POST HARTREE–FOCK AND DENSITY FUNCTIONAL THEORY STUDIES ON (BN)<sub>n=1–10</sub> CLUSTERS.
- Published in:
- International Journal of Nanoscience, 2005, v. 4, n. 3, p. 377, doi. 10.1142/S0219581X0500319X
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- Article
Works matching DE "BASIS sets (Quantum mechanics)"
Results: 346
1
2
Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations.
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- Adsorption Science & Technology, 2009, v. 27, n. 3, p. 215, doi. 10.1260/026361709789868884
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- Article
3
A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0133-7
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- Article
4
Quantum Computational Semantics on Fock Space.
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- International Journal of Theoretical Physics, 2005, v. 44, n. 12, p. 2219, doi. 10.1007/s10773-005-8017-z
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- Article
5
Decidability in Orthomodular Lattices.
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- International Journal of Theoretical Physics, 2005, v. 44, n. 12, p. 2239, doi. 10.1007/s10773-005-8019-x
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- Article
6
Residuated Semigroups and the Algebraic Foundations of Quantum Mechanics.
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- International Journal of Theoretical Physics, 2005, v. 44, n. 12, p. 2259, doi. 10.1007/s10773-005-8021-3
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- Article
7
Symmetry and Topology in Quantum Logic.
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- International Journal of Theoretical Physics, 2005, v. 44, n. 12, p. 2303, doi. 10.1007/s10773-005-8025-z
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- Article
8
List of Papers.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. vii, doi. 10.1139/cjc-2013-0242
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- Article
9
Density functional study on Si<sub>2</sub>C<sub> m</sub>N ( m = 2-10) clusters.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 3, p. 226, doi. 10.1139/cjc-2012-0185
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- Article
10
First-principles computational studies of the torsional potential energy surface of the sec-butyl radical.
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- Canadian Journal of Chemistry, 2011, v. 89, n. 12, p. 1469, doi. 10.1139/v11-109
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- Article
11
On the stabilization of the carbonate dianion by sulfur dioxide.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1125, doi. 10.1139/V10-115
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- Article
12
A computational study of the threshold energies of the 1,2-FCl interchange reaction of chlorofluoroethanes.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1112, doi. 10.1139/V10-088
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- Article
13
Theoretical study of the microwave spectrum of isotopologues of OCS-(He)<sub>2</sub>.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1146, doi. 10.1139/V10-116
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- Publication type:
- Article
14
On the nature of homo- and hetero-dinuclear metal-metal quadruple bonds - Analysis of the bonding situation and benchmarking DFT against wave function methods.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1079, doi. 10.1139/V10-078
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- Article
15
Density-functional and global optimization study of copper-tin core-shell clusters.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1071, doi. 10.1139/V10-066
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- Publication type:
- Article
16
Functionalization and fragmentation during ambient organic aerosol aging: application of the 2-D volatility basis set to field studies.
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- Atmospheric Chemistry & Physics, 2012, v. 12, n. 22, p. 10797, doi. 10.5194/acp-12-10797-2012
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- Article
17
Modelling of organic aerosols over Europe (2002-2007) using a volatility basis set (VBS) framework: application of different assumptions regarding the formation of secondary organic aerosol.
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- Atmospheric Chemistry & Physics, 2012, v. 12, n. 18, p. 8499, doi. 10.5194/acp-12-8499-2012
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- Article
18
BSSE-corrected Three-body Interaction Energy in the Recognition of GC Base Pair by Asparagine.
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- Chemistry Letters, 2007, v. 36, n. 1, p. 48, doi. 10.1246/cl.2007.124
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- Article
19
Electronic Structure of Surfaces in GeSe Layered Semiconductor.
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- Turkish Journal of Physics, 2007, v. 31, n. 2, p. 77
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- Publication type:
- Article
20
PREFERRED CONFORMATIONS OF STABLIZED PHOPSHORUS YLIDES.
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- Phosphorus, Sulfur & Silicon & the Related Elements, 2003, v. 178, n. 9, p. 1973
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- Article
21
Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the C NMR chemical shifts of fluoromethanes at the DFT level.
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- Russian Journal of Organic Chemistry, 2014, v. 50, n. 2, p. 160, doi. 10.1134/S107042801402002X
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- Article
22
Quantum-chemical calculations of NMR chemical shifts of organic molecules: I. Phosphines, phosphine oxides, and phosphine sulfides.
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- Russian Journal of Organic Chemistry, 2010, v. 46, n. 6, p. 785, doi. 10.1134/S1070428010060023
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- Article
23
Quantum-chemical study on conformations of molecular complexes formed by 2-methyl-1,3,2-dioxaborinane with methylamine.
