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A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

Science (American Association for the Advancement of Science), 2012-07, Vol.337 (6092), p.327-331

2012

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Accurate calculation and modeling of the adiabatic connection in density functional theory

The Journal of chemical physics, 2010-04, Vol.132 (16), p.164115-164115

2010

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Atoms and molecules in soft confinement potentials

Molecular physics, 2020-10, Vol.118 (19-20)

2020

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Density-functional theory of linear and nonlinear time-dependent molecular properties

The Journal of chemical physics, 2002-12, Vol.117 (21), p.9630-9645

2002

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The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

The Journal of chemical physics, 2009-03, Vol.130 (10), p.104111-104111-22

2009

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Non-perturbative calculation of molecular magnetic properties within current-density functional theory

The Journal of chemical physics, 2014-01, Vol.140 (3), p.034101-034101

2014

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Assessment of a Coulomb-attenuated exchange-correlation energy functional

Physical chemistry chemical physics : PCCP, 2006-02, Vol.8 (5), p.558-562

2006

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Range-dependent adiabatic connections

The Journal of chemical physics, 2010-10, Vol.133 (16), p.164112-164112-14

2010

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Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory

The Journal of chemical physics, 2005-11, Vol.123 (18), p.184108-184108

2005

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Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

The Journal of chemical physics, 2004-03, Vol.120 (11), p.5027-5035

2004

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Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054322-054322-10

2006

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Maps of current density using density-functional methods

The Journal of chemical physics, 2008-08, Vol.129 (7), p.074101-074101-15

2008

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Calculations of two-photon absorption cross sections by means of density-functional theory

Chemical physics letters, 2003-06, Vol.374 (5), p.446-452

2003

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Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

Chemical physics, 2005-04, Vol.311 (1-2), p.187-201

2005

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Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method

The Journal of chemical physics, 2003-07, Vol.119 (4), p.1951-1960

2003

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The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories

The Journal of chemical physics, 2004-07, Vol.121 (1), p.16-27

2004

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A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

Molecular physics, 2005-01, Vol.103 (2-3), p.439-450

2005

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Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems

The Journal of chemical physics, 2004-08, Vol.121 (7), p.2915-2931

2004

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The Calculation of Indirect Nuclear Spin-Spin Coupling Constants in Large Molecules

Chemistry : a European journal, 2004-09, Vol.10 (18), p.4627-4639

2004

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The trust-region self-consistent field method in Kohn-Sham density-functional theory

The Journal of chemical physics, 2005-08, Vol.123 (7), p.074103-074103

2005

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Principles of direct 4-component relativistic SCF: application to caesium auride

Molecular physics, 1997-08, Vol.91 (5), p.937-950

1997

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Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

The Journal of chemical physics, 2005-06, Vol.122 (23), p.234314-234314

2005

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Polarization consistent basis sets. V. The elements Si-Cl

The Journal of chemical physics, 2004-08, Vol.121 (8), p.3463-3470

2004

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First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

Journal of physics. B, Atomic, molecular, and optical physics, 2004-09, Vol.37 (18), p.3753-3763

2004

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Electric and magnetic properties of fullerenes

The Journal of chemical physics, 1998-07, Vol.109 (2), p.572-577

1998

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A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

Accurate calculation and modeling of the adiabatic connection in density functional theory

Atoms and molecules in soft confinement potentials

Density-functional theory of linear and nonlinear time-dependent molecular properties

The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

Non-perturbative calculation of molecular magnetic properties within current-density functional theory

Assessment of a Coulomb-attenuated exchange-correlation energy functional

Range-dependent adiabatic connections

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

Maps of current density using density-functional methods

Calculations of two-photon absorption cross sections by means of density-functional theory

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method

The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems

The Calculation of Indirect Nuclear Spin-Spin Coupling Constants in Large Molecules

The trust-region self-consistent field method in Kohn-Sham density-functional theory

Principles of direct 4-component relativistic SCF: application to caesium auride

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

Polarization consistent basis sets. V. The elements Si-Cl

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

Electric and magnetic properties of fullerenes

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