HUTTER, J??RG W. : rechercher sur Z-Library

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1

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

Murdachaew, Garold, Mundy, Christopher J., Schenter, Gregory K., Laino, Teodoro, Hutter, Jürg

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 920 KB

english, 2011

2

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

3

Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems

Bernasconi, Leonardo, Sprik, Michiel, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 779 KB

english, 2003

4

Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 330 KB

english, 2003

5

Microcirculation of the urinary bladder in a rat model of ischemia-reperfusion-induced cystitis

Zoltn Bajory, J.rg Hutter, Fritz Krombach, Konrad Messmer

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 125 KB

english, 2002

6

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems

Bruschi, Maurizio, Limacher, Peter A., Hutter, Jürg, Lüthi, Hans Peter

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 483 KB

english, 2009

7

A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

Tabacchi, Gloria, Hutter, Jürg, Mundy, Christopher J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 370 KB

english, 2005

8

An efficient orbital transformation method for electronic structure calculations

VandeVondele, Joost, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 285 KB

english, 2003

9

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

VandeVondele, Joost, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 383 KB

english, 2007

10

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

Guidon, Manuel, Hutter, Jürg, VandeVondele, Joost

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 2.95 MB

english, 2009

11

Ab initio molecular dynamics using hybrid density functionals

Guidon, Manuel, Schiffmann, Florian, Hutter, Jürg, VandeVondele, Joost

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2008

12

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

Tran, Fabien, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 864 KB

english, 2013

13

Endocyclic Cleavage in Glycosides with 2,3- trans Cyclic Protecting Groups

Satoh, Hiroko, Manabe, Shino, Ito, Yukishige, Lüthi, Hans P., Laino, Teodoro, Hutter, Jürg

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 3.04 MB

english, 2011

14

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

Weber, Valéry, Iannuzzi, Marcella, Giani, Samuele, Hutter, Jürg, Declerck, Reinout, Waroquier, Michel

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 619 KB

english, 2009

15

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals

Sprik, Michiel, Hutter, Jürg, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 461 KB

english, 1996

16

Erratum: “Nonlocal van der Waals functionals: The case of rare-gas dimers and solids” [J. Chem. Phys. 138, 204103 (2013)]

Tran, Fabien, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 350 KB

english, 2013

17

Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface

Schiffmann, Florian, VandeVondele, Joost, Hutter, Jürg, Wirz, Ronny, Urakawa, Atsushi, Baiker, Alfons

Journal:

The Journal of Physical Chemistry C

Année:

2010

Langue:

english

Fichier:

PDF, 3.70 MB

english, 2010

18

Investigation of Boron Nitride Nanomesh Interacting with Water

Ding, Yun, Iannuzzi, Marcella, Hutter, Jürg

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 3.78 MB

english, 2011

19

Classical polarizable force fields parametrized from ab initio calculations

Tabacchi, Gloria, Mundy, Christopher J., Hutter, Jürg, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 430 KB

english, 2002

20

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

Guidon, Manuel, Hutter, Jürg, VandeVondele, Joost

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 1.91 MB

english, 2010

21

Inner-shell spectroscopy by the Gaussian and augmented plane wave method

Iannuzzi, Marcella, Hutter, J?rg

Journal:

Physical Chemistry Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 789 KB

english, 2007

22

The molecular and electronic structure of s-tetrazine in the ground and first excited state: A theoretical investigation

Schütz, Martin, Hutter, Jürg, Lüthi, Hans Peter

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 417 KB

english, 1995

23

Polarized atomic orbitals for linear scaling methods

Berghold, Gerd, Parrinello, Michele, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 359 KB

english, 2002

24

The molecular structure of C6: A theoretical investigation

Hutter, Jürg, Lüthi, Hans Peter

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 553 KB

english, 1994

25

Exponential transformation of molecular orbitals

Hutter, Jürg, Parrinello, Michele, Vogel, Stefan

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 517 KB

english, 1994

26

Molecular dynamics in low-spin excited states

Frank, Irmgard, Hutter, Jürg, Marx, Dominik, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 566 KB

english, 1998

27

Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture

Kirchner, Barbara, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 376 KB

english, 2004

28

Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials

Hutter, Jürg, Tuckerman, Mark, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 620 KB

english, 1995

29

Direct energy functional minimization under orthogonality constraints

Weber, Valéry, VandeVondele, Joost, Hutter, Jürg, Niklasson, Anders M. N.

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 713 KB

english, 2008

30

Milieu-Adopted in vitro and in vivo Differentiation of Mesenchymal Tissues Derived from Different Adult Human CD34-Negative Progenitor Cell Clones

Moosmann, Sabine, Hutter, J&ouml, rg, Moser, Christian, Krombach, Fritz, Huss, Ralf

Journal:

Cells Tissues Organs

Année:

2005

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2005

31

Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]

Laino, Teodoro, Hutter, Jürg

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 436 KB

english, 2008

32

Extracting elements of molecular structure from the all-particle wave function

Mátyus, Edit, Hutter, Jürg, Müller-Herold, Ulrich, Reiher, Markus

Journal:

The Journal of Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 461 KB

english, 2011

33

Synergistic Effects of Brain Death and Liver Steatosis on the Hepatic Microcirculation

Yamagami, Kazuhiko, Hutter, J??rg, Yamamoto, Yuzo, Schauer, Rolf Josef, Enders, Georg, Leiderer, Rosemarie, ??zen, Onur, Hammer, Claus, Yamaoka, Yoshio, Messmer, Konrad

Journal:

Transplantation Journal

Année:

2005

Langue:

english

Fichier:

PDF, 740 KB

english, 2005

34

The Effect of Acute Normovolemic Hemodilution (ANH) on Myocardial Contractility in Anesthetized Dogs

HABLER, OLIVER P., KLEEN, MARTIN S., PODTSCHASKE, ARMIN H., HUTTER, J??RG W., TIEDE, MATHIAS, KEMMING, GREGOR I., WELTE, MARTIN V., CORSO, CARLOS O., MESSMER, KONRAD F.

Journal:

Survey of Anesthesiology

Année:

1997

Fichier:

PDF, 80 KB

1997

35

Thermographic real-time-monitoring of surgical radiofrequency and microwave ablation in a perfused porcine liver model

Primavesi, Florian, Swierczynski, Stefan, Klieser, Eckhard, Kiesslich, Tobias, Jï¿½ger, Tarkan, Urbas, Romana, Hutter, Jï¿½rg, Neureiter, Daniel, ï¿½fner, Dietmar, Stï¿½ttner, Stefan

Journal:

Oncology Letters

Année:

2017

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2017

36

Epinephrine-augmented Hypotensive Epidural Anesthesia Replaces Tourniquet Use in Total Knee Replacement

Kiss, Harald, Raffl, Martin, Neumann, Daniel, Hutter, J??rg, Dorn, Ulrich

Journal:

Clinical Orthopaedics and Related Research®

Année:

2005

Langue:

english

Fichier:

PDF, 168 KB

english, 2005

37

Food and Ornament: Use of Shellfish at Ifri Oudadane, a Holocene Settlement in NE Morocco

Hutterer, Rainer, SchrÃ¶der, Oskar, LinstÃ¤dter, JÃ¶rg

Journal:

African Archaeological Review

Année:

2020

Fichier:

PDF, 6.47 MB

2020

38

Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

Stein, Frederick, Hutter, JÃ¼rg, Rybkin, Vladimir V.

Journal:

Année:

2020

Fichier:

PDF, 358 KB

2020