Peter E. Blochl : rechercher sur Z-Library

Journal:

Blöchl, Peter, Parrinello, M.

Année:

1994

Langue:

english

Fichier:

PDF, 781 KB

english, 1994

Adiabaticity in first-principles molecular dynamics

Journal:

Senn, Hans Martin, Blöchl, Peter E., Togni, Antonio

Année:

1992

Langue:

english

Fichier:

PDF, 209 KB

english, 1992

Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

Journal:

Lambrecht, Walter R. L., Christensen, Niels E., Blöchl, Peter

Année:

2000

Langue:

english

Fichier:

PDF, 264 KB

english, 2000

in the fluorite and adamantane structures

Journal:

Bernd Ensing, Francesco Buda, Peter Blöchl, Evert J. Baerends

Année:

1987

Langue:

english

Fichier:

PDF, 618 KB

english, 1987

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

Journal:

Angewandte Chemie

Année:

2001

Langue:

english

Fichier:

PDF, 77 KB

english, 2001

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

Bernd Ensing, Francesco Buda, Peter Blöchl, Evert J. Baerends

Journal:

Angewandte Chemie International Edition

Année:

2001

Langue:

english

Fichier:

PDF, 78 KB

english, 2001

Hypothetische Kohlenstoffmodifikationen mit Zeolith-analogen Strukturen

Prof. Dr. Reinhard Nesper, Dr. Karlheinz Vogel, Dr. Peter E. Blöchl

Journal:

Angewandte Chemie

Année:

1993

Langue:

german

Fichier:

PDF, 981 KB

german, 1993

Struktur und Dynamik von Methanol in einem Zeolithen

Ernst Nusterer, Dr. Peter E. Blöchl, Prof. Dr. Karlheinz Schwarz

Journal:

Angewandte Chemie

Année:

1996

Langue:

german

Fichier:

PDF, 510 KB

german, 1996

Hypothetical Carbon Modifications Derived from Zeolite Frameworks

Prof. Dr. Reinhard Nesper, Dr. Karlheinz Vogel, Dr. Peter E. Blöchl

Journal:

Angewandte Chemie International Edition

Année:

1993

Langue:

english

Fichier:

PDF, 1023 KB

english, 1993

Structure and Dynamics of Methanol in a Zeolite

Ernst Nusterer, Dr. Peter E. Blöchl, Prof. Dr. Karlheinz Schwarz

Journal:

Angewandte Chemie International Edition

Année:

1996

Langue:

english

Fichier:

PDF, 779 KB

english, 1996

ChemInform Abstract: Molecular Reaction Modeling from ab initio Molecular Dynamics

Peter E. Blochl, Hans Martin Senn, Antonio Togni

Journal:

ChemInform

Année:

1999

Fichier:

PDF, 24 KB

1999

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

Johannes Kästner, Peter E. Blöchl

Journal:

ChemPhysChem

Année:

2005

Langue:

english

Fichier:

PDF, 117 KB

english, 2005

First-principles molecular dynamics study of small molecules in zeolites

Karlheinz Schwarz, Ernst Nusterer, Peter E Blöchl

Journal:

Catalysis Today

Année:

1999

Langue:

english

Fichier:

PDF, 118 KB

english, 1999

Aspects of defects in silica related to dielectric breakdown of gate oxides in MOSFETs

Peter E Blöchl, James H Stathis

Journal:

Physica B: Condensed Matter

Année:

1999

Langue:

english

Fichier:

PDF, 104 KB

english, 1999

Molecular design of interfaces based on density-functional simulations

Peter E. Blöchl, C. J. Först, C. R. Ashman, K. Schwarz, A. Reyes Huamantinco

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Année:

2006

Langue:

english

Fichier:

PDF, 64 KB

english, 2006

Projector augmented wave method:ab initiomolecular dynamics with full wave functions

Peter E. Blöchl, Clemens J. Först, Johannes Schimpl

Journal:

Bulletin of Materials Science

Année:

2003

Langue:

english

Fichier:

PDF, 170 KB

english, 2003

The interface between silicon and a high-k oxide

Först, Clemens J., Ashman, Christopher R., Schwarz, Karlheinz, Blöchl, Peter E.

