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Ideas of relativistic quantum chemistry

Molecular physics, 2010-10, Vol.108 (13), p.1679-1706

Liu, Wenjian

2010

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Variational quantum approaches for computing vibrational energies of polyatomic molecules

Molecular physics, 2008-08, Vol.106 (16-18), p.2145-2182

2008

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Quantitative quantum chemistry

Molecular physics, 2008-08, Vol.106 (16-18), p.2107-2143

2008

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Random phase approximation correlation energies with exact Kohn-Sham exchange

Molecular physics, 2010-02, Vol.108 (3-4), p.359-372

2010

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Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

Molecular physics, 2008-08, Vol.106 (16-18), p.2077-2091

2008

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Fast Hartree-Fock theory using local density fitting approximations

Molecular physics, 2004-11, Vol.102 (21-22), p.2311-2321

2004

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Experimental and density functional studies on 4-(4-cyanobenzylideneamino)antipyrine

Molecular physics, 2009-02, Vol.107 (3), p.223-235

2009

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Europium probe for estimation of site symmetry in glass films, glasses and crystals

Molecular physics, 2004-06, Vol.102 (11-12), p.1319-1330

2004

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Modification of single molecule fluorescence close to a nanostructure: radiation pattern, spontaneous emission and quenching

Molecular physics, 2008-04, Vol.106 (7), p.893-908

2008

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Ab initio potential energy curve for the helium atom pair and thermophysical properties of the dilute helium gas. II. Thermophysical standard values for low-density helium

Molecular physics, 2007-12, Vol.105 (23-24), p.3035-3049

2007

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Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

Molecular physics, 2007-08, Vol.105 (15-16), p.2049-2071

2007

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Violations of N-representability from spin-unrestricted orbitals in Møller-Plesset perturbation theory and related double-hybrid density functional theory

Molecular physics, 2009-04, Vol.107 (8-12), p.1223-1232

2009

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Phase diagram of hard colloidal platelets: a theoretical account

Molecular physics, 2009-10, Vol.107 (20), p.2111-2118

2009

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Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator

Molecular physics, 2006-07, Vol.104 (13-14), p.2225-2240

2006

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Information-theoretic measures for Morse and Pöschl-Teller potentials

Molecular physics, 2006-02, Vol.104 (4), p.613-622

2006

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Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory

Molecular physics, 2005-08, Vol.103 (15-16), p.2277-2298

2005

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Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory

Molecular physics, 2007-01, Vol.105 (1), p.101-109

2007

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Van der Waals interactions studied by density functional theory

Molecular physics, 2005-03, Vol.103 (6-8), p.1151-1164

2005

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Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections

Molecular physics, 2009-02, Vol.107 (3), p.213-222

2009

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Photoelectron angular distributions from rotationally state-selected NH3(B1E′′): dependence on ion rotational state and polarization geometry

Molecular physics, 2010-10, Vol.108 (7-9), p.1045-1054

2010

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A quantum model of restricted vibrational energy flow on the way to the transition state in unimolecular reactions

Molecular physics, 2008-02, Vol.106 (2-4), p.433-442

2008

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Dissociating N2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

Molecular physics, 2009-03, Vol.107 (2), p.143-155

2009

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The polarisation of two-photon excited fluorescence in rotating molecules

Molecular physics, 2010-10, Vol.108 (7-9), p.813-825

2010

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The concept of regularized diabatic states for a general conical intersection

Molecular physics, 2006-03, Vol.104 (5-7), p.1069-1079

2006

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Quantum Monte Carlo study of the transcorrelated method for correlation factors

Molecular physics, 2010-02, Vol.108 (3-4), p.425-431

2010

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Ideas of relativistic quantum chemistry

Variational quantum approaches for computing vibrational energies of polyatomic molecules

Quantitative quantum chemistry

Random phase approximation correlation energies with exact Kohn-Sham exchange

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

Fast Hartree-Fock theory using local density fitting approximations

Experimental and density functional studies on 4-(4-cyanobenzylideneamino)antipyrine

Europium probe for estimation of site symmetry in glass films, glasses and crystals

Modification of single molecule fluorescence close to a nanostructure: radiation pattern, spontaneous emission and quenching

Ab initio potential energy curve for the helium atom pair and thermophysical properties of the dilute helium gas. II. Thermophysical standard values for low-density helium

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

Violations of N-representability from spin-unrestricted orbitals in Møller-Plesset perturbation theory and related double-hybrid density functional theory

Phase diagram of hard colloidal platelets: a theoretical account

Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator

Information-theoretic measures for Morse and Pöschl-Teller potentials

Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory

Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory

Van der Waals interactions studied by density functional theory

Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections

Photoelectron angular distributions from rotationally state-selected NH3(B1E′′): dependence on ion rotational state and polarization geometry

A quantum model of restricted vibrational energy flow on the way to the transition state in unimolecular reactions

Dissociating N2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

The polarisation of two-photon excited fluorescence in rotating molecules

The concept of regularized diabatic states for a general conical intersection

Quantum Monte Carlo study of the transcorrelated method for correlation factors

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