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Efficient molecular quantum dynamics in coordinate and phase space using pruned bases

The Journal of chemical physics, 2016-11, Vol.145 (20), p.204108-204108

2016

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Photochemical Ring-Opening of Cyclohexadiene: Quantum Wavepacket Dynamics on a Global Ab Initio Potential Energy Surface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-04, Vol.114 (12), p.4036-4044

2010

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Efficient global geometry optimization of clusters: Method, and application to water clusters

The European physical journal. D, Atomic, molecular and optical physics (Print), 2003-06, Vol.24 (1-3), p.57-60

HARTKE, B

2003

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Quantum-mechanical wavepacket propagation in a sparse, adaptive basis of interpolating Gaussians with collocation

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (3), p.463-475

2009

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Structural Transitions in Clusters

Angewandte Chemie (International ed.), 2002-05, Vol.41 (9), p.1468-1487

Hartke, Bernd

2002

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Experimental and theoretical investigation of microsolvation of Na+-ions in the gas phase by high resolution mass spectrometry and global cluster geometry optimization

The Journal of chemical physics, 2002-03, Vol.116 (9), p.3588-3600

2002

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Global Geometry Optimization of Molecular Clusters: TIP4P Water

Zeitschrift für physikalische Chemie (Neue Folge), 2000-01, Vol.214 (9), p.1251

Hartke, B.

2000

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Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster size

Journal of computational chemistry, 1999-12, Vol.20 (16), p.1752-1759

Hartke, Bernd

1999

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Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

Physical chemistry chemical physics : PCCP, 2004-01, Vol.6 (3), p.503-509

2004

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Sensitivity of resonance Raman spectra to changes in the potential: A time-dependent approach

Chemical physics letters, 1989-08, Vol.160 (5), p.538-542

Hartke, B.

1989

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Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces

The Journal of chemical physics, 1999-09, Vol.111 (10), p.4523-4534

1999

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Large amplitude ground state vibrational coherence induced by impulsive absorption in CsI. A computer simulation

Chemical physics letters, 1989-06, Vol.158 (3), p.238-244

1989

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Global geometry optimization of clusters guided by N-dependent model potentials

Chemical physics letters, 1996-08, Vol.258 (1), p.144-148

Hartke, Bernd

1996

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A new proposal for the reason of magic numbers in alkali cation microhydration clusters

Theoretical chemistry accounts, 2005-10, Vol.114 (4-5), p.357-379

2005

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Occurrence of Cruzia tentaculata Larvae in the Land Snail Megalobulimus abbreviatus -Influence of Natural Parasite Load on Snail Physiology

Zoological science, 2023-12, Vol.40 (6), p.475

2023

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Towards protein folding with evolutionary techniques

Journal of computational chemistry, 2005-08, Vol.26 (11), p.1169-1179

2005

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Global geometry optimization of small silicon clusters at the level of density functional theory

Theoretical chemistry accounts, 1998-07, Vol.99 (4), p.241-247

Hartke, Bernd

1998

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Structural information on alkali cation microhydration clusters from infrared spectra

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (22), p.5021-5030

2003

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Mode selective control of unimolecular dissociations: Survey, and model simulations for HDO → H+DO, D+HO

Chemical physics, 1989-12, Vol.139 (1), p.123-146

1989

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Efficient global geometry optimization of clusters

The European physical journal. D, Atomic, molecular, and optical physics, 2003-06, Vol.24 (1-3), p.57-60

Hartke, B.

2003

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Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm

Chemical physics letters, 1995-07, Vol.240 (5), p.560-565

Hartke, Bernd

1995

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Global geometry optimization of clusters using genetic algorithms

Journal of physical chemistry (1952), 1993-09, Vol.97 (39), p.9973-9976

Hartke, Bernd

1993

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Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: a comparative ab initio study

Physical chemistry chemical physics : PCCP, 2005-01, Vol.7 (3), p.493-500

2005

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Links between potential energy structures and quantum cumulative reaction probabilities of double proton transfer reactions

Chemical physics, 2007-09, Vol.338 (2), p.160-167

2007

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Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

Chemical physics letters, 1997-12, Vol.280 (5-6), p.430-438

1997

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Efficient molecular quantum dynamics in coordinate and phase space using pruned bases

Photochemical Ring-Opening of Cyclohexadiene: Quantum Wavepacket Dynamics on a Global Ab Initio Potential Energy Surface

Efficient global geometry optimization of clusters: Method, and application to water clusters

Quantum-mechanical wavepacket propagation in a sparse, adaptive basis of interpolating Gaussians with collocation

Structural Transitions in Clusters

Experimental and theoretical investigation of microsolvation of Na+-ions in the gas phase by high resolution mass spectrometry and global cluster geometry optimization

Global Geometry Optimization of Molecular Clusters: TIP4P Water

Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster size

Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

Sensitivity of resonance Raman spectra to changes in the potential: A time-dependent approach

Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces

Large amplitude ground state vibrational coherence induced by impulsive absorption in CsI. A computer simulation

Global geometry optimization of clusters guided by N-dependent model potentials

A new proposal for the reason of magic numbers in alkali cation microhydration clusters

Occurrence of Cruzia tentaculata Larvae in the Land Snail Megalobulimus abbreviatus -Influence of Natural Parasite Load on Snail Physiology

Towards protein folding with evolutionary techniques

Global geometry optimization of small silicon clusters at the level of density functional theory

Structural information on alkali cation microhydration clusters from infrared spectra

Mode selective control of unimolecular dissociations: Survey, and model simulations for HDO → H+DO, D+HO

Efficient global geometry optimization of clusters

Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm

Global geometry optimization of clusters using genetic algorithms

Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: a comparative ab initio study

Links between potential energy structures and quantum cumulative reaction probabilities of double proton transfer reactions

Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

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