Journal:

Nature

Année:

2004

Langue:

english

Fichier:

PDF, 240 KB

english, 2004

Method to include explicit correlations into density-functional calculations based on density-matrix functional theory

Blöchl, Peter, Walther, Christian, Pruschke, Thomas

Journal:

Advanced Functional Materials

Année:

2011

Langue:

english

Fichier:

PDF, 443 KB

english, 2011

In Situ Electrochemical Electron Microscopy Study of Oxygen Evolution Activity of Doped Manganite Perovskites

Stephanie Raabe, Daniel Mierwaldt, Jim Ciston, Matthé Uijttewaal, Helge Stein, Jörg Hoffmann, Yimei Zhu, Peter Blöchl, Christian Jooss

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.86 MB

english, 2012

Heteroepitaxial growth of high-k gate oxides on silicon: insights from first-principles calculations on Zr on Si(0 0 1)

Clemens J Först, Peter E Blöchl, Karlheinz Schwarz

Journal:

Computational Materials Science

Année:

2003

Langue:

english

Fichier:

PDF, 2.04 MB

english, 2003

A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution

Ensing, Bernd, Buda, Francesco, Blöchl, Peter E., Baerends, Evert Jan

Journal:

Physical Chemistry Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 388 KB

english, 2002

A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis

Woo, Tom K., Margl, Peter M., Blöchl, Peter E., Ziegler, Tom

Journal:

Journal of Physical Chemistry B

Année:

1997

Langue:

english

Fichier:

PDF, 224 KB

english, 1997

Electric-field-gradient calculations using the projector augmented wave method

Petrilli, Helena M., Blöchl, Peter E., Blaha, Peter, Schwarz, Karlheinz

Journal:

Année:

1998

Langue:

english

Fichier:

PDF, 152 KB

english, 1998

First-principles calculations of self-diffusion constants in silicon

Blöchl, Peter E., Smargiassi, Enrico, Car, R., Laks, D. B., Andreoni, W., Pantelides, S. T.

Journal:

Année:

1993

Langue:

english

Fichier:

PDF, 181 KB

english, 1993

Second-generation wave-function thermostat for ab initio molecular dynamics

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 106 KB

english, 2002

First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen

Journal:

Blöchl, Peter E., Pruschke, Thomas, Potthoff, Michael

Année:

2000

Langue:

english

Fichier:

PDF, 440 KB

english, 2000

Density-matrix functionals from Green's functions

Journal:

Schimpl, Johannes, Petrilli, Helena M., Blöchl, Peter E.

Année:

2013

Langue:

english

Fichier:

PDF, 193 KB

english, 2013

Nitrogen Binding to the FeMo-Cofactor of Nitrogenase

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 117 KB

english, 2003

Generalized separable potentials for electronic-structure calculations

Journal:

Journal of Physical Chemistry A

Année:

1990

Langue:

english

Fichier:

PDF, 153 KB

english, 1990

Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains

Woo, Tom K., Margl, Peter, Blöchl, Peter E., Ziegler, Tom

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 182 KB

english, 2002

Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH 2 NH)TiR + . 1. Resting States and Chain Propagation

Woo, Tom K., Margl, Peter M., Lohrenz, John C. W., Blöchl, Peter E., Ziegler, Tom

Journal:

Blöchl, Peter E., Togni, Antonio

Année:

1996

Langue:

english

Fichier:

PDF, 608 KB

english, 1996

First-Principles Investigation of Enantioselective Catalysis: Asymmetric Allylic Amination with Pd Complexes Bearing P,N-Ligands

Journal:

Organometallics

Année:

1996

Langue:

english

Fichier:

PDF, 421 KB

english, 1996

Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst: Static and Dynamic Quantum Mechanics/Molecular Mechanics Study

Woo, Tom K., Blöchl, Peter E., Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Année:

2000

Langue:

english

Fichier:

PDF, 144 KB

english, 2000

Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory

Kästner, Johannes, Blöchl, Peter E.

Journal:

Woo, Tom K., Margl, Peter M., Ziegler, Tom, Blöchl, Peter E.

