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Dissipative quantum dynamics using the stochastic surrogate Hamiltonian approach

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134113-134113

2019

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A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)

Journal of physics. Condensed matter, 2007-06, Vol.19 (22), p.226001-226001 (11)

2007

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Effect of Zr Substitution on the Nd-Based Magnets: Theoretical Investigation of (Zr,Nd)(Fe,Ti)12 Compounds

Journal of the Magnetics Society of Japan, 2024/07/01, Vol.48(4), pp.60-74

2024

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Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems β -HgS, HgSe, and HgTe

Physical review. B, Condensed matter, 2002-07, Vol.66 (3), Article 035117

2002

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Determination of atomic structure of the metal-oxide interface: Pd nanodeposits on an FeO(111) film

Physical review letters, 2003-08, Vol.91 (7), p.076102-076102, Article 076102

2003

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Massively parallel Hamiltonian action in pseudospectral algorithms applied to quantum dynamics of laser induced desorption

Chemical physics, 2004-09, Vol.304 (1), p.51-58

2004

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Simulation of laser-induced desorption of NO from NiO(1 0 0)

Chemical physics letters, 2003-07, Vol.376 (3), p.424-431

2003

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CO adsorption and thermal stability of Pd deposited on a thin FeO(1 1 1) film

Surface science, 2005-07, Vol.586 (1), p.174-182

2005

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Interpreting intensities in vibrational sum frequency generation (SFG) spectroscopy: CO adsorption on Pd surfaces

Surface science, 2005-07, Vol.586 (1), p.146-156

2005

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Metabolism of EDTA and its metal chelates by whole cells and cell-free extracts of strain BNC1

Applied microbiology and biotechnology, 1998-02, Vol.49 (2), p.194-201

1998

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Complete analysis of the angular momentum distribution of molecules desorbing from a surface

The Journal of chemical physics, 2003-11, Vol.119 (19), p.10367-10375

2003

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Multi-dimensional mixed quantum?classical description of the laser-induced desorption of molecules

Applied physics. A, Materials science & processing, 2004-01, Vol.78 (2), p.231-238

2004

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Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study

Physical review letters, 1998-06, Vol.80 (23), p.5208-5211

1998

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Promoting O2 activation on noble metal surfaces

Journal of catalysis, 2008-03, Vol.254 (2), p.349-354

2008

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High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation

Computer physics communications, 2002-02, Vol.143 (2), p.162-173

2002

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Lateral velocity distributions in laser-induced desorption of CO from Cr2O3(0001): experiment and theory

Applied physics. A, Materials science & processing, 2004-01, Vol.78 (2), p.223-230

2004

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Ab initio calculation of proton scattering from He(1s2s, 1S): a first-principles wavepacket study beyond the Born-Oppenheimer approximation

Journal of physics. B, Atomic, molecular, and optical physics, 1999-10, Vol.32 (20), p.4931-4946

1999

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Laser-induced desorption of NO from NiO(100): Ab initio calculations of potential surfaces for intermediate excited states

The Journal of chemical physics, 1996-06, Vol.104 (24), p.10030-10040

1996

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Rotational alignment in the photodesorption of CO from Cr2O3(0001): A systematic three-dimensional ab initio study

The Journal of chemical physics, 2002-01, Vol.116 (2), p.762-773

2002

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Prediction of electronic excited states of adsorbates on metal surfaces from first principles

Physical review letters, 2001-06, Vol.86 (26 Pt 1), p.5954-5957

2001

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Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states

Journal of molecular catalysis. A, Chemical, 1997-05, Vol.119 (1), p.155-163

1997

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The role of the initial population of molecular vibrations in surface photochemistry

Chemical physics, 1998-03, Vol.228 (1), p.185-203

1998

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Field electron energy spectroscopy of alumina-supported platinum adatoms

Physica Status Solidi (b), 2005-10, Vol.242 (12), p.2462-2467

2005

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Calculation of thermal effects in the photodesorption of NO from NiO(100): Special issue Dynamics of electron transfer processes at interfaces

Applied physics. A, Materials science & processing, 2007, Vol.88 (3), p.571-577

2007

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Rovibrational preexcitation in the photodesorption of CO from Cr2O3

Chemical physics, 2002-09, Vol.282 (3), p.361-370

2002

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Dissipative quantum dynamics using the stochastic surrogate Hamiltonian approach

A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)

Effect of Zr Substitution on the Nd-Based Magnets: Theoretical Investigation of (Zr,Nd)(Fe,Ti)12 Compounds

Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems β -HgS, HgSe, and HgTe

Determination of atomic structure of the metal-oxide interface: Pd nanodeposits on an FeO(111) film

Massively parallel Hamiltonian action in pseudospectral algorithms applied to quantum dynamics of laser induced desorption

Simulation of laser-induced desorption of NO from NiO(1 0 0)

CO adsorption and thermal stability of Pd deposited on a thin FeO(1 1 1) film

Interpreting intensities in vibrational sum frequency generation (SFG) spectroscopy: CO adsorption on Pd surfaces

Metabolism of EDTA and its metal chelates by whole cells and cell-free extracts of strain BNC1

Complete analysis of the angular momentum distribution of molecules desorbing from a surface

Multi-dimensional mixed quantum?classical description of the laser-induced desorption of molecules

Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study

Promoting O2 activation on noble metal surfaces

High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation

Lateral velocity distributions in laser-induced desorption of CO from Cr2O3(0001): experiment and theory

Ab initio calculation of proton scattering from He(1s2s, 1S): a first-principles wavepacket study beyond the Born-Oppenheimer approximation

Laser-induced desorption of NO from NiO(100): Ab initio calculations of potential surfaces for intermediate excited states

Rotational alignment in the photodesorption of CO from Cr2O3(0001): A systematic three-dimensional ab initio study

Prediction of electronic excited states of adsorbates on metal surfaces from first principles

Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states

The role of the initial population of molecular vibrations in surface photochemistry

Field electron energy spectroscopy of alumina-supported platinum adatoms

Calculation of thermal effects in the photodesorption of NO from NiO(100): Special issue Dynamics of electron transfer processes at interfaces

Rovibrational preexcitation in the photodesorption of CO from Cr2O3

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