Matthias Krack : rechercher sur Z-Library

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1

Probing the Mechanical Properties of Hybrid Inorganic–Organic Frameworks: A Computational and Experimental Study

Monica Kosa, Jin-Chong Tan, Crystal A. Merrill, Matthias Krack, Anthony K. Cheetham, Michele Parrinello

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 606 KB

english, 2010

2

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

Kühne, Thomas D., Krack, Matthias, Mohamed, Fawzi R., Parrinello, Michele

Journal:

Physical Review Letters

Année:

2007

Langue:

english

Fichier:

PDF, 254 KB

english, 2007

3

Approximate molecular electrostatic potentials from semiempirical wavefunctions

Krack, Matthias, K�ster, Andreas M., Jug, Karl

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 604 KB

english, 1997

4

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

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

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 140 KB

english, 2005

5

Cover Picture: Probing the Mechanical Properties of Hybrid Inorganic–Organic Frameworks: A Computational and Experimental Study (ChemPhysChem 11/2010)

Monica Kosa, Jin-Chong Tan, Crystal A. Merrill, Matthias Krack, Anthony K. Cheetham, Michele Parrinello

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2010

6

Doping of silicon clusters

Karl Jug, Matthias Krack, Hans-Jürgen Nolte

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 406 KB

english, 1991

7

Doping of saturated silicon clusters

Matthias Krack, Thomas Bredow, Karl Jug

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 368 KB

english, 1995

8

Reactivity of silicon clusters

Matthias Krack, Karl Jug

Journal:

Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 410 KB

english, 1995

9

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, Jürg Hutter

Journal:

Computer Physics Communications

Année:

2005

Langue:

english

Fichier:

PDF, 474 KB

english, 2005

10

Consistent parametrization of semiempirical MO methods

Karl Jug, Matthias Krack

Journal:

International Journal of Quantum Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 609 KB

english, 1992

11

Stability of medium size silicon clusters

Karl Jug, Matthias Krack

Journal:

Chemical Physics

Année:

1993

Langue:

english

Fichier:

PDF, 868 KB

english, 1993

12

Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles

Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Michiel Sprik, Jürg Hutter, Fawzi Mohamed, Matthias Krack, Michele Parrinello

Journal:

Computer Physics Communications

Année:

2005

Langue:

english

Fichier:

PDF, 136 KB

english, 2005

13

Iohexol contrast medium induces QT prolongation in amiodarone patients

Matthias Goernig, Thomas Kirmeier, Andreas Krack, Christiane S. Hartog, Hans R. Figulla, Uwe Leder

Journal:

British Journal of Clinical Pharmacology

Année:

2004

Langue:

english

Fichier:

PDF, 135 KB

english, 2004

14

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

VandeVondele, Joost, Mohamed, Fawzi, Krack, Matthias, Hutter, Jürg, Sprik, Michiel, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 313 KB

english, 2005

15

Frenkel pair recombinations in UO_{2}: Importance of explicit description of polarizability in core-shell molecular dynamics simulations

Devynck, Fabien, Iannuzzi, Marcella, Krack, Matthias

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 511 KB

english, 2012

16

Treatment with granulocyte colony–stimulating factor for mobilization of bone marrow cells in patients with acute myocardial infarction

Friedhelm Kuethe, Hans R. Figulla, Michael Herzau, Matthias Voth, Michael Fritzenwanger, Thomas Opfermann, Katharina Pachmann, Andreas Krack, Herbert G. Sayer, Dietmar Gottschild, Gerald S. Werner

Journal:

American Heart Journal

Année:

2005

Langue:

english

Fichier:

PDF, 147 KB

english, 2005

17

All-electron ab-initio molecular dynamics

Krack, Matthias, Parrinello, Michele

Journal:

Physical Chemistry Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 161 KB

english, 2000

18

Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics

Hura, Greg, Russo, Daniela, Glaeser, Robert M., Head-Gordon, Teresa, Krack, Matthias, Parrinello, Michele

Journal:

Physical Chemistry Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 910 KB

english, 2003

19

An adaptive numerical integrator for molecular integrals

Krack, Matthias, Köster, Andreas M.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 462 KB

english, 1998

20

Influence of Outer-Shell Metal Ligands on the Structural and Electronic Properties of Horse Liver Alcohol Dehydrogenase Zinc Active Site

Gervasio, Francesco Luigi, Schettino, Vincenzo, Mangani, Stefano, Krack, Matthias, Carloni, Paolo, Parrinello, Michele

Journal:

Journal of Physical Chemistry B

Année:

2003

Langue:

english

Fichier:

PDF, 356 KB

english, 2003

21

Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics

Liu, Limin, Krack, Matthias, Michaelides, Angelos

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 557 KB

english, 2008

22

On the definition of valence of functional groups in molecules

Robert Ponec, Matthias Krack, Karl Jug

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1996

Langue:

english

Fichier:

PDF, 577 KB

english, 1996

23

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

Kühne, Thomas D., Krack, Matthias, Parrinello, Michele

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 872 KB

english, 2009

24

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Kuo, I-Feng W., Mundy, Christopher J., McGrath, Matthew J., Siepmann, J. Ilja, VandeVondele, Joost, Sprik, Michiel, Hutter, Jürg, Chen, Bin, Klein, Michael L., Mohamed, Fawzi, Krack, Matthias, Parrine

