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Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

Journal of organic chemistry, 2011-06, Vol.76 (12), p.4818-4830

2011

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Unusual Rearrangements of Radical Cations: The Role of Vibronic Coupling

Chimia, 2016-01, Vol.70 (3), p.164

Bally, Thomas

2016

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Electromers of the benzene dimer radical cation

Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (16), p.10624-10629

2015

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Effect of substituents on the stabilities of multiply-substituted carbon-centered radicals

Organic & biomolecular chemistry, 2011-05, Vol.9 (10), p.3636-3657

2011

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Photolysis of ortho-nitrobenzylic derivatives: the importance of the leaving group

Photochemical & photobiological sciences, 2012-03, Vol.11 (3), p.548-555

2012

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The Pyrolysis of Isoxazole Revisited: A New Primary Product and the Pivotal Role of the Vinylnitrene. A Low-Temperature Matrix Isolation and Computational Study

Journal of the American Chemical Society, 2011-11, Vol.133 (46), p.18911-18923

2011

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Spectroscopic Evidence for a New Type of Bonding between a Thioether Radical Cation and a Phenyl Group

Organic letters, 2013-10, Vol.15 (19), p.4932-4935

2013

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Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (43), p.7923-7925

1997

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Electronic Structure and Absorption Spectra of Biferrocenyl and Bisfulvalenide Diiron Radical Cations: Detection and Assignment of New Low‐Energy Transitions

Chemistry : a European journal, 2009-02, Vol.15 (7), p.1604-1617

2009

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Quadrannulene: A Nonclassical Fullerene Fragment

Angewandte Chemie (International ed.), 2010-01, Vol.49 (2), p.399-402

2010

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Photochemistry of Reactive Intermediates

Chimia, 2007-01, Vol.61 (10), p.645

Bally, Thomas

2007

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Cyclobutadiene: The Antiaromatic Paradigm?

Angewandte Chemie (International ed.), 2006-10, Vol.45 (40), p.6616-6619

Bally, Thomas

2006

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Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Journal of organic chemistry, 2009-06, Vol.74 (11), p.4017-4023

2009

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Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-08, Vol.104 (32), p.7484-7491

2000

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Ultrafast Spectroscopic and Matrix Isolation Studies of p-Biphenylyl, o-Biphenylyl, and 1-Naphthylnitrenium Cations

Journal of the American Chemical Society, 2007-07, Vol.129 (26), p.8380-8388

2007

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Radicals and Radical Ions Derived from Indole, Indole-3-carbinol and Diindolylmethane

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (25), p.6787-6794

2010

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Synthesis and Structure of m-Terphenyl Thio-, Seleno-, and Telluroethers

Journal of organic chemistry, 2010-12, Vol.75 (24), p.8363-8371

2010

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Matrix isolation and computational study of the photochemistry of p-azidoaniline

Physical chemistry chemical physics : PCCP, 2006-02, Vol.8 (6), p.719-727

2006

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Calculations of the Optical Spectra of Hydrocarbon Radical Cations Based on Koopmans' Theorem

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (9), p.1667-1676

2007

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The same but different

Nature chemistry, 2010-03, Vol.2 (3), p.165-166

Bally, Thomas

2010

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Excited-State Dynamics of Organic Radical Ions in Liquids and in Low-Temperature Matrices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-07, Vol.105 (27), p.6594-6601

2001

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The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates

Chimia, 2005-07, Vol.59 (7-8), p.522

Bally, Thomas

2005

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Electromers of the benzene dimer radical cationElectronic supplementary information (ESI) available: Full citation of the Gaussian program.25 Correlation diagrams and corresponding potential surfaces for the interconversion of the two states along the x- and the y-displacement coordinates, respectively (calculated at the B3LYP/6-31G level). Cartesians and total energies of all stationary points located on the B2PLYP-D and the wB97X-D potential energy surface of , and total energies obtained by t

2015-04

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Vibronic spectra of the p-benzoquinone radical anion and cation: a matrix isolation and computational study

Physical chemistry chemical physics : PCCP, 2014-02, Vol.16 (5), p.2011-2019

2014

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Carbocations Generated under Stable Conditions by Ionization of Matrix-Isolated Radicals: The Allyl and Benzyl Cations

Journal of the American Chemical Society, 2013-06, Vol.135 (23), p.8625-8631

2013

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Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

Unusual Rearrangements of Radical Cations: The Role of Vibronic Coupling

Electromers of the benzene dimer radical cation

Effect of substituents on the stabilities of multiply-substituted carbon-centered radicals

Photolysis of ortho-nitrobenzylic derivatives: the importance of the leaving group

The Pyrolysis of Isoxazole Revisited: A New Primary Product and the Pivotal Role of the Vinylnitrene. A Low-Temperature Matrix Isolation and Computational Study

Spectroscopic Evidence for a New Type of Bonding between a Thioether Radical Cation and a Phenyl Group

Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations

Electronic Structure and Absorption Spectra of Biferrocenyl and Bisfulvalenide Diiron Radical Cations: Detection and Assignment of New Low‐Energy Transitions

Quadrannulene: A Nonclassical Fullerene Fragment

Photochemistry of Reactive Intermediates

Cyclobutadiene: The Antiaromatic Paradigm?

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices

Ultrafast Spectroscopic and Matrix Isolation Studies of p-Biphenylyl, o-Biphenylyl, and 1-Naphthylnitrenium Cations

Radicals and Radical Ions Derived from Indole, Indole-3-carbinol and Diindolylmethane

Synthesis and Structure of m-Terphenyl Thio-, Seleno-, and Telluroethers

Matrix isolation and computational study of the photochemistry of p-azidoaniline

Calculations of the Optical Spectra of Hydrocarbon Radical Cations Based on Koopmans' Theorem

The same but different

Excited-State Dynamics of Organic Radical Ions in Liquids and in Low-Temperature Matrices

The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates

Vibronic spectra of the p-benzoquinone radical anion and cation: a matrix isolation and computational study

Carbocations Generated under Stable Conditions by Ionization of Matrix-Isolated Radicals: The Allyl and Benzyl Cations

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