Peter E Blöchl: search on Z-Library

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1

Improved tetrahedron method for Brillouin-zone integrations

Blöchl, Peter E.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 781 KB

english, 1994

2

Adiabaticity in first-principles molecular dynamics

Blöchl, Peter, Parrinello, M.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 209 KB

english, 1992

3

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

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

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 264 KB

english, 2000

4

in the fluorite and adamantane structures

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

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 618 KB

english, 1987

5

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

Year:

2001

Language:

english

File:

PDF, 77 KB

english, 2001

6

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

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

7

Hypothetische Kohlenstoffmodifikationen mit Zeolith-analogen Strukturen

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

Journal:

Angewandte Chemie

Year:

1993

Language:

german

File:

PDF, 981 KB

german, 1993

8

Struktur und Dynamik von Methanol in einem Zeolithen

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

Journal:

Angewandte Chemie

Year:

1996

Language:

german

File:

PDF, 510 KB

german, 1996

9

Hypothetical Carbon Modifications Derived from Zeolite Frameworks

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

Journal:

Angewandte Chemie International Edition

Year:

1993

Language:

english

File:

PDF, 1023 KB

english, 1993

10

Structure and Dynamics of Methanol in a Zeolite

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

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 779 KB

english, 1996

11

ChemInform Abstract: Molecular Reaction Modeling from ab initio Molecular Dynamics

Peter E. Blochl, Hans Martin Senn, Antonio Togni

Journal:

Year:

1999

File:

PDF, 24 KB

1999

12

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

Johannes Kästner, Peter E. Blöchl

Journal:

Year:

2005

Language:

english

File:

PDF, 117 KB

english, 2005

13

First-principles molecular dynamics study of small molecules in zeolites

Karlheinz Schwarz, Ernst Nusterer, Peter E Blöchl

Journal:

Catalysis Today

Year:

1999

Language:

english

File:

PDF, 118 KB

english, 1999

14

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

Year:

1999

Language:

english

File:

PDF, 104 KB

english, 1999

15

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

Year:

2006

Language:

english

File:

PDF, 64 KB

english, 2006

16

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

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

Journal:

Bulletin of Materials Science

Year:

2003

Language:

english

File:

PDF, 170 KB

english, 2003

17

The interface between silicon and a high-k oxide

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

Journal:

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

18

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

Blöchl, Peter, Walther, Christian, Pruschke, Thomas

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 443 KB

english, 2011

19

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:

Advanced Functional Materials

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

20

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

Year:

2003

Language:

english

File:

PDF, 2.04 MB

english, 2003

21

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

Year:

2002

Language:

english

File:

PDF, 388 KB

english, 2002

22

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

Year:

1997

Language:

english

File:

PDF, 224 KB

english, 1997

23

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

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

Journal:

Physical Review B

Year:

1998

Language:

english

File:

PDF, 152 KB

english, 1998

24

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:

Physical Review Letters

Year:

1993

Language:

english

File:

PDF, 181 KB

english, 1993

25

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

Blöchl, Peter E.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 106 KB

english, 2002

26

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

Blöchl, Peter E.

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 440 KB

english, 2000

27

Density-matrix functionals from Green's functions

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

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 193 KB

english, 2013

28

Nitrogen Binding to the FeMo-Cofactor of Nitrogenase

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

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

29

Generalized separable potentials for electronic-structure calculations

Blöchl, Peter E.

Journal:

Physical Review B

Year:

1990

Language:

english

File:

PDF, 153 KB

english, 1990

30

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:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 182 KB

english, 2002

31

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:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 608 KB

english, 1996

32

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

Blöchl, Peter E., Togni, Antonio

Journal:

Organometallics

Year:

1996

Language:

english

File:

PDF, 421 KB

english, 1996

33

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

Year:

2000

Language:

english

File:

PDF, 144 KB

english, 2000

34

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

Kästner, Johannes, Blöchl, Peter E.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 641 KB

english, 2007

35

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

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

Journal:

Organometallics

Year:

1997

Language:

english

File:

PDF, 475 KB

english, 1997

36

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:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 74 KB

english, 1998

37

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

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

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 331 KB

english, 1996

38

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

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

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 346 KB

english, 1996

39

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

Kästner, Johannes, Blöchl, Peter E.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 390 KB

english, 2005

40

First-principles calculations of diffusion coefficients: Hydrogen in silicon

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

Journal:

Physical Review Letters

Year:

1990

Language:

english

File:

PDF, 689 KB

english, 1990

41

Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica

Blöchl, Peter E., Stathis, James H.

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 116 KB

english, 1999

42

and Si(001)

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

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 1.43 MB

english, 2005

43

First-principles calculations of strontium on Si(001)

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

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 963 KB

english, 2004

44

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

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

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 765 KB

english, 2004

45

Reduced density-matrix functionals applied to the Hubbard dimer

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

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 724 KB

english, 2016

46

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

Basu, Debanjan, Blöchl, Peter E.

Journal:

physica status solidi (a)

Year:

2016

Language:

english

File:

PDF, 1.06 MB

english, 2016

47

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

Year:

2017

Language:

english

File:

PDF, 2.78 MB

english, 2017

48

Electronic structure of

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

Journal:

Physical Review B

Year:

2017

Language:

english

File:

PDF, 4.99 MB

english, 2017

49

Reduced density-matrix functionals from many-particle theory

Schade, Robert, Kamil, Ebad, Blöchl, Peter

Journal:

The European Physical Journal Special Topics

Year:

2017

Language:

english

File:

PDF, 343 KB

english, 2017

50

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:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.57 MB

english, 2018

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