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- Russian Journal of Organic Chemistry, 2009, v. 45, n. 10, p. 1437, doi. 10.1134/S1070428009100029
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- Article
24
Converging self-consistent field equations in quantum chemistry ? recent achievements and remaining challenges.
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- Modélisation Mathématique et Analyse Numérique, 2007, v. 41, n. 2, p. 281, doi. 10.1051/m2an:2007022
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- Article
25
Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory.
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- Molecular Physics, 2007, v. 105, n. 1, p. 101, doi. 10.1080/00268970601135784
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- Article
26
Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions.
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- Molecular Physics, 2006, v. 104, n. 18, p. 2945, doi. 10.1080/00268970600899018
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- Article
27
High electron affinities of bicyclo[ n , n , 0]perfluoroalkanes.
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- Molecular Physics, 2006, v. 104, n. 8, p. 1311, doi. 10.1080/00268970500525911
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- Article
28
The X 2 Π and A 2 Σ + states of FH + , ClH + and BrH + : theoretical study of their g -factors and fine/hyperfine structures.
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- Molecular Physics, 2006, v. 104, n. 3, p. 429, doi. 10.1080/00268970500404380
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- Article
29
Neutral and ionic dopants in helium clusters: interaction forces for the and complexes.
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- Molecular Physics, 2005, v. 103, n. 24, p. 3223, doi. 10.1080/00268970500190963
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- Article
30
Low-lying excited states and photodissociation studies of cis -BrONO.
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- Molecular Physics, 2005, v. 103, n. 17, p. 2375, doi. 10.1080/00268970500105078
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31
Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets.
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- Molecular Physics, 2005, v. 103, n. 2/3, p. 345, doi. 10.1080/00268970512331317264
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- Article
32
Saccharin: a combined experimental and computational thermochemical investigation of a sweetener and sulfonamide.
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- Molecular Physics, 2005, v. 103, n. 2/3, p. 221, doi. 10.1080/00268970512331316175
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- Article
33
SiH 2 , a critical study.
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- Molecular Physics, 2004, v. 102, n. 23/24, p. 2597, doi. 10.1080/00268970412331293802
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- Article
34
A study of basis set imbalance effects on the calculation of intramolecular potentials for van der Waals systems.
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- Molecular Physics, 2002, v. 100, n. 24, p. 3867, doi. 10.1080/0026897021000034495
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- Article
35
A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell (X[sup 2] Σ[sup +]) molecules BaF and YbF.
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- Molecular Physics, 2002, v. 100, n. 4, p. 499, doi. 10.1080/00268970110090520
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- Article
36
A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell (X[sup 2] Sigma[sup +] ) molecules BeF, MgF, CaF and Srf.
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- Molecular Physics, 2000, v. 98, n. 7, p. 401, doi. 10.1080/00268970009483305
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- Article
37
A comparison of finite basis set and finite difference Hartree-Fock calculations for the open shell (X2Sigma+), species BeF, BO, CN and N+2.
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- Molecular Physics, 1999, v. 96, n. 10, p. 1559, doi. 10.1080/00268979909483098
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- Publication type:
- Article
38
Third-order dispersion coefficients for H(1s)-H(1s) system.
- Published in:
- Molecular Physics, 1999, v. 96, n. 5, p. 863, doi. 10.1080/002689799165251
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- Article
39
A comparison of finite basis set and finite difference Hartree-Fock calculations for the InF and TlF molecules.
- Published in:
- Molecular Physics, 1998, v. 93, n. 5, p. 713, doi. 10.1080/002689798168736
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- Article
40
The tellurium dimer and its anion.
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- Molecular Physics, 1997, v. 92, n. 3, p. 463, doi. 10.1080/002689797170202
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- Article
41
BSSE-free second-order intermolecular perturbation theory.
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- Molecular Physics, 1997, v. 92, n. 3, p. 503, doi. 10.1080/00268979709482122
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- Publication type:
- Article
42
Statistical-like signature of molecular basis sets.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3794-5
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- Article
43
Distributed Gaussian orbitals for the description of electrons in an external potential.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3749-x
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- Article
44
First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3273-4
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- Article
45
Density functional study of bare gold clusters: the ten-vertex neutral system.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4585, doi. 10.1007/s00894-013-1967-9
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- Article
46
Assessing modern GGA functionals for solids.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2791, doi. 10.1007/s00894-012-1646-2
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- Article
47
XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4081, doi. 10.1007/s00894-012-1409-0
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- Article
48
Theoretical investigation on the heats of formation and detonation performance in polydinitroaminocubanes.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4217, doi. 10.1007/s00894-012-1430-3
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- Article
49
Theoretical study of the interaction between 5-methylcytosine and acrylamide.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4447, doi. 10.1007/s00894-012-1426-z
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- Article
50
Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2265, doi. 10.1007/s00894-010-0944-9
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- Publication type:
- Article