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 172 KB

english, 2004

25

Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide

Ngayam-Happy, Raoul, Krack, Matthias

Journal:

Progress in Nuclear Energy

Année:

2014

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2014

26

A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces

Rabone, Jeremy, Krack, Matthias

Journal:

Computational Materials Science

Année:

2013

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2013

27

Modeling the Hydrogen Storage Materials with Exposed M 2+ Coordination Sites

Kosa, Monica, Krack, Matthias, Cheetham, Anthony K., Parrinello, Michele

Journal:

The Journal of Physical Chemistry C

Année:

2008

Langue:

english

Fichier:

PDF, 225 KB

english, 2008

28

Simulating Fluid-Phase Equilibria of Water from First Principles †

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

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 330 KB

english, 2006

29

Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C−C and C−H Reductive Eliminations from Platinum(IV) Complexes

Michel, Carine, Laio, Alessandro, Mohamed, Fawzi, Krack, Matthias, Parrinello, Michele, Milet, Anne

Journal:

Organometallics

Année:

2007

Langue:

english

Fichier:

PDF, 610 KB

english, 2007

30

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

Cucinotta, Clotilde S., Miceli, Giacomo, Raiteri, Paolo, Krack, Matthias, Kühne, Thomas D., Bernasconi, Marco, Parrinello, Michele

Journal:

Physical Review Letters

Année:

2009

Langue:

english

Fichier:

PDF, 478 KB

english, 2009

31

Ab initio x-ray scattering of liquid water

Krack, Matthias, Gambirasio, Alfredo, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 280 KB

english, 2002

32

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

Liu, Li-Min, Krack, Matthias, Michaelides, Angelos

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.81 MB

english, 2009

33

Atomistic Simulation of Nuclear Fuels

Krack, Matthias

Journal:

MRS Proceedings

Année:

2012

Langue:

english

Fichier:

PDF, 551 KB

english, 2012

34

Pyrite in contact with supercritical water: the desolation of steam

Stirling, András, Rozgonyi, Tamás, Krack, Matthias, Bernasconi, Marco

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2015

35

CO 2 Capture and Conversion on Rutile TiO 2 (110) in the Water Environment: Insight by First-Principles Calculations

Yin, Wen-Jin, Krack, Matthias, Wen, Bo, Ma, Shang-Yi, Liu, Li-Min

Journal:

The Journal of Physical Chemistry Letters

Année:

2015

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2015

36

On the ground state electronic structure of uranium dioxide

Krack, Matthias

Journal:

Physica Scripta

Année:

2015

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2015

37

Prebiotic NH 3 Formation: Insights from Simulations

Stirling, András, Rozgonyi, Tamás, Krack, Matthias, Bernasconi, Marco

Journal:

Inorganic Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 1.77 MB

english, 2016

38

Effects of stoichiometry on the defect clustering in uranium dioxide

Ngayam-Happy, Raoul, Krack, Matthias, Pautz, Andreas

Journal:

Journal of Physics Condensed Matter

Année:

2015

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2015

39

The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface

Yin, Wen-Jin, Wen, Bo, Bandaru, Sateesh, Krack, Matthias, Lau, MW, Liu, Li-Min

Journal:

Scientific Reports

Année:

2016

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2016

40

Interpretation of the U L 3 -edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations

Bocharov, Dmitry, Chollet, Melanie, Krack, Matthias, Bertsch, Johannes, Grolimund, Daniel, Martin, Matthias, Kuzmin, Alexei, Purans, Juris, Kotomin, Eugene

Journal:

Journal of Physics Conference Series

Année:

2016

Langue:

english

Fichier:

PDF, 935 KB

english, 2016

41

Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel

Guo, Zhexi, Ngayam-Happy, Raoul, Krack, Matthias, Pautz, Andreas

Journal:

Journal of Nuclear Materials

Année:

2017

Langue:

english

Fichier:

PDF, 1.89 MB

english, 2017

42

Periodic continuum solvation model integrated with first-principles calculations for solid surfaces

Yin, Wen-Jin, Krack, Matthias, Li, Xibo, Chen, Li-Zhen, Liu, Li-Min

Journal:

Progress in Natural Science

Année:

2017

Langue:

english

Fichier:

PDF, 681 KB

english, 2017

43

Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite

Kéri, Annamária, Daehn, Rainer, Krack, Matthias, Churakov, Sergey V.

Journal:

Environmental Science & Technology

Année:

2017

Langue:

english

Fichier:

PDF, 2.37 MB

english, 2017

44

Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride

Bocharov, Dmitry, Krack, Matthias, Kalinko, Aleksandr, Purans, Juris, Rocca, Francesco, Ali, Shehab E., Kuzmin, Alexei

Journal:

Journal of Physics Conference Series

Année:

2016

Langue:

english

Fichier:

PDF, 841 KB

english, 2016

45

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

Müller, Patrick, Karhan, Kristof, Krack, Matthias, Gerstmann, Uwe, Schmidt, Wolf Gero, Bauer, Matthias, Kühne, Thomas D.

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 917 KB

english, 2018

46

Iron adsorption on clays inferred from atomistic simulations and XAS studies

KÃ©ri, AnnamÃ¡ria, Dahn, Rainer, Marques Fernandes, Maria, Scheinost, Andreas C, Krack, Matthias, Churakov, Sergey V.

Journal:

Environmental Science & Technology

Année:

2020

Fichier:

PDF, 1.91 MB

2020