UB Paderborn / Katalog / Suche / in CDI

Adsorption of atomic hydrogen as driving vector for solid-gas processes on ices

Monthly notices of the Royal Astronomical Society, 2023-01, Vol.518 (3), p.3820-3826

2023

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Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory

Journal of the American Chemical Society, 2010-09, Vol.132 (34), p.11860-11863

2010

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Search for hydrogen-helium molecular species in space

Astronomy and astrophysics (Berlin), 2017-11, Vol.607, p.A61

2017

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First Solvation Shell of the Cu(II) Aqua Ion: Evidence for Fivefold Coordination

Science (American Association for the Advancement of Science), 2001-02, Vol.291 (5505), p.856-859

2001

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Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (42), p.7818-7825

1997

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Understanding Selectivity of Hard and Soft Metal Cations within Biological Systems Using the Subvalence Concept. 1. Application to Blood Coagulation: Direct Cation−Protein Electronic Effects versus Indirect Interactions through Water Networks

Journal of chemical theory and computation, 2010-04, Vol.6 (4), p.1048-1063

2010

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Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

International journal of quantum chemistry, 2008, Vol.108 (11), p.1905-1912

2008

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Importance of backdonation in [ M - ( CO ) ] p + complexes isoelectronic to [ Au - ( CO ) ]

The Journal of chemical physics, 2010-09, Vol.133 (12), p.124310-124310-6

2010

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Lead Substitution in Synaptotagmin: A Case Study

The journal of physical chemistry. B, 2010-03, Vol.114 (11), p.4005-4009

2010

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Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks

Journal of chemical theory and computation, 2010-03, Vol.6 (4), p.1048-1063

2010

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Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

Interdisciplinary sciences : computational life sciences, 2010-03, Vol.2 (1), p.3-11

2010

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Competitive coordination between lead and oligoelements with respect to some therapeutic heavy-metal chelators

International journal of quantum chemistry, 2008, Vol.108 (11), p.1888-1897

2008

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Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

AIP conference proceedings, 2009, Vol.1102, p.185-192

2009

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Erratum: "Importance of BackDonation in [M-(CO)] p+ complexes isoelectronic to [Au-(CO)] + " [J. Chem. Phys. 133, 124310 (2010)]

The Journal of chemical physics, 2010-12, Vol.133 (21), p.219901-219901-1

2010

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A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Journal of computational chemistry, 2005-07, Vol.26 (10), p.1052-1062

2005

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Second-order perturbation theory using correlated orbitals. II. A coupled MCSCF perturbation strategy for electronic spectra and its applications to ethylene, formaldehyde and vinylidene

Chemical physics, 1996-05, Vol.205 (3), p.323-349

1996

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Trends in ns2np0 [M(CO)]q+ complexes: From germanium to element 114 (Uuq)

Chemical physics letters, 2009-02, Vol.469 (1-3), p.38-42

2009

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Enforcing hemidirectionality in Pb(II) complexes: The importance of anionic ligands

Chemical physics letters, 2011-06, Vol.510 (1-3), p.27-30

2011

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How to optimize a CH cleavage with a mononuclear copper-dioxygen adduct?

International journal of quantum chemistry, 2008, Vol.108 (11), p.1898-1904

2008

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Rapid synthesis of quinoline-4-carboxylic acid derivatives from arylimines and 2-substituted acrylates or acrylamides under indium(III) chloride and microwave activations. Scope and limitations of the reaction

Organic & biomolecular chemistry, 2005-10, Vol.3 (20), p.3794-3804

2005

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Interstellar Silicon−Nitrogen Chemistry. 4. Which Reaction Paths to HSiN and HNSi? An Extensive ab Initio Investigation with Crucial Consequences for Molecular Astrophysics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-01, Vol.101 (3), p.299-309

1997

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Beyond holo/hemidirectionality in Pb(II) complexes: Can the valence lone pair be bisdirected?

Chemical physics letters, 2009-08, Vol.478 (1), p.17-19

2009

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Interstellar silicon–nitrogen chemistry. III. The spectral signatures of the H2SiN+ molecular ion

The Journal of chemical physics, 1996-02, Vol.104 (5), p.1979-1988

1996

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What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?

International journal of quantum chemistry, 2008, Vol.108 (11), p.1951-1969

2008

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Multinuclear NMR Study of the Aggregates between Methyllithium and Lithium Bromide in Toluene

Organometallics, 2003-09, Vol.22 (20), p.4090-4097

2003

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Adsorption of atomic hydrogen as driving vector for solid-gas processes on ices

Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory

Search for hydrogen-helium molecular species in space

First Solvation Shell of the Cu(II) Aqua Ion: Evidence for Fivefold Coordination

Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

Understanding Selectivity of Hard and Soft Metal Cations within Biological Systems Using the Subvalence Concept. 1. Application to Blood Coagulation: Direct Cation−Protein Electronic Effects versus Indirect Interactions through Water Networks

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

Importance of backdonation in [ M - ( CO ) ] p + complexes isoelectronic to [ Au - ( CO ) ]

Lead Substitution in Synaptotagmin: A Case Study

Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks

Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

Competitive coordination between lead and oligoelements with respect to some therapeutic heavy-metal chelators

Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

Erratum: "Importance of BackDonation in [M-(CO)] p+ complexes isoelectronic to [Au-(CO)] + " [J. Chem. Phys. 133, 124310 (2010)]

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Second-order perturbation theory using correlated orbitals. II. A coupled MCSCF perturbation strategy for electronic spectra and its applications to ethylene, formaldehyde and vinylidene

Trends in ns2np0 [M(CO)]q+ complexes: From germanium to element 114 (Uuq)

Enforcing hemidirectionality in Pb(II) complexes: The importance of anionic ligands

How to optimize a CH cleavage with a mononuclear copper-dioxygen adduct?

Rapid synthesis of quinoline-4-carboxylic acid derivatives from arylimines and 2-substituted acrylates or acrylamides under indium(III) chloride and microwave activations. Scope and limitations of the reaction

Interstellar Silicon−Nitrogen Chemistry. 4. Which Reaction Paths to HSiN and HNSi? An Extensive ab Initio Investigation with Crucial Consequences for Molecular Astrophysics

Beyond holo/hemidirectionality in Pb(II) complexes: Can the valence lone pair be bisdirected?

Interstellar silicon–nitrogen chemistry. III. The spectral signatures of the H2SiN+ molecular ion

What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?

Multinuclear NMR Study of the Aggregates between Methyllithium and Lithium Bromide in Toluene

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