Geometries and electronic structures of GaSe, GaSe and their anions. Theoretical insights.
- Published in:
- European Physical Journal D (EPJ D), 2011, v. 63, n. 3, p. 351, doi. 10.1140/epjd/e2011-10706-3
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- Publication type:
- Article
Works matching DE "BASIS sets (Quantum mechanics)"
Results: 346
1
2
The nature of binding in the ground state of the scandium dimer.
- Published in:
- European Physical Journal D (EPJ D), 2011, v. 63, n. 2, p. 263, doi. 10.1140/epjd/e2010-10607-y
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- Publication type:
- Article
3
Physisorption and dissociative chemisorption of H on sub-nanosized Al $_{13}^{-}$ anion cluster: ab initio study.
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- European Physical Journal D (EPJ D), 2011, v. 61, n. 2, p. 397, doi. 10.1140/epjd/e2010-10389-2
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- Publication type:
- Article
4
Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions.
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- European Physical Journal D (EPJ D), 2011, v. 61, n. 3, p. 571, doi. 10.1140/epjd/e2011-10555-0
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- Publication type:
- Article
5
A cluster study of aluminum adsorption on Ga-rich GaAs(100)(2 × 1) and β (4 × 2) surfaces.
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- European Physical Journal D (EPJ D), 2005, v. 33, n. 3, p. 413, doi. 10.1140/epjd/e2005-00076-x
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- Article
6
Prediction of experimentally unknown r<sub>e</sub> distances of organic molecules from Dunning basis set extrapolations for ab initio post-HF calculations.
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- Journal of Physical Organic Chemistry, 2006, v. 19, n. 3, p. 196, doi. 10.1002/poc.1019
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- Publication type:
- Article
7
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
8
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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- Publication type:
- Article
9
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
10
A computational strategy exploiting genetic algorithms to recover color surface reflectance functions.
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- Neural Computing & Applications, 2007, v. 16, n. 1, p. 69, doi. 10.1007/s00521-006-0049-7
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- Publication type:
- Article
11
Determination of spin-orbit coupling contributions in the framework of density functional theory.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 912, doi. 10.1002/jcc.20847
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- Publication type:
- Article
12
Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 900, doi. 10.1002/jcc.20848
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- Publication type:
- Article
13
Hartree–Fock exchange fitting basis sets for H to Rn.
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- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 167, doi. 10.1002/jcc.20702
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- Publication type:
- Article
14
Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets.
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- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 225, doi. 10.1002/jcc.20782
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- Publication type:
- Article
15
Efficient bond function basis set for π-π interaction energies.
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- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 275, doi. 10.1002/jcc.20788
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- Publication type:
- Article
16
Electric field convergence versus atomic basis sets in all-siliceous zeolites.
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- Journal of Computational Chemistry, 2008, v. 29, n. 1, p. 130, doi. 10.1002/jcc.20775
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- Publication type:
- Article
17
Reply to “Comment on Aromatic-Backbone Interactions in Model α-Helical Peptides”.
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- Journal of Computational Chemistry, 2008, v. 29, n. 1, p. 4, doi. 10.1002/jcc.20868
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- Article
18
Comment on “Aromatic-Backbone Interactions in Model α-Helical Peptides” [Palermo et al., J Comput Chem 2007, 28, 1208].
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- Journal of Computational Chemistry, 2008, v. 29, n. 1, p. 1, doi. 10.1002/jcc.20869
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- Publication type:
- Article
19
A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2275, doi. 10.1002/jcc.20709
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- Publication type:
- Article
20
Accuracy of the three-body fragment molecular orbital method applied to Møller–Plesset perturbation theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1476, doi. 10.1002/jcc.20645
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- Publication type:
- Article
21
Vibrational corrections to geometries of transition metal complexes from density functional theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1531, doi. 10.1002/jcc.20678
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- Publication type:
- Article
22
Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1598, doi. 10.1002/jcc.20696
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- Publication type:
- Article
23
Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters.
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1572, doi. 10.1002/jcc.20662
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- Publication type:
- Article
24
Formation of 8-nitroguanine and 8-oxoguanine due to reactions of peroxynitrite with guanine.
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- Journal of Computational Chemistry, 2007, v. 28, n. 8, p. 1321, doi. 10.1002/jcc.20607
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- Publication type:
- Article
25
Can an OH radical form a strong hydrogen bond? A theoretical comparison with H<sub>2</sub>O.
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- Journal of Computational Chemistry, 2007, v. 28, n. 8, p. 1357, doi. 10.1002/jcc.20638
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- Publication type:
- Article
26
Diffuse functions in natural bond orbital analysis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 269, doi. 10.1002/jcc.20519
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- Publication type:
- Article
27
Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 478, doi. 10.1002/jcc.20559
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- Article
28
Convergence of third order correlation energy in atoms and molecules.
