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hybrid dft (134) 134
chemistry, physical (89) 89
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electronic-structure (39) 39
hybrid-dft (37) 37
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exchange (13) 13
total-energy calculations (13) 13
coulomb hybrid dft (12) 12
dichtefunktionaltheorie (12) 12
effective exchange integrals (12) 12
hartree-fock (12) 12
hybrid dft method (12) 12
physics, applied (12) 12
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effective exchange integral (10) 10
models, molecular (10) 10
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zeta valence quality (9) 9
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bulk anatase tio2 (8) 8
computer simulation (8) 8
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research (8) 8
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1st principles (7) 7
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dynamics (7) 7
kohn-sham hybrid-dft (7) 7
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molecular structure (7) 7
nonstationary random-processes (7) 7
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origin (6) 6
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rutile (6) 6
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Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2017, Volume 13, Issue 10, pp. 5019 - 5027
Nowadays, the efficient exploitation of high-performance computing resources is crucial to extend the applicability of first-principles theoretical methods to... 
HYBRID DFT | FULLERENES | SYMMETRY | DIAMOND | RAMAN-SPECTROSCOPIC FEATURES | PARALLEL IMPLEMENTATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | PERIODIC-SYSTEMS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2006, Volume 2, Issue 2, pp. 364 - 382
We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We... 
QUADRATIC CONFIGURATION-INTERACTION | ANO BASIS-SETS | TRANSITION-STATE GEOMETRIES | AB-INITIO METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HYBRID DFT METHODS | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | EXCHANGE-CORRELATION FUNCTIONALS | PI-CONJUGATED SYSTEMS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2011, Volume 32, Issue 1, pp. 54 - 69
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 02/2016, Volume 658, pp. 569 - 575
The energetic, electronic structures and optical properties of Mg-, F-doped and Mg∖F-codoped M1-VO2 systems have been investigated using first-principles... 
VO2 | HSE06 hybrid DFT | Absorption | Mg∖F-codoping | Smart windows | Mg-,F-codoping
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2016, Volume 138, Issue 28, pp. 8862 - 8874
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 01/2019, Volume 58, Issue 2, pp. 1252 - 1266
Two square-planar high-spin Fe-II complexes bearing a dianionic pyridine dipyrrolate pincer ligand and a diethyl ether or tetrahydrofuran ligand were... 
HYBRID DFT | AUXILIARY BASIS-SETS | ATOMS LI | OXIDE | APPROXIMATE | ZETA VALENCE QUALITY | CHEMISTRY | STATE | GAUSSIAN-BASIS SETS | PREDICTION | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2006, Volume 432, Issue 1, pp. 343 - 347
We propose a practical algorithm for calculating Heisenberg exchange integrals J in multispin systems using broken-symmetry methods. Because the Heisenberg J... 
NITROGENASE | CORE | TRANSITION-METAL DIMERS | HYBRID-DFT | CHEMICAL-BONDS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IRON-SULFUR CLUSTERS | MOLECULES | INSIGHTS | Algorithms | Magnetic properties
Journal Article
ISSN 2050-7488, 5/2015, Volume 3, Issue 2, pp. 1632 - 1659
The search for earth-abundant materials that can be used in solar water splitting cells remains an important goal for affordable and environmentally friendly... 
Journal Article
Journal of Materials Chemistry A, ISSN 2050-7488, 05/2015, Volume 3, Issue 20, pp. 10632 - 10659
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 44, pp. 30107 - 30119
To rationalise mechanistically the intriguing regio- and chemoselectivity patterns for different substrates of the non-haem iron/2-oxoglutarate dependent... 
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2018, Volume 57, Issue 17, pp. 10857 - 10866
Chelating exchange resins (CERs) are now widely used for metal extraction in aqueous acidic media. Many of these CERs contain surface N-donor ligands, such as... 
HYBRID DFT | GEOMETRIES | METAL IONS | REMOVAL | COMPLEXES | COORDINATION | BASIS-SETS | COPPER | EFFICIENT | MOLECULAR-FORCE FIELD | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 08/2019, Volume 58, Issue 16, pp. 11028 - 11042
Reaction of ((PDPPh)-P-Mes)Fe(thf) ((H2PDPPh)-P-Mes = 2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl) pyridine) with organic azides has been... 
HYBRID DFT | AUXILIARY BASIS-SETS | NITRENE TRANSFER | TRANSITION-METAL-COMPLEXES | HYDROGEN-ATOM TRANSFER | ZETA VALENCE QUALITY | BOND AMINATION | ARYL AZIDES | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 10/2006, Volume 39, Issue 10, pp. 729 - 738
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2019, Volume 714, pp. 219 - 226
[Display omitted] •O-O bond formation of oxygen-evolving complex of photosystem II was investigated.•Chemical indices derived from the natural orbitals were... 
MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | STRUCTURAL-CHANGES | HYBRID-DFT | CHEMICAL-BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | S-3 STATE | SCALE QM/MM CALCULATIONS | CAMN4O5 CLUSTER | PHOTOSYNTHESIS | WATER | Electron transport | Analysis
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 10/2011, Volume 50, Issue 20, pp. 9888 - 9895
The oxidation and reduction of a redox-active aryl-substituted bis(imino)pyridine iron dicarbonyl has been explored to determine whether electron-transfer... 
NEUTRAL-LIGAND COMPLEXES | HYBRID DFT | AUXILIARY BASIS-SETS | ELECTRONIC-STRUCTURES | COBALT CATALYSTS | ATOMS LI | ZETA VALENCE QUALITY | POLYMERIZATION | GAUSSIAN-BASIS SETS | METAL-COMPLEXES | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Computer Physics Communications, ISSN 0010-4655, 05/2017, Volume 214, Issue C, pp. 52 - 58
We present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong... 
Scalability | Quantum ESPRESSO | Hybrid DFT | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | SIMULATIONS | DENSITY-FUNCTIONAL THEORY | PHYSICS, MATHEMATICAL | Computer science | Thermodynamics | Usage | Public software | Algorithms | Specific gravity | Density functionals | MATHEMATICS AND COMPUTING
Journal Article