Works matching IS 14394235 AND DT 2005 AND VI 6 AND IP 9

Results: 55

Preview: ChemPhysChem 9/2005.

Published in:: ChemPhysChem, 2005, v. 6, n. 9, p. 1954, doi. 10.1002/cphc.200590022
Publication type:: Article

Graphical Abstract: ChemPhysChem 9/2005.

Published in:: ChemPhysChem, 2005, v. 6, n. 9, p. 1685, doi. 10.1002/cphc.200590021
Publication type:: Article

Cover Picture: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology (ChemPhysChem 9/2005).

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1669, doi. 10.1002/cphc.200590020

By:

Wanda Andreoni;
Dominik Marx;
Michiel Sprik

Publication type:

Article

A Tribute to Michele Parrinello: Publications in Peer-Reviewed Journals Including Review Articles (1971–2004).

Published in:: ChemPhysChem, 2005, v. 6, n. 9, p. 1677, doi. 10.1002/cphc.200500442
Publication type:: Article

Editorial: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1671, doi. 10.1002/cphc.200500427

By:

Wanda Andreoni;
Dominik Marx;
Michiel Sprik

Publication type:

Article

Magnetism: Molecules to Materials V. Edited by Joel S. Miller and Marc Drillon.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1949, doi. 10.1002/cphc.200500245

By:

Arnout Ceulemans

Publication type:

Article

Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1934, doi. 10.1002/cphc.200500133

By:

Eva Zurek;
Ove Jepsen;
Ole Krogh Andersen

Publication type:

Article

Efficient Evaluation of Nonlocal Pseudopotentials via Euler Exponential Spline Interpolation.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1827, doi. 10.1002/cphc.200500123

By:

Hee-Seung Lee;
Mark E. Tuckerman;
Glenn J. Martyna

Publication type:

Article

Phase Stability and Broken-Symmetry Transition of Elemental Lithium up to 140 GPa.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1703, doi. 10.1002/cphc.200500117

By:

Roger Rousseau;
Kentaro Uehara;
Dennis D. Klug;
John S. Tse

Publication type:

Article

Charge and Spin Correlations of a One-Dimensional Electron Gas on the Continuum.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1902, doi. 10.1002/cphc.200500093

By:

Michele Casula;
Gaetano Senatore

Publication type:

Article

Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1706, doi. 10.1002/cphc.200500075

By:

Joachim Sauer;
Jens Döbler

Publication type:

Article

Solvent and Protein Effects on the Structure and Dynamics of the Rhodopsin Chromophore.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1836, doi. 10.1002/cphc.200500066

By:

Ute F. Röhrig;
Leonardo Guidoni;
Ursula Rothlisberger

Publication type:

Article

Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1795, doi. 10.1002/cphc.200500064

By:

Carlo A. Pignedoli;
Alessandro Curioni;
Wanda Andreoni

Publication type:

Article

The Electron Capture Detector and the Study of Reactions with Thermal Electrons.By E. C. M. Chen and E. S. D. Chen.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1949, doi. 10.1002/cphc.200500061

By:

Minh Tho Nguyen

Publication type:

Article

Car–Parrinello Molecular Dynamics on Massively Parallel Computers.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1788, doi. 10.1002/cphc.200500059

By:

Jürg Hutter;
Alessandro Curioni

Publication type:

Article

Vibrational Properties of DsRed Model Chromophores.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1786, doi. 10.1002/cphc.200400665

By:

Valentina Tozzini;
Paolo Giannozzi

Publication type:

Article

Nonlinear Dynamics and Surface Diffusion of Diatomic Molecules.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1749, doi. 10.1002/cphc.200500048

By:

Claudio Fusco;
Annalisa Fasolino

Publication type:

Article

Solute–Solvent Charge Transfer in Aqueous Solution.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1715, doi. 10.1002/cphc.200500039

By:

Matteo Dal Peraro;
Simone Raugei;
Paolo Carloni;
Michael L. Klein

Publication type:

