.1730034DOI Listing
June 2004

Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity.

J Chem Phys 2004 Jan;120(3):1292-305

Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Hung Hom, Hong Kong.

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http://dx.doi.org/10.1063/1.1630559DOI Listing
January 2004