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Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9)

Journal of organic chemistry, 2005-04, Vol.70 (7), p.2509-2521

2005

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Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

Chemistry : a European journal, 2003-03, Vol.9 (6), p.1281-1295

2003

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Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n = 6−9)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-12, Vol.109 (47), p.10629-10632

2005

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Role of Electron Density and Magnetic Couplings on the Nucleus-Independent Chemical Shift (NICS) Profiles of [2.2]Paracyclophane and Related Species

Journal of organic chemistry, 2006-02, Vol.71 (4), p.1700-1702

2006

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Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study

Chemistry : a European journal, 2010-06, Vol.16 (22), p.6693-6703

2010

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Atmospheric Formation of OH Radicals and H2O2 from Alkene Ozonolysis under Humid Conditions

Chemphyschem, 2002-02, Vol.3 (2), p.215-221

2002

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Unimolecular Isomerizations and Oxygen Atom Loss in Formaldehyde and Acetaldehyde Carbonyl Oxides. A Theoretical Investigation

Journal of the American Chemical Society, 1996-05, Vol.118 (19), p.4636-4647

1996

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Theoretical Mechanistic Study of the Oxidative Degradation of Benzene in the Troposphere: Reaction of Benzene−HO Radical Adduct with O2

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1607-1623

2009

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Mechanism of the Hydrogen Transfer from the OH Group to Oxygen-Centered Radicals: Proton-Coupled Electron-Transfer versus Radical Hydrogen Abstraction

Chemistry : a European journal, 2004-07, Vol.10 (14), p.3404-3410

2004

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Studies on the Intramolecular C−H···X (X = O, S) Interactions in (S)-N-Acyl- 4-isopropyl-1,3-thiazolidine-2-thiones and Related 1,3-Oxazolidin-2-ones

Organic letters, 2003-08, Vol.5 (16), p.2809-2812

2003

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Point-Dipole Approximation of the Exciton Coupling Model Versus Type of Bonding and of Excitons in Porphyrin Supramolecular Structures

Chemistry : a European journal, 2001-07, Vol.7 (13), p.2733-2737

2001

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Tropospheric Formation of Hydroxymethyl Hydroperoxide, Formic Acid, H2O2, and OH from Carbonyl Oxide in the Presence of Water Vapor: A Theoretical Study of the Reaction Mechanism

Chemistry : a European journal, 2001-05, Vol.7 (10), p.2227-2235

2001

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The Mechanism of Methoxy Radical Oxidation by O2 in the Gas Phase. Computational Evidence for Direct H Atom Transfer Assisted by an Intermolecular Noncovalent O···O Bonding Interaction

Journal of the American Chemical Society, 1999-02, Vol.121 (6), p.1337-1347

1999

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Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (15), p.3917-3929

2002

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Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9)

Journal of organic chemistry, 2005-05, Vol.70 (11), p.4560-4560

2005

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Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study

Organometallics, 1999-12, Vol.18 (26), p.5584-5593

1999

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Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO2 and H2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-05, Vol.102 (19), p.3398-3406

1998

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The unrestricted natural orbital-complete active space (UNO-CAS) method: an inexpensive alternative to the complete active space-self-consistent-field (CAS-SCF) method

The Journal of chemical physics, 1989-04, Vol.90 (7), p.3637-3646

1989

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Theoretical Mechanistic Study of the Oxidative Degradation of Benzene in the Troposphere: Reaction of Benzene−HO Radical Adduct with O 2

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1607-1623

2009

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2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-methyl (Pbfm) as an Alternative to the Trityl Group for the Side-Chain Protection of Cysteine and Asparagine/Glutamine

European Journal of Organic Chemistry, 2010-07, Vol.2010 (19), p.3631-3640

2010

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The reaction between HO and (H2O)n (n = 1, 3) clusters: reaction mechanisms and tunneling effects

Theoretical chemistry accounts, 2011-03, Vol.128 (4-6), p.579-592

2011

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An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis

The Journal of chemical physics, 2017-10, Vol.147 (15), p.152710-152710

2017

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A theoretical investigation of the thermal ring opening of cyclopropyl radical into allyl radical. Evidence for a highly nonsymmetric transition state

Journal of the American Chemical Society, 1990-03, Vol.112 (6), p.2160-2167

1990

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Use of Onium Salt-Based Coupling Reagents in Peptide Synthesis1

Journal of organic chemistry, 1998-12, Vol.63 (26), p.9678-9683

1998

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An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis

The Journal of chemical physics, 2017-08

2017

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Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9)

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n = 6−9)

Role of Electron Density and Magnetic Couplings on the Nucleus-Independent Chemical Shift (NICS) Profiles of [2.2]Paracyclophane and Related Species

Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study

Atmospheric Formation of OH Radicals and H2O2 from Alkene Ozonolysis under Humid Conditions

Unimolecular Isomerizations and Oxygen Atom Loss in Formaldehyde and Acetaldehyde Carbonyl Oxides. A Theoretical Investigation

Theoretical Mechanistic Study of the Oxidative Degradation of Benzene in the Troposphere: Reaction of Benzene−HO Radical Adduct with O2

Mechanism of the Hydrogen Transfer from the OH Group to Oxygen-Centered Radicals: Proton-Coupled Electron-Transfer versus Radical Hydrogen Abstraction

Studies on the Intramolecular C−H···X (X = O, S) Interactions in (S)-N-Acyl- 4-isopropyl-1,3-thiazolidine-2-thiones and Related 1,3-Oxazolidin-2-ones

Point-Dipole Approximation of the Exciton Coupling Model Versus Type of Bonding and of Excitons in Porphyrin Supramolecular Structures

Tropospheric Formation of Hydroxymethyl Hydroperoxide, Formic Acid, H2O2, and OH from Carbonyl Oxide in the Presence of Water Vapor: A Theoretical Study of the Reaction Mechanism

The Mechanism of Methoxy Radical Oxidation by O2 in the Gas Phase. Computational Evidence for Direct H Atom Transfer Assisted by an Intermolecular Noncovalent O···O Bonding Interaction

Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9)

Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study

Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO2 and H2

The unrestricted natural orbital-complete active space (UNO-CAS) method: an inexpensive alternative to the complete active space-self-consistent-field (CAS-SCF) method

Theoretical Mechanistic Study of the Oxidative Degradation of Benzene in the Troposphere: Reaction of Benzene−HO Radical Adduct with O 2

2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-methyl (Pbfm) as an Alternative to the Trityl Group for the Side-Chain Protection of Cysteine and Asparagine/Glutamine

The reaction between HO and (H2O)n (n = 1, 3) clusters: reaction mechanisms and tunneling effects

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis

A theoretical investigation of the thermal ring opening of cyclopropyl radical into allyl radical. Evidence for a highly nonsymmetric transition state

Use of Onium Salt-Based Coupling Reagents in Peptide Synthesis1

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis

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