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- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 547, doi. 10.1002/jcc.20562
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- Publication type:
- Article
29
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1769, doi. 10.1002/jcc.20480
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- Publication type:
- Article
30
Analysis of the segmented contraction of basis functions using density matrix theory.
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1822, doi. 10.1002/jcc.20514
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- Article
31
Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties.
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- Journal of Computational Chemistry, 2006, v. 27, n. 4, p. 434, doi. 10.1002/jcc.20358
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- Publication type:
- Article
32
An augmented effective core potential basis set for the calculation of molecular polarizabilities.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1464, doi. 10.1002/jcc.20282
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- Publication type:
- Article
33
Investigations into the Mechanism of Solvolysis of 3-aryloxybenzisothiazoles.
- Published in:
- Croatica Chemica Acta, 2014, v. 87, n. 4, p. 363, doi. 10.5562/cca2478
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- Publication type:
- Article
34
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
35
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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- Publication type:
- Article
36
Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 38, p. 9122, doi. 10.1002/chem.201700928
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- Article
37
Saddle-type solenoidal basis sets.
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- Mathematical Notes, 2017, v. 101, n. 5/6, p. 960, doi. 10.1134/S0001434617050224
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- Article
38
Topological classification of structurally stable 3-diffeomorphisms with two-dimensional basis sets.
- Published in:
- Mathematical Notes, 2015, v. 97, n. 1/2, p. 304, doi. 10.1134/S0001434615010344
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- Article
39
A density functional theory study of the Cu ·(CO) n ( n = 1–3) complexes.
- Published in:
- Journal of Coordination Chemistry, 2015, v. 68, n. 9, p. 1528, doi. 10.1080/00958972.2015.1021343
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- Publication type:
- Article
40
On the Choice of a Distributed Basis Set in Calculations of Transition-Dipole Moments in the One-Determinant Approximation.
- Published in:
- Optics & Spectroscopy, 2018, v. 124, n. 6, p. 768, doi. 10.1134/S0030400X18060085
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- Publication type:
- Article
41
Potential and matrix elements of the hamiltonian of internal rotation in molecules in the basis set of Mathieu functions.
- Published in:
- Optics & Spectroscopy, 2015, v. 119, n. 2, p. 191, doi. 10.1134/S0030400X1508024X
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- Publication type:
- Article
42
Optimum basis sets of spherical Gaussian functions and their structure for high-precision calculations of the energies of molecules in the Hartree-Fock approximation.
- Published in:
- Optics & Spectroscopy, 2006, v. 100, n. 6, p. 807, doi. 10.1134/S0030400X06060014
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- Publication type:
- Article
43
Minimizing The 3D Solenoidal Basis Set in Method of Moments Based Volume Integral Equation.
- Published in:
- Applied Computational Electromagnetics Society Journal, 2013, v. 28, n. 10, p. 903
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- Publication type:
- Article
44
A quantum-chemical study on the selectivity of photolysis of azido groups in 2,4,6-triazido-3,5-dichloropyridine.
- Published in:
- High Energy Chemistry, 2009, v. 43, n. 4, p. 289, doi. 10.1134/S0018143909040080
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- Publication type:
- Article
45
Multireference explicitly correlated F12 theories.
- Published in:
- Molecular Physics, 2013, v. 111, n. 5, p. 607, doi. 10.1080/00268976.2013.779393
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- Publication type:
- Article
46
Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations.
- Published in:
- Molecular Physics, 2013, v. 111, n. 2, p. 167, doi. 10.1080/00268976.2012.709282
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- Publication type:
- Article
47
The search for a potentially new molecular species, SiAs: A theoretical contribution.
- Published in:
- Molecular Physics, 2012, v. 110, n. 24, p. 3085, doi. 10.1080/00268976.2012.697585
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- Publication type:
- Article
48
The NMR indirect nuclear spin–spin coupling constant of the HD molecule.
- Published in:
- Molecular Physics, 2012, v. 110, n. 19/20, p. 2611, doi. 10.1080/00268976.2012.729097
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- Publication type:
- Article
49
Accurate and efficient calculation of excited vibrational states from quartic potential energy surfaces.
- Published in:
- Molecular Physics, 2012, v. 110, n. 19/20, p. 2587, doi. 10.1080/00268976.2012.724183
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- Publication type:
- Article
50
On one-electron basis set extrapolation of atomic and molecular correlation energies.
- Published in:
- Molecular Physics, 2012, v. 110, n. 19/20, p. 2557, doi. 10.1080/00268976.2012.712163
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- Publication type:
- Article