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Isomer‐Dependent Escape Rate of Xenon from a Water‐Soluble Cryptophane Cage Studied by Ab Initio Molecular Dynamics

Chemphyschem, 2024-01, Vol.25 (2), p.e202300509-n/a

2024

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Simultaneously measuring the dichroism and the dielectric response of an azobenzene-doped organic glass former

Review of scientific instruments, 2023-12, Vol.94 (12)

2023

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Free ion yield of trimethyl bismuth used as sensitive medium for high-energy photon detection

Journal of instrumentation, 2018-11, Vol.13 (11), p.P11004-P11004

2018

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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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Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

Chemical physics letters, 2013-03, Vol.563, p.25-29

2013

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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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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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Ionization parameters of Trimethylbismuth for high-energy photon detection

Nuclear instruments & methods in physics research. Section A, Accelerators, spectrometers, detectors and associated equipment, 2020-04, Vol.958, p.162646, Article 162646

2020

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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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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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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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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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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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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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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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A Predicted Organometallic Series Following a 32-Electron Principle: An@C28 (An = Th, Pa+, U2+, Pu4+)

Journal of the American Chemical Society, 2009-01, Vol.131 (1), p.238-243

2009

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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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Large Shape Staggering in Neutron-Deficient Bi Isotopes

Physical review letters, 2021-11, Vol.127 (19), p.192501-192501, Article 192501

2021

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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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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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Theoretical Investigation of Small Alkali Cation−Molecule Clusters: A Model Potential Approach

The journal of physical chemistry. B, 2004-01, Vol.108 (4), p.1497-1506

2004

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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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Triaquabis(nitrato-O,O')(2,2':6',2''-terpyridine-κ3N)gadolinium(III) nitrate

Acta crystallographica. Section C, Crystal structure communications, 1999-03, Vol.55 (3), p.368-370

1999

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Isomer‐Dependent Escape Rate of Xenon from a Water‐Soluble Cryptophane Cage Studied by Ab Initio Molecular Dynamics

Simultaneously measuring the dichroism and the dielectric response of an azobenzene-doped organic glass former

Free ion yield of trimethyl bismuth used as sensitive medium for high-energy photon detection

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

Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series

Modeling of Uranyl Cation−Water Clusters

Ionization parameters of Trimethylbismuth for high-energy photon detection

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

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

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

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

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

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

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

A Predicted Organometallic Series Following a 32-Electron Principle: An@C28 (An = Th, Pa+, U2+, Pu4+)

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

Large Shape Staggering in Neutron-Deficient Bi Isotopes

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

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

Theoretical Investigation of Small Alkali Cation−Molecule Clusters: A Model Potential Approach

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

Triaquabis(nitrato-O,O')(2,2':6',2''-terpyridine-κ3N)gadolinium(III) nitrate

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