Marcin Dułak

Technical University of Denmark — Denmark

Physics and Astronomy · Physical Sciences

15h-index9.3kcitations25works204.02yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Advanced Chemical Physics Studies(13), Crystallography and molecular interactions(3), Molecular Junctions and Nanostructures(3), Photochemistry and Electron Transfer Studies(3), Spectroscopy and Quantum Chemical Studies(3)

Publications25 total

GPAW: An open Python package for electronic structure calculations
The Journal of Chemical Physics·2024· 204 citedOpen Access
GPAW: An open Python package for electronic-structure calculations
arXiv (Cornell University)·2023· 11 citedOpen Access
The atomic simulation environment—a Python library for working with atoms
Journal of Physics Condensed Matter·2017· 4.3k citedOpen Access
Reproducibility in density functional theory calculations of solids
Science·2016· 1.6k citedOpen Access
The Computational Materials Repository
Computing in Science & Engineering·2012· 220 cited
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids
Catalysis Letters·2011· 270 cited
GPAW on Blue Gene/P
Bulletin of the American Physical Society·2011
Finite-size effects in surface chemistry of gold nanoparticles
Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU)·2011· 1 cited
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
Journal of Physics Condensed Matter·2010· 2.3k cited
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
The Journal of Chemical Physics·2009· 85 citedOpen Access
Linearized orbital‐free embedding potential in self‐consistent calculations
International Journal of Quantum Chemistry·2009· 15 citedOpen Access
The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons
Journal of Physics A Mathematical and Theoretical·2008· 37 citedOpen Access
Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory
Journal of Chemical Theory and Computation·2007· 48 citedOpen Access
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory
Journal of Molecular Modeling·2007· 28 citedOpen Access
Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy:  Numerical Consequences in Orbital-Free Embedding Calculations
Journal of Chemical Theory and Computation·2006· 9 citedOpen Access
Comment on “On the original proof by reductio ad absurdum of the Hohenberg–Kohn theorem for many‐electron Coulomb systems”
International Journal of Quantum Chemistry·2006· 7 citedOpen Access
On the electron leak problem in orbital-free embedding calculations
The Journal of Chemical Physics·2006· 37 citedOpen Access
Mechanism of Nitrate Reduction by <i>Desulfovibrio desulfuricans</i> Nitrate Reductase—A Theoretical Investigation
Chemistry - A European Journal·2006· 74 citedOpen Access
Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory
The Journal of Chemical Physics·2006· 49 citedOpen Access
Numerical implementation and applications of the subsystem formulation of density functional theory
Archive ouverte UNIGE (University of Geneva)·2006Open Access
page 1 of 2Next →

Frequent Co-authors

Tomasz A. Wesołowski(14), Ask Hjorth Larsen(7), Kristian S. Thygesen(6), Karsten W. Jacobsen(6), Jens Jørgen Mortensen(5), Thomas Olsen(5), Jakob Schiøtz(4), Michael Walter(4), Jussi Enkovaara(4), Olga Lopez‐Acevedo(4), Nichols A. Romero(4), Jens K. Nørskov(4), Eric Hermes(3), Tristan Maxson(3), Andrew A. Peterson(3), C. Rostgaard(3), Mikkel Strange(3), Mikael Kuisma(3), Hannu Häkkinen(3), Jesper Kleis(3)