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Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

The journal of physical chemistry. B, 2005-04, Vol.109 (16), p.7614-7616

2005

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Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer

The Journal of chemical physics, 2006-02, Vol.124 (7), p.74505-74505

2006

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Influence of Conformational Dynamics on the Exciton States of DNA Oligomers

The journal of physical chemistry. B, 2003-12, Vol.107 (48), p.13512-13522

2003

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Competition between local conformational preferences and secondary structures in gas-phase model tripeptides as revealed by laser spectroscopy and theoretical chemistry

Physical chemistry chemical physics : PCCP, 2004-05, Vol.6 (10), p.2700-2709

2004

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Gas phase formation of a 3(10)-helix in a three-residue peptide chain: role of side chain-backbone interactions as evidenced by IR-UV double resonance experiments

Journal of the American Chemical Society, 2005-08, Vol.127 (34), p.11900-11901

2005

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Intrinsic Folding of Small Peptide Chains: Spectroscopic Evidence for the Formation of β-Turns in the Gas Phase

Journal of the American Chemical Society, 2005-01, Vol.127 (2), p.707-712

2005

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Gas-phase models of γ turns: Effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry

The Journal of chemical physics, 2005-08, Vol.123 (8), p.084301-084301-11

2005

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Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-04, Vol.110 (14), p.4759-4771

2006

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Secondary structures of short peptide chains in the gas phase: double resonance spectroscopy of protected dipeptides

The Journal of chemical physics, 2005-02, Vol.122 (5), p.54317-54317

2005

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Spectroscopic Evidence for Gas-Phase Formation of Successive β-Turns in a Three-Residue Peptide Chain

Journal of the American Chemical Society, 2005-02, Vol.127 (5), p.1388-1389

2005

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Accurate static electric dipole polarizability calculations of +3 charged lanthanide ions

Chemical physics, 2005-04, Vol.311 (1), p.169-176

2005

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The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-06, Vol.109 (24), p.5281-5288

2005

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Modeling of Uranyl Cation−Water Clusters

The journal of physical chemistry. B, 2003-04, Vol.107 (13), p.3051-3060

2003

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Ultrasoft pseudopotentials for lanthanide solvation complexes: core or valence character of the 4f electrons

The Journal of chemical physics, 2006-04, Vol.124 (16), p.164103-164103

2006

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New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: From ab initio to molecular dynamics

Journal of computational chemistry, 2006-05, Vol.27 (7), p.837-856

2006

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Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH2 by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-06, Vol.109 (24), p.5289-5302

2005

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Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?

Journal of computational chemistry, 2002-07, Vol.23 (10), p.1013-1030

2002

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Secondary structures of Val-Phe and Val-Tyr(Me) peptide chains in the gas phase: effect of the nature of the protecting groups

Molecular physics, 2005-06, Vol.103 (11-12), p.1579-1587

2005

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Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes

Theoretical chemistry accounts, 2000-07, Vol.104 (3-4), p.280-283

2000

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Collision-Induced Dissociation by Helium: A Piecewise Construction of the Cross Section

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-03, Vol.106 (9), p.1714-1726

2002

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Influence of conformational dynamics on the exciton states of DNA oligomers

The journal of physical chemistry. B, 2003, Vol.107, p.13512-13522

2003

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Lanthanide and alkaline-earth complexes of EDTA in water: a molecular dynamics study of structures and binding selectivities

Perkin 2 : an international journal of physical organic chemistry, 2000 (4), p.705-714

2000

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Complexation of lanthanum(III) nitrate by N, N′, N, N′-tetraethylmalonamide : Crystal structure of three polymorphic forms

Polyhedron, 1999-01, Vol.18 (27), p.3599-3603

1999

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Infrared absorption spectra of polymers from classical molecular simulation

Macromolecular symposia., 1997-07, Vol.119 (1), p.157-164

1997

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Bis[2-(2-ethoxyethyl)-N,N,N',N'-tetraethylmalondiamide-O1,O3]tris(nitrato-O,O')lanthanum(III)

Acta crystallographica. Section C, Crystal structure communications, 1999-09, Vol.55 (9), p.1434-1436

1999

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Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer

Influence of Conformational Dynamics on the Exciton States of DNA Oligomers

Competition between local conformational preferences and secondary structures in gas-phase model tripeptides as revealed by laser spectroscopy and theoretical chemistry

Gas phase formation of a 3(10)-helix in a three-residue peptide chain: role of side chain-backbone interactions as evidenced by IR-UV double resonance experiments

Intrinsic Folding of Small Peptide Chains: Spectroscopic Evidence for the Formation of β-Turns in the Gas Phase

Gas-phase models of γ turns: Effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry

Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series

Secondary structures of short peptide chains in the gas phase: double resonance spectroscopy of protected dipeptides

Spectroscopic Evidence for Gas-Phase Formation of Successive β-Turns in a Three-Residue Peptide Chain

Accurate static electric dipole polarizability calculations of +3 charged lanthanide ions

The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins

Modeling of Uranyl Cation−Water Clusters

Ultrasoft pseudopotentials for lanthanide solvation complexes: core or valence character of the 4f electrons

New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: From ab initio to molecular dynamics

Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH2 by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data

Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?

Secondary structures of Val-Phe and Val-Tyr(Me) peptide chains in the gas phase: effect of the nature of the protecting groups

Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes

Collision-Induced Dissociation by Helium: A Piecewise Construction of the Cross Section

Influence of conformational dynamics on the exciton states of DNA oligomers

Lanthanide and alkaline-earth complexes of EDTA in water: a molecular dynamics study of structures and binding selectivities

Complexation of lanthanum(III) nitrate by N, N′, N, N′-tetraethylmalonamide : Crystal structure of three polymorphic forms

Infrared absorption spectra of polymers from classical molecular simulation

Bis[2-(2-ethoxyethyl)-N,N,N',N'-tetraethylmalondiamide-O1,O3]tris(nitrato-O,O')lanthanum(III)

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