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Physical Chemistry Chemical Physics, ISSN 1463-9076, 3/2011, Volume 13, Issue 13, pp. 563 - 5641
...) for any type of Gaussian basis set. The ICP is a measure of the momentum density of electrons and it can be obtained from inelastic X-ray scattering experiments employing synchrotron radiation... 
ELECTRON MOMENTUM DENSITY | WAVE-FUNCTIONS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION | ASYMPTOTIC-BEHAVIOR | EXPECTATION VALUES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 05/2015, Volume 17, Issue 18, pp. 12146 - 12160
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 05/2015, Volume 17, Issue 18, pp. 12146 - 12160
The goal of this work is to develop a gradient approximation to the exchange-correlation functional of Kohn-Sham density functional theory for treating... 
synthesis (novel materials) | materials and chemistry by design | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | catalysis (heterogeneous)
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2011, Volume 7, Issue 1, pp. 10 - 18
We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z... 
Quantum Electronic Structure | AUXILIARY BASIS-SETS | ORBITAL METHODS | CONSISTENT BASIS-SETS | BENCHMARK | ATOMS ALUMINUM | PERTURBATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLLER-PLESSET CALCULATIONS | DIFFUSE BASIS-SETS | ENERGIES | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2010, Volume 6, Issue 9, pp. 2872 - 2887
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2019, Volume 724, pp. 29 - 34
....•We evidenced the robustness of dual descriptor with ten basis sets. The finite difference approximation (FDA... 
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 Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064110
As electronic structure methods are being used to obtain quantitatively accurate reaction energies and barrier heights for increasingly larger systems, the choice of an efficient basis set is becoming more critical... 
MOLECULAR CALCULATIONS | THERMOCHEMICAL KINETICS | BENCHMARK DATABASE | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES | MOLLER-PLESSET THEORY | DIFFUSE BASIS FUNCTIONS | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | Correlation | Electronic structure | Basis functions | Mathematical analysis | Barriers | Estimating | Strategy | Excitation
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2013, Volume 139, Issue 21, p. 214109
In the development and application of dispersion-corrected density-functional theory, the effects of basis set incompleteness have been largely mitigated through the use of very large, nearly-complete basis sets... 
HARTREE-FOCK MODEL | THERMOCHEMICAL KINETICS | MOLECULAR-ORBITAL METHODS | CONSISTENT BASIS-SETS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE BASIS-SETS | ZETA-VALENCE QUALITY | DER-WAALS INTERACTIONS | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | Polarization | Electronics | Density functional theory | Dipole moments | Quantum theory | Dispersion | Personal computers | Density
Journal Article
ORGANOMETALLICS, ISSN 0276-7333, 01/2020, Volume 39, Issue 1, pp. 25 - 33
Despite the wide use of transmetalation reactions in organic and organometallic synthesis, little is known about the involved intermediates and mechanisms.... 
HYBRID DFT | AUXILIARY BASIS-SETS | COUPLING REACTIONS | CONSISTENT BASIS-SETS | GAS-PHASE | CHEMISTRY, ORGANIC | DIFFUSE BASIS-SETS | HARTREE-FOCK | EFFICIENT | MASS-SPECTROMETRY | RI-MP2 | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2018, Volume 9, Issue 21, pp. 6185 - 6190
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the... 
STATES | ATTACHMENT | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSE INTERSTELLAR BANDS | NANOSCIENCE & NANOTECHNOLOGY | SPECTROSCOPY | ATOMS | BASIS-SETS | SPECTRUM | EQUATION | VALENCE | MP2 ENERGY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2013, Volume 135, Issue 7, pp. 2845 - 2852
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2015, Volume 119, Issue 41, pp. 23373 - 23378
In the past decade, radical polymers have been confirmed as promising materials for secondary batteries. Thanks to their processability and structure... 
OXIDATION POTENTIALS | ELECTRODE MATERIALS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GREENS-FUNCTION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CATHODE MATERIALS | MP2 CALCULATIONS | MOLECULES | DIFFUSE BASIS-SETS | DENSITY-FUNCTIONAL THEORY | RECHARGEABLE LITHIUM BATTERIES | Physics
Journal Article