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Food Chemistry, ISSN 0308-8146, 2011, Volume 125, Issue 2, pp. 288 - 306
In this review, we present a summary of the research work performed so far using high accuracy quantum chemical methods on polyphenolic antioxidant compounds.... 
Flavonoids | BDE | Acidities | DFT | Natural antioxidants | Metal complexes | POLARIZABLE CONTINUUM MODEL | FOOD SCIENCE & TECHNOLOGY | IP | AB-INITIO | GAUSSIAN-TYPE BASIS | CORONARY HEART-DISEASE | DISSOCIATION ENTHALPIES | O-H BOND | XANTHINE-OXIDASE | NUTRITION & DIETETICS | GAS-PHASE ACIDITIES | CHEMISTRY, APPLIED | DENSITY-FUNCTIONAL THEORY | PARKINSONS-DISEASE | Antioxidants | Polyphenols | Isoflavones
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2013, Volume 139, Issue 2, p. 024103
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 08/2015, Volume 36, Issue 22, pp. 1664 - 1671
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2019, Volume 724, pp. 29 - 34
The finite difference approximation (FDA) allows us to compute dual descriptor correctly because it takes into account the relaxation effects that inner... 
FMOA | Diffuse functions | Orbital relaxation effects | Local reactivity | Dual descriptor | Conceptual DFT | WAVE-FUNCTIONS | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | FORMULA
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3505 - 3524
Journal Article
Computational Materials Science, ISSN 0927-0256, 10/2017, Volume 138, pp. 70 - 76
The band gap of conjugated polymers is a decisive parameter for their usage in various applications. That is why, the accurate prediction of band gap values is... 
Conjugated polymers | Density functional | Band gap | Basis set | HF exchange term | ACCURATE | TRANSITION-METAL-COMPLEXES | HYBRID FUNCTIONALS | THERMOCHEMISTRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CORRELATION-ENERGY | GAUSSIAN-TYPE BASIS | EXCITED-STATES | DENSITY FUNCTIONALS | ELEMENTS | CHEMISTRY
Journal Article
Scientific Reports, ISSN 2045-2322, 07/2015, Volume 5, Issue 1, p. 12325
The synthesis, characterization and evaluation in solid-state devices of a series of 8 cationic iridium complexes bearing different numbers of methoxy groups... 
COORDINATION-COMPOUNDS | VALENCE BASIS-SETS | ORGANOMETALLIC COMPOUNDS | EXTENDED BASIS-SETS | MOLECULAR-ORBITAL METHODS | EXPONENT BASIS-SETS | ELECTROLUMINESCENT DEVICES | MULTIDISCIPLINARY SCIENCES | GAUSSIAN-TYPE BASIS | PHOTOPHYSICAL PROPERTIES | COMPACT EFFECTIVE POTENTIALS | Ligands | Red shift | Photons | Luminescence
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2010, Volume 31, Issue 3, pp. 497 - 499
Journal Article
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 4 - 74
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2001, Volume 3, Issue 8, pp. 1518 - 1523
Periodic ab initio Hartree-Fock calculations on molecular crystals using the CRYSTAL programs are increasingly common, but to date basis set choice for these... 
RAY-DIFFRACTION DATA | ORBITAL METHODS | ORGANIC-MOLECULES | LATTICE CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUADRUPOLE COUPLING-CONSTANTS | NEUTRON-DIFFRACTION | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | ELECTRIC-FIELD GRADIENTS | INTERMOLECULAR INTERACTIONS | AB-INITIO CALCULATION
Journal Article
Advances in Electrical and Electronic Engineering, ISSN 1336-1376, 2017, Volume 15, Issue 2, pp. 314 - 321
This paper deals with a tensor representation of the Slater-type orbital basis functions. Localized basis systems are primarily used in electronic structure... 
Gaussian-type orbital | Electronic structure | Tensor numerical methods | Sinc approximation | Slater-type orbital | tensor numerical methods
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 06/2011, Volume 115, Issue 22, pp. 11170 - 11176
Graphene and its derivatives are attractive for electrocatalytical application in fuel cells because of their unique structures and electronic properties. The... 
ELECTROCATALYTIC ACTIVITY | BASIS SETS | ORGANIC-MOLECULES | METHANOL | MOLECULAR-ORBITAL METHODS | ALLOYS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PLATINUM | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | NANOSCIENCE & NANOTECHNOLOGY | CARBON NANOTUBES
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 9/2014, Volume 133, Issue 9, pp. 1 - 12
Electronic resonance state energies and photoionization cross sections of atoms and molecules are calculated with the complex basis function method by using... 
Complex basis function method | Gaussian-type orbital | Theoretical and Computational Chemistry | Chemistry | Least squares fitting | Physical Chemistry | Atomic/Molecular Structure and Spectra | Autoionization | Inorganic Chemistry | Feshbach resonance | Organic Chemistry | Slater-type orbital
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 02/2010, Volume 31, Issue 3, pp. 497 - 499
Developed and reported are compact yet efficient correlating basis sets for the La-57 and Ac-89 atoms, missing in the literature. Good performance of these... 
VALENCE BASIS-SETS | PSEUDOPOTENTIALS | actinium | lanthanum | ATOMS | correlating functions | LANTHANIDE | contracted Gaussian-type functions | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 04/2012, Volume 134, Issue 14, pp. 6401 - 6408
We investigated the coordination self-assembly and metalation reaction of Cu with 5,10,15,20-tetra(4-pyridyl)porphyrin (2HTPyP) on a Au(111) surface by means... 
DENSITY | 3RD-ROW ATOMS | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | CORRELATION-ENERGY | SURFACE | GAUSSIAN-TYPE BASIS | SCANNING-TUNNELING-MICROSCOPY | BASIS-SETS | IRON ATOMS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 08/2009, Volume 131, Issue 30, pp. 10701 - 10710
The acid-base strengths of recently reported frustrated Lewis pairs and their relation with the thermodynamic feasibility of heterolytic hydrogen splitting... 
DENSITY FUNCTIONALS | HETEROLYTIC DIHYDROGEN ACTIVATION | BIFUNCTIONAL ASYMMETRIC CATALYSIS | MOLECULAR-ORBITAL METHODS | HYDRIDE AFFINITIES | FREE CATALYTIC-HYDROGENATION | GAUSSIAN-TYPE BASIS | BASIS-SETS | BORANE | CHEMISTRY, MULTIDISCIPLINARY | METAL-FREE
Journal Article