Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

(2014) A Marek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

(2013) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

(2013) Igor Ying Zhang et al.   NEW JOURNAL OF PHYSICS

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

DFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on the [Fe]2+–ZSM-5 Zeolite Cluster

(2012) Mehmet Ferdi Fellah et al.   Journal of Physical Chemistry C

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO2(110)

(2012) Mónica García-Mota et al.   Journal of Physical Chemistry C

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

(2011) Mónica García-Mota et al.   ChemCatChem

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

A DFT Study of Direct Oxidation of Benzene to Phenol by N2O over [Fe(μ-O)Fe]2+ Complexes in ZSM-5 Zeolite

(2011) Mehmet Ferdi Fellah et al.   Journal of Physical Chemistry C

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

(2011) T. Auckenthaler et al.   PARALLEL COMPUTING

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

(2011) T. W. Keal et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A surface science perspective on TiO2 photocatalysis

(2011) Michael A. Henderson   SURFACE SCIENCE REPORTS

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

(2010) Salai Cheettu Ammal et al.   JOURNAL OF CHEMICAL PHYSICS

On the importance of correcting for the uncompensated Ohmic resistance in model experiments of the Oxygen Reduction Reaction

(2010) Dennis van der Vliet et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO]1+-ZSM-5 Cluster

(2010) Mehmet Ferdi Fellah et al.   Journal of Physical Chemistry C

Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5

(2010) Hazar Guesmi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

NumSBT: A subroutine for calculating spherical Bessel transforms numerically

(2008) J.D. Talman   COMPUTER PHYSICS COMMUNICATIONS

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C

TiO2 photocatalysis and related surface phenomena

(2008) A FUJISHIMA et al.   SURFACE SCIENCE REPORTS