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Richard Dronskowski
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2020 – today
- 2023
- [j23]Linda S. Reitz
, Peter C. Müller
On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide. J. Comput. Chem. 44(10): 1052-1063 (2023) - 2021
- [j22]Andreì L. Tchougréeff
Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available. J. Comput. Chem. 42(21): 1498-1513 (2021) - 2020
- [j21]Evgeny Plekhanov
ΘΦ: Solid state package allowing Bardeen-Cooper-Schrieffer and magnetic superstructure electronic states. Comput. Phys. Commun. 251: 107079 (2020) - [j20]Ryky Nelson, Christina Ertural
LOBSTER : Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory. J. Comput. Chem. 41(21): 1931-1940 (2020)
2010 – 2019
- 2019
- [j19]Xin Sun, Xin Li
Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2. J. Comput. Chem. 40(18): 1693-1700 (2019) - 2017
- [j18]Marc Esser, Stefan Maintz, Richard Dronskowski
Automated first-principles mapping for phase-change materials. J. Comput. Chem. 38(9): 620-628 (2017) - 2016
- [j17]Stefan Maintz, Volker L. Deringer
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. J. Comput. Chem. 37(11): 1030-1035 (2016) - 2014
- [j16]Jörg Von Appen, Richard Dronskowski
Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe-Mn alloys: A first-principles study. J. Comput. Chem. 35(31): 2239-2244 (2014) - 2013
- [j15]Volker L. Deringer
Ab initio study of the high-temperature phase transition in crystalline GeO2. J. Comput. Chem. 34(27): 2320-2326 (2013) - [j14]Stefan Maintz, Volker L. Deringer
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids. J. Comput. Chem. 34(29): 2557-2567 (2013) - 2012
- [j13]Claudia Wessel, Christoph Reimann, Alexander Müller, Dominik Weber, Martin Lerch, Thorsten Ressler, Thomas Bredow, Richard Dronskowski
Electronic structure and thermodynamics of V2O3 polymorphs. J. Comput. Chem. 33(26): 2102-2107 (2012) - 2011
- [j12]Stefan Maintz, Bernhard Eck, Richard Dronskowski
Speeding up plane-wave electronic-structure calculations using graphics-processing units. Comput. Phys. Commun. 182(7): 1421-1427 (2011) - [j11]Andrei M. Tokmachev
Hydrogen-bond networks in finite ice nanotubes. J. Comput. Chem. 32(1): 99-105 (2011) - [p2]Stefan Maintz, Bernhard Eck, Richard Dronskowski
cuVASP: A GPU-Accelerated Plane-Wave Electronic-Structure Code. High Performance Computing in Science and Engineering 2011: 201-205 - 2010
- [j10]Michael Gilleßen, Richard Dronskowski
A combinatorial study of inverse Heusler alloys by first-principles computational methods. J. Comput. Chem. 31(3): 612-619 (2010) - [j9]Michael Wessel
A first-principles study on the existence and structures of the lighter alkaline-earth pernitrides. J. Comput. Chem. 31(8): 1613-1617 (2010) - [j8]Jörg Von Appen, Bernhard Eck, Richard Dronskowski
A density-functional study of the phase diagram of cementite-type (Fe, Mn)3C at absolute zero temperature. J. Comput. Chem. 31(14): 2620-2627 (2010)
2000 – 2009
- 2009
- [j7]Michael Gilleßen, Richard Dronskowski
A combinatorial study of full Heusler alloys by first-principles computational methods. J. Comput. Chem. 30(8): 1290-1299 (2009) - 2008
- [j6]Richard Dronskowski
Foreword. J. Comput. Chem. 29(13): 2039-2043 (2008) - [j5]Andreì L. Tchougréeff
A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2. J. Comput. Chem. 29(13): 2220-2233 (2008) - [j4]Holger Wolff, Richard Dronskowski
First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb). J. Comput. Chem. 29(13): 2260-2267 (2008) - [p1]Holger Wolff, Bernhard Eck, Richard Dronskowski
A Density-functional Study of Nitrogen and Oxygen Mobility in Fluorite-type Tantalum Oxynitrides. High Performance Computing in Science and Engineering 2008: 109-117 - 2006
- [j3]Yasemin Kurtulus, Michael Gilleßen, Richard Dronskowski
Electronic structure, chemical bonding, and finite-temperature magnetic properties of full Heusler alloys. J. Comput. Chem. 27(1): 90-102 (2006) - [j2]Andrei M. Tokmachev
Electron group functions for the analysis of the electronic structures of molecules. J. Comput. Chem. 27(3): 296-308 (2006) - 2005
- [j1]Maxence Launay, Richard Dronskowski
A theoretical study on the structures and energetics of hypothetical TiM(NCN)3 compounds of the 3d transition metals. J. Comput. Chem. 26(11): 1180-1188 (2005)
Coauthor Index
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