Année:

2007

Langue:

english

Fichier:

PDF, 641 KB

english, 2007

Static and ab Initio Molecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH 2 NH)Ti-R + . 2. Chain Termination and Long Chain Branching

Journal:

Organometallics

Année:

1997

Langue:

english

Fichier:

PDF, 475 KB

english, 1997

Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics

Margl, Peter M., Woo, Tom K., Blöchl, Peter E., Ziegler, Tom

Journal:

Margl, Peter, Ziegler, Tom, Blöchl, Peter E.

Année:

1998

Langue:

english

Fichier:

PDF, 74 KB

english, 1998

Migratory CO Insertion and Aldehyde Formation in Carbonylation of Methane by the Rh(PH 3 ) 2 Cl Catalyst. A Dynamical Density Functional Study

Journal:

Margl, Peter, Lohrenz, John C. W., Ziegler, Tom, Blöchl, Peter E.

Année:

1996

Langue:

english

Fichier:

PDF, 331 KB

english, 1996

A Dynamical Density Functional Study on the Reaction of Ethylene with Cp 2 Zr(C 2 H 5 ) +

Journal:

Kästner, Johannes, Blöchl, Peter E.

Année:

1996

Langue:

english

Fichier:

PDF, 346 KB

english, 1996

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

Journal:

Inorganic Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 390 KB

english, 2005

First-principles calculations of diffusion coefficients: Hydrogen in silicon

Blöchl, Peter E., Van de Walle, C. G., Pantelides, S. T.

Journal:

Blöchl, Peter E., Stathis, James H.

Année:

1990

Langue:

english

Fichier:

PDF, 689 KB

english, 1990

Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica

Journal:

Först, Clemens J., Schwarz, Karlheinz, Blöchl, Peter E.

Année:

1999

Langue:

english

Fichier:

PDF, 116 KB

english, 1999

and Si(001)

Journal:

Ashman, Christopher R., Först, Clemens J., Schwarz, Karlheinz, Blöchl, Peter E.

Année:

2005

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2005

First-principles calculations of strontium on Si(001)

Journal:

Ashman, Christopher R., Först, Clemens J., Schwarz, Karlheinz, Blöchl, Peter E.

Année:

2004

Langue:

english

Fichier:

PDF, 963 KB

english, 2004

Chemistry of La on the Si(001) surface from first principles

Journal:

Kamil, Ebad, Schade, Robert, Pruschke, Thomas, Blöchl, Peter E.

Année:

2004

Langue:

english

Fichier:

PDF, 765 KB

english, 2004

Reduced density-matrix functionals applied to the Hubbard dimer

Journal:

Basu, Debanjan, Blöchl, Peter E.

Année:

2016

Langue:

english

Fichier:

PDF, 724 KB

english, 2016

Beam matching: A method to study phonon transport through interfaces and multilayer structures

Journal:

physica status solidi (a)

Année:

2016

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2016

Evolution of Hot Polaron States with a Nanosecond Lifetime in a Manganite Perovskite

Raiser, Dirk, Mildner, Stephanie, Ifland, Benedikt, Sotoudeh, Mohsen, Blöchl, Peter, Techert, Simone, Jooss, Christian

Journal:

Advanced Energy Materials

Année:

2017

Langue:

english

Fichier:

PDF, 2.78 MB

english, 2017

Electronic structure of

Sotoudeh, Mohsen, Rajpurohit, Sangeeta, Blöchl, Peter, Mierwaldt, Daniel, Norpoth, Jonas, Roddatis, Vladimir, Mildner, Stephanie, Kressdorf, Birte, Ifland, Benedikt, Jooss, Christian

Journal:

Schade, Robert, Kamil, Ebad, Blöchl, Peter

Année:

2017

Langue:

english

Fichier:

PDF, 4.99 MB

english, 2017

Reduced density-matrix functionals from many-particle theory

Journal:

The European Physical Journal Special Topics

Année:

2017

Langue:

english

Fichier:

PDF, 343 KB

english, 2017

Relaxation of photoexcitations in polaron-induced magnetic microstructures

Köhler, Thomas, Rajpurohit, Sangeeta, Schumann, Ole, Paeckel, Sebastian, Biebl, Fabian R. A., Sotoudeh, Mohsen, Kramer, Stephan C., Blöchl, Peter E., Kehrein, Stefan, Manmana, Salvatore R.

Journal: