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Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter.... 
Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation
Book
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2015, Volume 11, Issue 6, pp. 2680 - 2696
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2010, Volume 6, Issue 1, pp. 66 - 80
The strengths of noncovalent interactions are generally very sensitive to a number of geometric parameters. Among the most important of these parameters is the... 
BENZENE DIMER | DNA-BASE PAIRS | INTERMOLECULAR INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ADAPTED PERTURBATION-THEORY | EMPIRICAL DISPERSION TERM | AB-INITIO LIMIT | DENSITY-FUNCTIONAL THEORY | NONCOVALENT INTERACTION ENERGIES | MAIN-GROUP THERMOCHEMISTRY | KOHN-SHAM ORBITALS
Journal Article
Catalysis Today, ISSN 0920-5861, 10/2013, Volume 215, pp. 36 - 42
Density functional theory (DFT) calculations have been carried out to investigate the structural sensitivity of the elementary processes in CO methanation at... 
Rate limiting step | Methanation | DFT | Structure sensitivity | CO activation | ACTIVATION | HYDROGENATION | CHEMISTRY, PHYSICAL | ADSORPTION | CO | ENGINEERING, CHEMICAL | DISSOCIATION | NICKEL | CARBON-MONOXIDE | FLAT | FISCHER-TROPSCH SYNTHESIS | CHEMISTRY, APPLIED | COBALT | Specific gravity
Journal Article
Computational Materials Science, ISSN 0927-0256, 01/2014, Volume 81, pp. 446 - 452
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the... 
High-throughput | Pseudopotentials | Density functional theory | AUGMENTED-WAVE METHOD | AB-INITIO METHODS | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTALS | Availability | Freeware | Accuracy | Computation | Mathematical analysis | Benchmarking | Optimization | Physics - Materials Science
Journal Article
Electrochimica Acta, ISSN 0013-4686, 2010, Volume 55, Issue 27, pp. 7975 - 7981
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations. We find that at low overpotentials... 
Reaction mechanism | Oxygen reduction reaction | DFT | ELECTROLYSIS | ELECTROCHEMISTRY | SINGLE-CRYSTAL SURFACES | PLATINUM | ELECTROCATALYSTS | DIAGRAMS | CATHODE | ACID-SOLUTIONS | POINTS | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Reports on Progress in Physics, ISSN 0034-4885, 03/2012, Volume 75, Issue 3, pp. 036503 - 43
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2015, Volume 6, Issue 8, pp. 1461 - 1466
Native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial... 
density functional calculation | self-interaction error | spin-orbit coupling | PbI | hybrid functional | defects
Journal Article
Science, ISSN 0036-8075, 2016, Volume 351, Issue 6280, pp. 1415 - U81
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2006, Volume 8, Issue 34, pp. 3955 - 3965
We propose use of a hybrid method to study problems that involve both bond rearrangements and van-der-Waals interactions. The method combines second-order... 
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2009, Volume 106, Issue 12, pp. 123527 - 123527-9
The composition of β ″ precipitates in an Al-Mg-Si alloy has been investigated by atom probe tomography, ab initio density functional calculations, and... 
BETA''-PHASE | SYSTEM | magnesium alloys | PHYSICS, APPLIED | CRYSTAL-STRUCTURE | ELECTRON-DIFFRACTION | heat treatment | ALUMINUM-ALLOYS | MICROSCOPY | crystal microstructure | precipitation | PSEUDOPOTENTIALS | ab initio calculations | 1ST-PRINCIPLES | density functional theory | SEQUENCE | crystal structure | aluminium alloys | silicon alloys | LOCAL MAGNIFICATION | electron diffraction
Journal Article