A theoretical study on the structures and energetics of hypothetical TiM(NCN)3 compounds of the 3d transition metals. - Maxence Launay; Richard Dronskowski (J. Comput. Chem., 2005)

Electronic structure, chemical bonding, and finite-temperature magnetic properties of full Heusler alloys. - Yasemin Kurtulus; Michael Gilleßen; Richard Dronskowski (J. Comput. Chem., 2006)

Electron group functions for the analysis of the electronic structures of molecules. - Andrei M. Tokmachev; Richard Dronskowski (J. Comput. Chem., 2006)

A Density-functional Study of Nitrogen and Oxygen Mobility in Fluorite-type Tantalum Oxynitrides. - Holger Wolff; Bernhard Eck; Richard Dronskowski (High Performance Computing in Science and Engineering, 2008)

Foreword. - Richard Dronskowski; Gernot Frenking (J. Comput. Chem., 2008)

A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2. - Andreì L. Tchougréeff; Richard Dronskowski (J. Comput. Chem., 2008)

First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb). - Holger Wolff; Richard Dronskowski (J. Comput. Chem., 2008)

A combinatorial study of full Heusler alloys by first-principles computational methods. - Michael Gilleßen; Richard Dronskowski (J. Comput. Chem., 2009)

A density-functional study of the phase diagram of cementite-type (Fe, Mn)3C at absolute zero temperature. - Jörg Von Appen; Bernhard Eck; Richard Dronskowski (J. Comput. Chem., 2010)

A combinatorial study of inverse Heusler alloys by first-principles computational methods. - Michael Gilleßen; Richard Dronskowski (J. Comput. Chem., 2010)

A first-principles study on the existence and structures of the lighter alkaline-earth pernitrides. - Michael Wessel; Richard Dronskowski (J. Comput. Chem., 2010)

cuVASP: A GPU-Accelerated Plane-Wave Electronic-Structure Code. - Stefan Maintz; Bernhard Eck; Richard Dronskowski (High Performance Computing in Science and Engineering, 2011)

Speeding up plane-wave electronic-structure calculations using graphics-processing units. - Stefan Maintz; Bernhard Eck; Richard Dronskowski (Comput. Phys. Commun., 2011)

Hydrogen-bond networks in finite ice nanotubes. - Andrei M. Tokmachev; Richard Dronskowski (J. Comput. Chem., 2011)

Electronic structure and thermodynamics of V2O3 polymorphs. - Claudia Wessel; Christoph Reimann; Alexander Müller; Dominik Weber; Martin Lerch; Thorsten Ressler; Thomas Bredow; Richard Dronskowski (J. Comput. Chem., 2012)

Ab initio study of the high-temperature phase transition in crystalline GeO2. - Volker L. Deringer; Marck Lumeij; Ralf P. Stoffel; Richard Dronskowski (J. Comput. Chem., 2013)

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids. - Stefan Maintz; Volker L. Deringer; Andreì L. Tchougréeff; Richard Dronskowski (J. Comput. Chem., 2013)

Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe-Mn alloys: A first-principles study. - Jörg Von Appen; Richard Dronskowski; Aurab Chakrabarty; Tilmann Hickel; Robert Spatschek; Jörg Neugebauer (J. Comput. Chem., 2014)

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT. - Stefan Maintz; Volker L. Deringer; Andreì L. Tchougréeff; Richard Dronskowski (J. Comput. Chem., 2016)

Automated first-principles mapping for phase-change materials. - Marc Esser; Stefan Maintz; Richard Dronskowski (J. Comput. Chem., 2017)

Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2. - Xin Sun; Xin Li 083; Jiong Yang; Jinyang Xi; Ryky Nelson; Christina Ertural; Richard Dronskowski; Weishu Liu 002; Gerald J. Snyder; David J. Singh; Wenqing Zhang (J. Comput. Chem., 2019)

ΘΦ: Solid state package allowing Bardeen-Cooper-Schrieffer and magnetic superstructure electronic states. - Evgeny Plekhanov; Andreì L. Tchougréeff; Richard Dronskowski (Comput. Phys. Commun., 2020)

LOBSTER : Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory. - Ryky Nelson; Christina Ertural; Janine George; Volker L. Deringer; Geoffroy Hautier; Richard Dronskowski (J. Comput. Chem., 2020)

Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available. - Andreì L. Tchougréeff; Evgeny Plekhanov; Richard Dronskowski (J. Comput. Chem., 2021)

On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide. - Linda S. Reitz; Peter C. Müller 002; David Schnieders; Richard Dronskowski; Woon Ih Choi; Won-Joon Son; Inkook Jang; Dae Sin Kim (J. Comput. Chem., 2023)