Article

On the Position of the Highest Occupied Molecular Orbital in Aqueous Solutions of Simple Ions.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1805, doi. 10.1002/cphc.200500006

By:

Patricia Hunt;
Michiel Sprik

Publication type:

Article

Quantum Diffusion of Hydrogen and Isotopes in Metals.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1711, doi. 10.1002/cphc.200400638

By:

Matthew Dyer;
Changjun Zhang;
Ali Alavi

Publication type:

Article

A First-Principles Molecular Dynamics Study of Calcium in Water.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1745, doi. 10.1002/cphc.200500053

By:

Felice C. Lightstone;
Eric Schwegler;
Markus Allesch;
François Gygi;
Giulia Galli

Publication type:

Article

Computer Simulation of Quantum Melting in Hydrogen Clusters.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1884, doi. 10.1002/cphc.200400657

By:

Stefano Baroni;
Saverio Moroni

Publication type:

Article

Quantum Collision Current in Electronic Circuits.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1727, doi. 10.1002/cphc.200400642

By:

R. Gebauer;
S. Piccinin;
R. Car

Publication type:

Article

Orbital Magnetization in Extended Systems.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1815, doi. 10.1002/cphc.200400641

By:

R. Resta;
Davide Ceresoli;
T. Thonhauser;
David Vanderbilt

Publication type:

Article

Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1809, doi. 10.1002/cphc.200400669

By:

Giovanni Ciccotti;
Raymond Kapral;
Eric Vanden-Eijnden

Publication type:

Article

Structure, Protonation State and Dynamics of Catalase Compound II.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1820, doi. 10.1002/cphc.200400633

By:

Carme Rovira

Publication type:

Article

Virtual-Move Parallel Tempering.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1779, doi. 10.1002/cphc.200400629

By:

Ivan Coluzza;
Daan Frenkel

Publication type:

Article

Dimerization of CO2 at High Pressure and Temperature.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1752, doi. 10.1002/cphc.200400618

By:

Francesco Tassone;
Guido L. Chiarotti;
Roger Rousseau;
Sandro Scandolo;
Erio Tosatti

Publication type:

Article

An Effective Pseudopotential for Modeling Gold Surface Slabs for Ab Initio Simulations.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1756, doi. 10.1002/cphc.200400615

By:

Roger Rousseau;
Riccardo Mazzarello;
Sandro Scandolo

Publication type:

Article

Density of Configurational States from First-Principles Calculations: The Phase Diagram of Al–Na Surface Alloys.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1923, doi. 10.1002/cphc.200400612

By:

Mikael Borg;
Catherine Stampfl;
Anders Mikkelsen;
Johan Gustafson;
Edvin Lundgren;
Matthias Scheffler;
Jesper N. Andersen

Publication type:

Article

Decoupling of Self-Diffusion and Structural Relaxation during a Fragile-to-Strong Crossover in a Kinetically Constrained Lattice Gas.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1783, doi. 10.1002/cphc.200400610

By:

Albert C. Pan;
Juan P. Garrahan;
David Chandler

Publication type:

Article

An Isothermal–Isobaric Langevin Thermostat for Simulating Nanoparticles under Pressure: Application to Au Clusters.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1848, doi. 10.1002/cphc.200400607

By:

Jorge Kohanoff;
Alfredo Caro;
Michael W. Finnis

Publication type:

Article

Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1853, doi. 10.1002/cphc.200400602

By:

Jingzhi Pu;
Jiali Gao;
Donald G. Truhlar

Publication type:

Article

Dual-Scale Modeling of Benzene Adsorption onto Ni(111) and Au(111) Surfaces in Explicit Water.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1866, doi. 10.1002/cphc.200400591

By:

Pim Schravendijk;
Nico van der Vegt;
Luigi Delle Site;
Kurt Kremer

Publication type:

Article

Polyamorphism in Silicon Nanocrystals under Pressure.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1765, doi. 10.1002/cphc.200400589

By:

Carla Molteni;
Roman Martoňák

Publication type:

Article

Car–Parrinello Molecular Dynamics Study of DCl Hydrate CrystalsDCl: (D2O)n crystals with n=1–3.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1879

By:

Atte Sillanpää;
Kari Laasonen

Publication type:

Article

Computational Methods in Coupled Electron–Ion Monte Carlo Simulations.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1872, doi. 10.1002/cphc.200400587

By:

Carlo Pierleoni;
David M. Ceperley

Publication type:

Article

A Novel Quantum/Classical Hybrid Simulation Technique.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1731, doi. 10.1002/cphc.200400585

By:

Mike C. Payne;
Gábor Csányi;
Tristan Albaret;
Alessandro De Vita

Publication type:

Article

Unusual Temperature Effects in Propene Polymerization Using Stereorigid Zirconocene Catalysts.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1929, doi. 10.1002/cphc.200400581

By:

Vidar R. Jensen;
Martin Graf;
Walter Thiel

Publication type:

Article

Isobaric–Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1894, doi. 10.1002/cphc.200400580

By:

Matthew J. McGrath;
J. Ilja Siepmann;
I-Feng W. Kuo;
Christopher J. Mundy;
Joost VandeVondele;
Jürg Hutter;
Fawzi Mohamed;
Matthias Krack

Publication type:

Article

Excited-State Dynamics and Coupled Proton–Electron Transfer of GuanineFrom the Gas Phase via Microsolvation to Aqueous Solution.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1734, doi. 10.1002/cphc.200400578

By:

Holger Langer;
Nikos L. Doltsinis;
Dominik Marx

Publication type:

Article

Car–Parrinello Molecular Dynamics Study of a Blue-Shifted Intermolecular Weak-Hydrogen-Bond System.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1719, doi. 10.1002/cphc.200400577

By:

Pawel Rodziewicz;
Sonia M. Melikova;
Konstantin S. Rutkowski;
Francesco Buda

Publication type:

Article

Electron Tunneling through Molecular Media: A Density Functional Study of Au/Dithiol/Au Systems.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1906, doi. 10.1002/cphc.200400576

By:

Qiang Sun;
Annabella Selloni;
Giacinto Scoles

Publication type:

Article

Density and Temperature Dependence of Proton Diffusion in Water: A First-Principles Molecular Dynamics Study.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1775, doi. 10.1002/cphc.200400572

By:

Mauro Boero;
Tamio Ikeshoji;
Kiyoyuki Terakura

Publication type:

Article

O2 and Vacancy Diffusion on Rutile(110): Pathways and Electronic Properties.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1911, doi. 10.1002/cphc.200400570

By:

Antonio Tilocca;
Annabella Selloni

Publication type:

Article

Re-entrant Melting in the Gaussian-Core Model: The Entropy Imprint.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1768, doi. 10.1002/cphc.200400565

By:

Paolo V. Giaquinta;
Franz Saija

Publication type:

Article

Intermolecular Electronic Excitation Transfer in a Confined Space: A First-Principles Study.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1917, doi. 10.1002/cphc.200400561

By:

Ettore Fois;
Aldo Gamba;
Cinzia Medici;
Gloria Tabacchi

Publication type:

Article

Hydrophobic–Hydrophilic Interactions of Water with Alkanethiolate Chains from First-Principles Calculations.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1889, doi. 10.1002/cphc.200400543

By:

Pier Luigi Silvestrelli;
Francesco Ancilotto;
Flavio Toigo;
Carlo Sbraccia;
Takashi Ikeda;
Mauro Boero

Publication type:

Article

Amine Hydration: A United-Atom Force-Field Solution.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1800, doi. 10.1002/cphc.200400542

By:

Chris Oostenbrink;
Daniel Juchli;
Wilfred F. van Gunsteren

Publication type:

Article

The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1738, doi. 10.1002/cphc.200400533

By:

Magali Benoit;
Dominik Marx

Publication type:

Article