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Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2018, Volume 137, Issue 4, pp. 1 - 5
When dealing with crystalline solids, convergence of iterative procedures such as self-consistent field (SCF) or coupled–perturbed equations is often more... 
Theoretical and Computational Chemistry | Chemistry | CDIIS | Physical Chemistry | Atomic/Molecular Structure and Spectra | Gaussian basis sets | Inorganic Chemistry | CPHF/CPKS ab initio | Organic Chemistry | DIIS | ALGORITHM | CHEMISTRY, PHYSICAL | OPTIMIZATION | HARTREE-FOCK | Electric fields | Electric properties
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2011, Volume 7, Issue 9, pp. 2818 - 2830
A parallel implementation is presented for the evaluation of local second-order Møller–Plesset perturbation theory (LMP2) energies in periodic, nonconducting... 
Quantum Electronic Structure | WANNIER FUNCTIONS | ENERGY | CONFIGURATION-INTERACTION | DISTRIBUTED-DATA | PLESSET PERTURBATION-THEORY | AB-INITIO | RESOLUTION | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ELECTRON CORRELATION METHODS
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 01/2020, Volume 16, Issue 1, pp. 340 - 353
We present a new coupled Hartree-Fock(HF)/Kohn-Sham DFT perturbation method that accounts for the effect of enlarging the basis set in electronic structure... 
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | CONVERGENCE | LIMIT | DENSITY-FUNCTIONAL THEORY | FORMULATION | RYDBERG LEVELS | Charge density | Coupling (molecular) | Perturbation theory | Electronic structure | Perturbation methods | Mathematical analysis | Eigenvalues | Molecular orbitals
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2015, Volume 143, Issue 10, p. 102805
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2013, Volume 139, Issue 16, p. 164101
We present a fully analytical formulation for calculating Raman intensities of crystalline periodic systems using a local basis set. Numerical differentiation... 
STATIC POLARIZABILITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | CRYSTAL | DENSITY-FUNCTIONAL THEORY | HYPERPOLARIZABILITIES | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
CrystEngComm, ISSN 1466-8033, 2014, Volume 16, Issue 44, pp. 10177 - 10180
Polyethylene/silicalite nanocomposites potentially represent a class of materials with extremely interesting mechanical properties. However, in order to... 
Journal Article
CrystEngComm, ISSN 1466-8033, 11/2014, Volume 16, Issue 44, pp. 10177 - 10180
Polyethylene/silicalite nanocomposites potentially represent a class of materials with extremely interesting mechanical properties. However, in order to... 
MECHANICAL-PROPERTIES | CHEMISTRY, MULTIDISCIPLINARY | CRYSTALLOGRAPHY | Polyethylenes | Nanocomposite materials | Deterioration | Silicalite | Mechanical properties | Strategy | Hardness | Residual stress
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2014, Volume 35, Issue 24, pp. 1789 - 1800
The physisorption of water on graphene is investigated with the hybrid density functional theory (DFT)‐functional B3LYP combined with empirical corrections,... 
B3LYP | adsorption | dispersion | graphene | density functional theory | AB-INITIO | CORRELATION-ENERGY | GRAPHITE | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | BAND-GAP | NANOTUBES | BASIS-SETS | SIMULATIONS | LAYER | DER-WAALS INTERACTIONS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2011, Volume 115, Issue 41, pp. 11179 - 11186
A comparative analysis of the intermolecular energy for a data set including 60 molecular crystals with a large variety of functional groups has been carried... 
PERTURBATION-THEORY | BASE-PAIRS | DFT | DATABASE | THERMOCHEMISTRY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BINDING | LATTICE ENERGIES | HALOGEN BOND | MP2 | Measurement | Usage | Intermolecular forces | Growth | Perturbation (Mathematics) | Crystals | Density functionals | Molecular crystals | Atomic properties | Molecular orbitals | Research | Structure
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2017, Volume 23, Issue 63, pp. 15884 - 15888
Phosphorus nanorings and nanohelices—speculated to exist over 20 years ago—have been systematically derived from one parent structure and studied with quantum... 
density functional calculations | allotropy | nanostructures | helical structures | phosphorus | CLUSTERS | CHEMISTRY, MULTIDISCIPLINARY | Carbon nanotubes | Mechanical properties | Phosphorus | Stiffness | Supports | Quantum chemistry
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2014, Volume 140, Issue 16, p. 164509
Journal Article
10/2014, Volume 16, Issue 44, pp. 1177 - 118
Polyethylene/silicalite nanocomposites potentially represent a class of materials with extremely interesting mechanical properties. However, in order to... 
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 06/2019, Volume 386, pp. 84 - 109
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2015, Volume 143, Issue 24, p. 244102
We describe our implementation of a fully analytical scheme, based on the 2n + 1 rule, for computing the coupled perturbed Hartree Fock and Kohn-Sham dynamic... 
Second harmonic generation | Multilayers | Tensors | Molybdenum disulfide | Mathematical analysis | Lithium fluoride | Crystals | Polymers | Analytical chemistry | Material chemistry | Chemical Sciences
Journal Article
The journal of physical chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, 07/2018, Volume 122, Issue 27, p. 15180
The electronic transport coefficients of three Earth-abundant metal oxides Cu O, CuO, and NiO were investigated using hybrid density functional theory (DFT).... 
Journal Article