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Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth

Science (American Association for the Advancement of Science), 2018-09, Vol.361 (6406), p.997-1000

2018

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Visible Light Sensitized CO2 Activation by the Tetraaza [CoIIN4H(MeCN)]2+ Complex Investigated by FT-IR Spectroscopy and DFT Calculations

Journal of physical chemistry. C, 2015-02, Vol.119 (9), p.4645-4654

2015

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Non-iterative local second order Møller–Plesset theory

Chemical physics letters, 1998-01, Vol.283 (1), p.102-108

1998

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Hexane Cracking on ZSM‑5 and Faujasite Zeolites: a QM/MM/QCT Study

Journal of physical chemistry. C, 2015-12, Vol.119 (52), p.28836-28853

2015

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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

Chemical reviews, 2005-11, Vol.105 (11), p.4009-4037

2005

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Higher order singular value decomposition in quantum chemistry

Molecular physics, 2010-10, Vol.108 (19-20), p.2759-2773

2010

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Modeling base voltammetry and CO electrooxidation at the Pt(111)-electrolyte interface: Monte Carlo simulations including anion adsorption

Physical chemistry chemical physics : PCCP, 2002-05, Vol.4 (12), p.2660-2666

2002

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Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

The Journal of chemical physics, 1999-11, Vol.111 (19), p.8904-8912

1999

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Steric Modulations in the Reversible Dimerizations of Phenalenyl Radicals via Unusually Weak Carbon-Centered π- and σ-Bonds

Journal of organic chemistry, 2006-01, Vol.71 (2), p.520-526

2006

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Characterizing unpaired electrons from the one-particle density matrix

Chemical physics letters, 2003-04, Vol.372 (3), p.508-511

Head-Gordon, Martin

2003

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Time-dependent density functional theory within the Tamm–Dancoff approximation

Chemical physics letters, 1999-12, Vol.314 (3), p.291-299

1999

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Computational studies of molecular hydrogen binding affinities : The role of dispersion forces, electrostatics, and orbital interactions

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (12), p.1357-1370

2006

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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2943-2946

2003

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Simulated Quantum Computation of Molecular Energies

Science (American Association for the Advancement of Science), 2005-09, Vol.309 (5741), p.1704-1707

2005

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Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants

Biochemical Society transactions, 2005-08, Vol.33 (Pt 4), p.858-862

2005

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A tensor formulation of many-electron theory in a nonorthogonal single-particle basis

The Journal of chemical physics, 1998-01, Vol.108 (2), p.616-625

1998

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Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group

The Journal of chemical physics, 2002-03, Vol.116 (11), p.4462-4476

2002

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The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

The Journal of chemical physics, 2003-03, Vol.118 (11), p.4807-4818

2003

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Two-body coupled cluster expansions

The Journal of chemical physics, 2001-09, Vol.115 (11), p.5033-5040

2001

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Connections between coupled cluster and generalized valence bond theories

The Journal of chemical physics, 2001-11, Vol.115 (17), p.7814-7821

2001

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Mulliken–Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical

Chemical physics, 2006-05, Vol.324 (1), p.117-128

2006

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Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

The Journal of chemical physics, 2004-11, Vol.121 (20), p.9793-9802

2004

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Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character

Chemical physics letters, 1999-03, Vol.302 (5), p.375-382

1999

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Origin of Substituent Effects in the Absorption Spectra of Peroxy Radicals: Time Dependent Density Functional Theory Calculations

Journal of the American Chemical Society, 2001-11, Vol.123 (47), p.11686-11694

2001

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Self-interaction error of local density functionals for alkali–halide dissociation

Chemical physics letters, 2006-04, Vol.422 (1), p.230-233

2006

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Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth

Visible Light Sensitized CO2 Activation by the Tetraaza [CoIIN4H(MeCN)]2+ Complex Investigated by FT-IR Spectroscopy and DFT Calculations

Non-iterative local second order Møller–Plesset theory

Hexane Cracking on ZSM‑5 and Faujasite Zeolites: a QM/MM/QCT Study

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

Higher order singular value decomposition in quantum chemistry

Modeling base voltammetry and CO electrooxidation at the Pt(111)-electrolyte interface: Monte Carlo simulations including anion adsorption

Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

Steric Modulations in the Reversible Dimerizations of Phenalenyl Radicals via Unusually Weak Carbon-Centered π- and σ-Bonds

Characterizing unpaired electrons from the one-particle density matrix

Time-dependent density functional theory within the Tamm–Dancoff approximation

Computational studies of molecular hydrogen binding affinities : The role of dispersion forces, electrostatics, and orbital interactions

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

Simulated Quantum Computation of Molecular Energies

Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants

A tensor formulation of many-electron theory in a nonorthogonal single-particle basis

Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

Two-body coupled cluster expansions

Connections between coupled cluster and generalized valence bond theories

Mulliken–Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character

Origin of Substituent Effects in the Absorption Spectra of Peroxy Radicals: Time Dependent Density Functional Theory Calculations

Self-interaction error of local density functionals for alkali–halide dissociation

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