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Hydrogen Storage in Magnesium Clusters: Quantum Chemical Study

Journal of the American Chemical Society, 2005-11, Vol.127 (47), p.16675-16680

2005

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N-Acetylmethionine and Biotin as Photocleavable Protective Groups for Ruthenium Polypyridyl Complexes

Chemistry : a European journal, 2011-08, Vol.17 (36), p.9924-9929

2011

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SYNOPSIS: SYNthesize and OPtimize System in Silico

Journal of medicinal chemistry, 2003-06, Vol.46 (13), p.2765-2773

2003

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The Electronic Structure of Inorganic Benzenes: Valence Bond and Ring-Current Descriptions

Inorganic chemistry, 2005-07, Vol.44 (15), p.5266-5272

2005

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Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion

The Journal of chemical physics, 2010-01, Vol.132 (3), p.034504-034504-9

2010

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A quadratically convergent VBSCF method

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054105-054105

2013

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The GAMESS-UK electronic structure package: algorithms, developments and applications

Molecular physics, 2005-03, Vol.103 (6-8), p.719-747

2005

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Generation of Kekulé valence structures and the corresponding valence bond wave function

Journal of computational chemistry, 2011-03, Vol.32 (4), p.696-708

2011

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Stability and Aromaticity of the Cyclopenta-Fused Pyrene Congeners

Journal of the American Chemical Society, 2002-03, Vol.124 (10), p.2363-2370

2002

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Resonance and Aromaticity: An Ab Initio Valence Bond Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (19), p.4778-4788

2012

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Spin Coupling and Resonance

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.13197-13202

2008

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Trends in Cyclopentadienyl−Main-Group-Metal Bonding

Organometallics, 2003-04, Vol.22 (8), p.1562-1576

2003

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On the UV spectrum of cross-conjugated 2,3-diphenyl-1,3-butadiene

Chemical physics letters, 2012-03, Vol.528, p.29-33

2012

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State of the Art in Counterpoise Theory

Chemical reviews, 1994-11, Vol.94 (7), p.1873-1885

1994

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Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement

Dalton transactions : an international journal of inorganic chemistry, 2013-02, Vol.42 (8), p.2973-2984

2013

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On the umbrella model for supported vanadium oxide catalysts

Journal of catalysis, 2006-04, Vol.239 (1), p.34-41

2006

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A Unified Orbital Model of Delocalised and Localised Currents in Monocycles, from Annulenes to Azabora-heterocycles

Chemistry : a European journal, 2005-02, Vol.11 (4), p.1257-1266

2005

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Magnetic Properties and Aromaticity of o-, m-, and p-Benzyne

Chemistry : a European journal, 2002-08, Vol.8 (15), p.3402-3410

2002

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Ab initio calculation of the NH(3sigma-)-NH(3sigma-) interaction potentials in the quintet, triplet, and singlet states

The Journal of chemical physics, 2005-11, Vol.123 (18), p.184302-184302

2005

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SO2-binding properties of cationic η6,η1-NCN-pincer arene ruthenium platinum complexes: spectroscopic and theoretical studies

Dalton transactions : an international journal of inorganic chemistry, 2011-03, Vol.40 (11), p.2542-2548

2011

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Aromaticity of Pyrene and Its Cyclopentafused CongenersResonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekulé Resonance Structures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-04, Vol.105 (15), p.3838-3845

2001

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Bonding in B2 and B2+: Insights from full configuration interaction and valence bond studies

Computational and theoretical chemistry, 2017-09, Vol.1116, p.92-95

2017

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Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts

Physical chemistry chemical physics : PCCP, 2004-01, Vol.6 (2), p.289-294

2004

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Determining the Structure of Silica-Supported Monomeric Vanadium Oxide Catalysts Based on Synthesis Method and Spectral Data from Theoretical Calculations

Journal of physical chemistry. C, 2007-05, Vol.111 (19), p.7071-7077

2007

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On the Structure of Cross-Conjugated 2,3-Diphenylbutadiene

European Journal of Organic Chemistry, 2007-10, Vol.2007 (28), p.4746-4751

2007

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Hydrogen Storage in Magnesium Clusters: Quantum Chemical Study

N-Acetylmethionine and Biotin as Photocleavable Protective Groups for Ruthenium Polypyridyl Complexes

SYNOPSIS: SYNthesize and OPtimize System in Silico

The Electronic Structure of Inorganic Benzenes: Valence Bond and Ring-Current Descriptions

Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion

A quadratically convergent VBSCF method

The GAMESS-UK electronic structure package: algorithms, developments and applications

Generation of Kekulé valence structures and the corresponding valence bond wave function

Stability and Aromaticity of the Cyclopenta-Fused Pyrene Congeners

Resonance and Aromaticity: An Ab Initio Valence Bond Approach

Spin Coupling and Resonance

Trends in Cyclopentadienyl−Main-Group-Metal Bonding

On the UV spectrum of cross-conjugated 2,3-diphenyl-1,3-butadiene

State of the Art in Counterpoise Theory

Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement

On the umbrella model for supported vanadium oxide catalysts

A Unified Orbital Model of Delocalised and Localised Currents in Monocycles, from Annulenes to Azabora-heterocycles

Magnetic Properties and Aromaticity of o-, m-, and p-Benzyne

Ab initio calculation of the NH(3sigma-)-NH(3sigma-) interaction potentials in the quintet, triplet, and singlet states

SO2-binding properties of cationic η6,η1-NCN-pincer arene ruthenium platinum complexes: spectroscopic and theoretical studies

Aromaticity of Pyrene and Its Cyclopentafused CongenersResonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekulé Resonance Structures

Bonding in B2 and B2+: Insights from full configuration interaction and valence bond studies

Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts

Determining the Structure of Silica-Supported Monomeric Vanadium Oxide Catalysts Based on Synthesis Method and Spectral Data from Theoretical Calculations

On the Structure of Cross-Conjugated 2,3-Diphenylbutadiene

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