Marcin Dułak: search on Z-Library

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1

The Atomic Simulation Environment — A Python library for working with atoms

Larsen, Ask, Mortensen, Jens, Blomqvist, Jakob, Castelli, Ivano, Christensen, Rune, Dulak, Marcin, Friis, Jesper, Groves, Michael, Hammer, Bjork, Hargus, Cory, Hermes, Eric, Jennings, Paul, Jensen, Pe

Journal:

Journal of Physics Condensed Matter

Year:

2017

Language:

english

File:

PDF, 3.88 MB

english, 2017

2

Mechanism of Nitrate Reduction by Desulfovibrio desulfuricans Nitrate Reductase—A Theoretical Investigation

Monica Leopoldini, Nino Russo, Marirosa Toscano, Marcin Dulak, Tomasz Adam Wesolowski

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 290 KB

english, 2006

3

The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

Bernard, Yves A, Dułak, Marcin, Kamiński, Jakub W, Wesołowski, Tomasz A

Journal:

Journal of Physics A Mathematical and Theoretical

Year:

2008

Language:

english

File:

PDF, 280 KB

english, 2008

4

Comparative Infrared, Raman, and Natural-Bond-Orbital Analyses of King's Sultam

Hans Hagemann, Marcin Dulak, Tomasz A. Wesolowski, Christian Chapuis, Janusz Jurczak

Journal:

Helvetica Chimica Acta

Year:

2004

Language:

english

File:

PDF, 529 KB

english, 2004

5

Water trapped in dibenzo-18-crown-6: Theoretical and spectroscopic (IR, Raman) studies

Marcin Dułak, Rémi Bergougnant, Katharina M. Fromm, Hans R. Hagemann, Adeline Y. Robin, Tomasz A. Wesołowski

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2006

Language:

english

File:

PDF, 1.11 MB

english, 2006

6

The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB]

Marcin Dulak, Tomasz A. Wesolowski

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

7

Linearized orbital-free embedding potential in self-consistent calculations

Marcin Dułak, Jakub W. Kamiński, Tomasz A. Wesołowski

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 156 KB

english, 2009

8

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Marcin Dułak, Tomasz A. Wesołowski

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 216 KB

english, 2007

9

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory †

Dułak, Marcin, Kamiński, Jakub W., Wesołowski, Tomasz A.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 186 KB

english, 2007

10

Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations

Dułak, Marcin, Wesołowski, Tomasz A.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 73 KB

english, 2006

11

On the electron leak problem in orbital-free embedding calculations

Dułak, Marcin, Wesołowski, Tomasz A.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 802 KB

english, 2006

12

The Computational Materials Repository

Landis, David D., Hummelshoj, Jens S., Nestorov, Svetlozar, Greeley, Jeff, Dulak, Marcin, Bligaard, Thomas, Norskov, Jens K., Jacobsen, Karsten W.

Journal:

Computing in Science & Engineering

Year:

2012

Language:

english

File:

PDF, 2.58 MB

english, 2012