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A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

International journal of quantum chemistry, 2016-07, Vol.116 (13), p.1016-1024

2016

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Transition metal mediated [11C]carbonylation reactions: recent advances and applications

Journal of labelled compounds & radiopharmaceuticals, 2014-04, Vol.57 (4), p.195-201

2014

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Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins

International journal of quantum chemistry, 2016-05, Vol.116 (10), p.750-761

2016

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Electronic and magnetic properties of all 3d transition-metal-doped ZnO monolayers

International journal of quantum chemistry, 2013-10, Vol.113 (19), p.2243-2250

2013

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Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals

International journal of quantum chemistry, 2013-04, Vol.113 (7), p.975-984

2013

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Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)

International journal of quantum chemistry, 2017-01, Vol.117 (2), p.104-128

2017

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Structural, electronic, and magnetic properties of 3d transition metal doped GaN nanosheet: A first-principles study

International journal of quantum chemistry, 2016-07, Vol.116 (13), p.1000-1005

2016

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Control of a photoswitching chelator by metal ions: DFT, NBO, and QTAIM analysis

International journal of quantum chemistry, 2016-01, Vol.116 (1), p.27-34

2016

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Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands

International journal of quantum chemistry, 2013-12, Vol.113 (23), p.2554-2562

2013

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Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins

International journal of quantum chemistry, 2013-07, Vol.113 (14), p.1833-1846

2013

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Nature of closed- and open-shell interactions between noble metals and rare gas atoms

International journal of quantum chemistry, 2013-08, Vol.113 (16), p.1981-1991

2013

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An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

International journal of quantum chemistry, 2013-03, Vol.113 (6), p.753-761

2013

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Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)2CN]−: A theoretical study of halogen bonds in conducting or magnetic molecular materials

International journal of quantum chemistry, 2016-12, Vol.116 (24), p.1872-1881

2016

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Predicting the electronic and optical properties of IB metals doped monoclinic BiVO4: First principle calculations

International journal of quantum chemistry, 2016-03, Vol.116 (5), p.388-395

2016

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Application of Si-doped graphene as a metal-free catalyst for decomposition of formic acid: A theoretical study

International journal of quantum chemistry, 2015-09, Vol.115 (17), p.1153-1160

2015

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Systematic dependence of transition-metal coordination energies on density-functional parametrizations

International journal of quantum chemistry, 2015-01, Vol.115 (2), p.90-98

2015

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Thermodynamics of the oxygen evolution electrocatalysis in a functionalized UiO-66 metal-organic frameworks

International journal of quantum chemistry, 2016-08, Vol.116 (15), p.1153-1159

2016

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Effect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation

International journal of quantum chemistry, 2013-05, Vol.113 (9), p.1316-1324

2013

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Theoretical study of metal-free organic dyes based on different configurations for efficient dye-sensitized solar cells

International journal of quantum chemistry, 2016-12, Vol.116 (23), p.1796-1801

2016

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A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

International journal of quantum chemistry, 2014-08, Vol.114 (15), p.1019-1029

2014

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Electronic structure and coordination chemistry of phenanthridine ligand in first-row transition metal complexes: A DFT study

International journal of quantum chemistry, 2013-04, Vol.113 (7), p.985-996

2013

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A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters

International journal of quantum chemistry, 2013-08, Vol.113 (15), p.1940-1948

2013

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Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation

International journal of quantum chemistry, 2013-02, Vol.113 (3), p.277-285

Hoggan, Philip E.

2013

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Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

International journal of quantum chemistry, 2015-12, Vol.115 (24), p.1718-1725

2015

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Computational modeling of wet TiO2 (001) anatase surfaces functionalized by transition metal doping

International journal of quantum chemistry, 2012-12, Vol.112 (24), p.3867-3873

2012

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A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

Transition metal mediated [11C]carbonylation reactions: recent advances and applications

Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins

Electronic and magnetic properties of all 3d transition-metal-doped ZnO monolayers

Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals

Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)

Structural, electronic, and magnetic properties of 3d transition metal doped GaN nanosheet: A first-principles study

Control of a photoswitching chelator by metal ions: DFT, NBO, and QTAIM analysis

Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands

Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins

Nature of closed- and open-shell interactions between noble metals and rare gas atoms

An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)2CN]−: A theoretical study of halogen bonds in conducting or magnetic molecular materials

Predicting the electronic and optical properties of IB metals doped monoclinic BiVO4: First principle calculations

Application of Si-doped graphene as a metal-free catalyst for decomposition of formic acid: A theoretical study

Systematic dependence of transition-metal coordination energies on density-functional parametrizations

Thermodynamics of the oxygen evolution electrocatalysis in a functionalized UiO-66 metal-organic frameworks

Effect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation

Theoretical study of metal-free organic dyes based on different configurations for efficient dye-sensitized solar cells

A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

Electronic structure and coordination chemistry of phenanthridine ligand in first-row transition metal complexes: A DFT study

A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters

Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation

Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

Computational modeling of wet TiO2 (001) anatase surfaces functionalized by transition metal doping

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