Publications by authors named "Edmond P Lee"

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A study of the Group 1 metal tetra-aza macrocyclic complexes [M(Mecyclen)(L)] using electronic structure calculations.
Hanusha Bhakhoa, Lydia Rhyman, Edmond P Lee, Daniel K W Mok, Ponnadurai Ramasami

Dalton Trans· November 2017

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Direct Measurements of Unimolecular and Bimolecular Reaction Kinetics of the Criegee Intermediate (CH)COO.
Rabi Chhantyal-Pun, Oliver Welz, John D Savee, Arkke J Eskola, Edmond P F Lee

J Phys Chem A· January 2017

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Simulation of the photodetachment spectrum of HHfO using coupled-cluster calculations.
Daniel K W Mok, John M Dyke, Edmond P F Lee

J Chem Phys· December 2016

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A theoretical study of the atmospherically important radical-radical reaction BrO + HO; the product channel O(aΔ) + HOBr is formed with the highest rate.
Ronald Chow, Daniel K W Mok, Edmond P F Lee, John M Dyke

Phys Chem Chem Phys· November 2016

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A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE).
Luca Schio, Michele Alagia, Antonio A Dias, Stefano Falcinelli, Vitali Zhaunerchyk, Edmond P F Lee

J Phys Chem A· July 2016

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Simulation of the single-vibronic-level emission spectra of HAsO and DAsO.
Daniel K W Mok, Edmond P F Lee, John M Dyke

J Chem Phys· May 2016

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Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.
Hanusha Bhakhoa, Lydia Rhyman, Edmond P F Lee, Ponnadurai Ramasami, John M Dyke

Chemistry· March 2016

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Reaction between CH3O2 and BrO radicals: a new source of upper troposphere lower stratosphere hydroxyl radicals.
Dudley E Shallcross, Kimberley E Leather, Asan Bacak, Ping Xiao, Edmond P F Lee

J Phys Chem A· May 2015

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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.
Maggie Ng, Daniel K W Mok, Edmond P F Lee, John M Dyke

Phys Chem Chem Phys· March 2015

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Simulation of the single-vibronic-level emission spectrum of HPS.
Daniel K W Mok, Edmond P F Lee, Foo-tim Chau, John M Dyke

J Chem Phys· May 2014

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Regional and global impacts of Criegee intermediates on atmospheric sulphuric acid concentrations and first steps of aerosol formation.
Carl J Percival, Oliver Welz, Arkke J Eskola, John D Savee, David L Osborn, Edmond P F Lee

Faraday Discuss· March 2014

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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.
Ronald Chow, Maggie Ng, Daniel K W Mok, Edmond P F Lee, John M Dyke

J Phys Chem A· March 2014

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Simulated photodetachment spectra of AlH2(-).
Daniel K W Mok, Edmond P F Lee, Foo-tim Chau, John M Dyke

J Chem Phys· July 2013

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Direct measurements of conformer-dependent reactivity of the Criegee intermediate CH3CHOO.
Craig A Taatjes, Oliver Welz, Arkke J Eskola, John D Savee, Adam M Scheer, Edmond P F Lee

Science· April 2013

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Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.
Maggie Ng, Daniel K W Mok, Edmond P F Lee, John M Dyke

J Comput Chem· March 2013

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Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.
Otello M Roscioni, Edmond P F Lee, John M Dyke

J Comput Chem· October 2012

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Spectroscopy of the simplest Criegee intermediate CH2OO: simulation of the first bands in its electronic and photoelectron spectra.
Edmond P F Lee, Daniel K W Mok, Dudley E Shallcross, Carl J Percival, David L Osborn

Chemistry· September 2012

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Direct measurement of Criegee intermediate (CH2OO) reactions with acetone, acetaldehyde, and hexafluoroacetone.
Craig A Taatjes, Oliver Welz, Arkke J Eskola, John D Savee, David L Osborn, Edmond P F Lee

Phys Chem Chem Phys· August 2012

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Interaction potentials of uranium cations with rare gases (RG) and transport of U+ in RG (RG = He, Ne, Ar, Kr, and Xe).
Edmond P F Lee, Larry A Viehland, Rainer Johnsen, W H Breckenridge, Timothy G Wright

J Phys Chem A· November 2011

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Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-).
Daniel K W Mok, Edmond P F Lee, Foo-tim Chau, John M Dyke

J Chem Phys· September 2011

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Theoretical study of Cl(-)RG (rare gas) complexes and transport of Cl- through RG (RG = He-Rn).
Carolyn D Withers, Timothy G Wright, Larry A Viehland, Leonid Grossman, Charles C Kirkpatrick, Edmond P F Lee

J Chem Phys· July 2011

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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.
Daniel K W Mok, Edmond P F Lee, Foo-Tim Chau, John M Dyke

J Comput Chem· June 2011

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Theoretical study of M(+)-RG complexes (M = Ga, In; RG = He-Rn).
Adrian M Gardner, Kayla A Gutsmiedl, Timothy G Wright, Edmond P F Lee, W H Breckenridge

J Phys Chem A· June 2011

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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.
Daniel K W Mok, Edmond P F Lee, Foo-Tim Chau, John M Dyke

Phys Chem Chem Phys· May 2011

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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.
Edmond P F Lee, Daniel K W Mok, Foo-Tim Chau, John M Dyke

J Chem Phys· June 2010

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