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Progress and Challenges in the Calculation of Electronic Excited States

Chemphyschem, 2012-01, Vol.13 (1), p.28-51

2012

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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.153-168

2011

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Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments: On the Role of Counterion Quenching

Journal of the American Chemical Society, 2009-04, Vol.131 (14), p.5172-5186

2009

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Adenine and 2-Aminopurine: Paradigms of Modern Theoretical Photochemistry

Proceedings of the National Academy of Sciences - PNAS, 2006-06, Vol.103 (23), p.8691-8696

2006

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A Three-State Model for the Photophysics of Adenine

Chemistry : a European journal, 2006-08, Vol.12 (25), p.6559-6571

2006

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A Three-State Model for the Photophysics of Guanine

Journal of the American Chemical Society, 2008-02, Vol.130 (8), p.2473-2484

2008

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Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct

The journal of physical chemistry. B, 2013-02, Vol.117 (7), p.1999-2004

2013

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Ultrafast Internal Conversion of Excited Cytosine via the Lowest ππ Electronic Singlet State

Journal of the American Chemical Society, 2003-07, Vol.125 (27), p.8108-8109

2003

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The Role of Adenine Excimers in the Photophysics of Oligonucleotides

Journal of the American Chemical Society, 2009-04, Vol.131 (12), p.4368-4377

2009

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Ab initio determination of the ionization potentials of DNA and RNA nucleobases

The Journal of chemical physics, 2006-08, Vol.125 (8), p.084302-084302-7

2006

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Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases

The journal of physical chemistry. B, 2006-12, Vol.110 (51), p.26471-26476

2006

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Ab initio determination of the electron affinities of DNA and RNA nucleobases

The Journal of chemical physics, 2008-09, Vol.129 (9), p.095104-095104

2008

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2MOLCAS as a development platform for quantum chemistry software

International journal of quantum chemistry, 2004, Vol.100 (4), p.626-635

2004

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Singlet−Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

Journal of chemical theory and computation, 2010-07, Vol.6 (7), p.2103-2114

2010

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Excited states of the water molecule: analysis of the valence and Rydberg character

The Journal of chemical physics, 2008-03, Vol.128 (10), p.104305-104305

2008

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Intramolecular charge transfer and dual fluorescence of 4-(dimethylamino)benzonitrile: ultrafast branching followed by a two-fold decay mechanism

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (33), p.15182-15188

2011

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Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers

Journal of the American Chemical Society, 2008-08, Vol.130 (32), p.10768-10779

2008

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Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.481-496

2013

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Distinct Photophysics of the Isomers of B18H22 Explained

Inorganic chemistry, 2012-02, Vol.51 (3), p.1471-1479

2012

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Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the Triplet State

The journal of physical chemistry letters, 2010-07, Vol.1 (14), p.2072-2076

2010

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Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.747-754

2010

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On the Intrinsic Population of the Lowest Triplet State of Thymine

The journal of physical chemistry. B, 2007-10, Vol.111 (41), p.11880-11883

2007

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On the Deactivation Mechanisms of Adenine–Thymine Base Pair

The journal of physical chemistry. B, 2012-04, Vol.116 (13), p.4089-4097

2012

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Nonadiabatic orientation, toroidal current, and induced magnetic field in BeO molecules

The Journal of chemical physics, 2008-10, Vol.129 (16), p.164303-164303

2008

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Quantum simulations of toroidal electric ring currents and magnetic fields in linear molecules induced by circularly polarized laser pulses

Chemical physics, 2008-05, Vol.347 (1), p.263-271

2008

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Progress and Challenges in the Calculation of Electronic Excited States

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments: On the Role of Counterion Quenching

Adenine and 2-Aminopurine: Paradigms of Modern Theoretical Photochemistry

A Three-State Model for the Photophysics of Adenine

A Three-State Model for the Photophysics of Guanine

Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct

Ultrafast Internal Conversion of Excited Cytosine via the Lowest ππ Electronic Singlet State

The Role of Adenine Excimers in the Photophysics of Oligonucleotides

Ab initio determination of the ionization potentials of DNA and RNA nucleobases

Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases

Ab initio determination of the electron affinities of DNA and RNA nucleobases

2MOLCAS as a development platform for quantum chemistry software

Singlet−Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

Excited states of the water molecule: analysis of the valence and Rydberg character

Intramolecular charge transfer and dual fluorescence of 4-(dimethylamino)benzonitrile: ultrafast branching followed by a two-fold decay mechanism

Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers

Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism

Distinct Photophysics of the Isomers of B18H22 Explained

Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the Triplet State

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

On the Intrinsic Population of the Lowest Triplet State of Thymine

On the Deactivation Mechanisms of Adenine–Thymine Base Pair

Nonadiabatic orientation, toroidal current, and induced magnetic field in BeO molecules

Quantum simulations of toroidal electric ring currents and magnetic fields in linear molecules induced by circularly polarized laser pulses

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