Works matching DE "GAUSSIAN basis sets (Quantum mechanics)"
Results: 105
A quantum chemical study of the structure and energy of β-diketonates. XVII. Internal rotation of radical substituents in β-diketonate molecules.
- Published in:
- Journal of Structural Chemistry, 2011, v. 52, n. 2, p. 234, doi. 10.1134/S0022476611020028
- By:
- Publication type:
- Article
Design of elliptic curve cryptoprocessors over GF(2<sup>163</sup>) using the Gaussian normal basis.
- Published in:
- Revista Ingeniería e Investigación, 2014, v. 34, n. 2, p. 55, doi. 10.15446/ing.investig.v34n2.40542
- By:
- Publication type:
- Article
Coulomb Sturmians as a basis for molecular calculations.
- Published in:
- Molecular Physics, 2012, v. 110, n. 15/16, p. 1593, doi. 10.1080/00268976.2012.658876
- By:
- Publication type:
- Article
Accelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation.
- Published in:
- Molecular Physics, 2012, v. 110, n. 9/10, p. 945, doi. 10.1080/00268976.2012.668971
- By:
- Publication type:
- Article
A complex scaled multiconfigurational time-dependent Hartree–Fock method for studying resonant states.
- Published in:
- Molecular Physics, 2012, v. 110, n. 9/10, p. 663, doi. 10.1080/00268976.2012.659225
- By:
- Publication type:
- Article
Joint estimation of causal effects from observational and intervention gene expression data.
- Published in:
- BMC Systems Biology, 2013, v. 7, n. 1, p. 2, doi. 10.1186/1752-0509-7-111
- By:
- Publication type:
- Article
A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn<sub>7</sub>)<sub>2</sub> complex - An entangled qubit pair candidate.
- Published in:
- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 866, doi. 10.1139/cjc-2012-0548
- By:
- Publication type:
- Article
Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn-Sham potential basis sets.
- Published in:
- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 907, doi. 10.1139/cjc-2012-0485
- By:
- Publication type:
- Article
Nonempirical density-functional theory for van der Waals interactions.
- Published in:
- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1057, doi. 10.1139/V10-073
- By:
- Publication type:
- Article
Diagnostics of molecular orbital quality.
- Published in:
- Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 754, doi. 10.1139/V10-039
- By:
- Publication type:
- Article
Gaussian basis sets for the atoms from K through Xe.
- Published in:
- Canadian Journal of Chemistry, 2001, v. 79, n. 2, p. 121, doi. 10.1139/v01-009
- By:
- Publication type:
- Article
QM-MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 9, p. 1, doi. 10.1007/s00214-018-2305-1
- By:
- Publication type:
- Article
Multipole moments from the partition–expansion method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1406-0
- By:
- Publication type:
- Article
Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 8, p. 1, doi. 10.1007/s00214-013-1380-6
- By:
- Publication type:
- Article
Sapporo-(DKH3)- nZP ( n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1363-7
- By:
- Publication type:
- Article
Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1339-7
- By:
- Publication type:
- Article
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1257-0
- By:
- Publication type:
- Article
Core correlating basis functions for elements 31-118.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1217-8
- By:
- Publication type:
- Article
Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1111-4
- By:
- Publication type:
- Article
On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 127, doi. 10.1007/s00214-008-0492-x
- By:
- Publication type:
- Article
Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 429, doi. 10.1007/s00214-007-0398-z
- By:
- Publication type:
- Article
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 491, doi. 10.1007/s00214-006-0175-4
- By:
- Publication type:
- Article
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 483, doi. 10.1007/s00214-006-0174-5
- By:
- Publication type:
- Article
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 587, doi. 10.1007/s00214-007-0250-5
- By:
- Publication type:
- Article
Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 441, doi. 10.1007/s00214-006-0126-0
- By:
- Publication type:
- Article
Gaussian basis sets for CO<sub>2</sub> molecule generated with the molecular improved generator coordinate Hartree-Fock method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 2, p. 69, doi. 10.1007/s00214-004-0617-9
- By:
- Publication type:
- Article
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 5/6, p. 394, doi. 10.1007/s00214-004-0595-y
- By:
- Publication type:
- Article
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5delements Hf-Hg.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 5/6, p. 403, doi. 10.1007/s00214-004-0607-y
- By:
- Publication type:
- Article
Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H<sub>2</sub>O, CH<sub>4</sub>, and NH<sub>3</sub> according to the TDHF theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 414, doi. 10.1007/s00214-003-0543-2
- By:
- Publication type:
- Article
Rationalization of the optical rotatory power of chiral molecules into atomic terms: a study of N<sub>2</sub>H<sub>4</sub>.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 428, doi. 10.1007/s00214-003-0498-3
- By:
- Publication type:
- Article
A Parametric Bootstrap Approach for Testing Equality of Inverse Gaussian Means Under Heterogeneity.
- Published in:
- Communications in Statistics: Simulation & Computation, 2009, v. 38, n. 6, p. 1153, doi. 10.1080/03610910902833470
- By:
- Publication type:
- Article
The Coulson-Fischer wave function: parametrisation using distributed Gaussian basis sets.
- Published in:
- Molecular Physics, 2009, v. 107, n. 21, p. 2299, doi. 10.1080/00268970903279025
- By:
- Publication type:
- Article
Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties.
- Published in:
- Molecular Physics, 2009, v. 107, n. 16, p. 1713, doi. 10.1080/00268970903042258
- By:
- Publication type:
- Article
Finite size scaling with gaussian basis sets.
- Published in:
- Molecular Physics, 2008, v. 106, n. 2-4, p. 203, doi. 10.1080/00268970701528714
- By:
- Publication type:
- Article
Calculations of transition and permanent dipole moments of heteronuclear alkali dimers NaK, NaRb and NaCs.
- Published in:
- Molecular Physics, 2007, v. 105, n. 11/12, p. 1733, doi. 10.1080/00268970701494016
- By:
- Publication type:
- Article
Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions.
- Published in:
- Molecular Physics, 2006, v. 104, n. 18, p. 2945, doi. 10.1080/00268970600899018
- By:
- Publication type:
- Article
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code.
- Published in:
- Molecular Physics, 2005, v. 103, n. 18, p. 2559, doi. 10.1080/00268970500180865
- By:
- Publication type:
- Article
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers.
- Published in:
- Molecular Physics, 2005, v. 103, n. 6-8, p. 789, doi. 10.1080/00268970512331340574
- By:
- Publication type:
- Article
A posteriori Brillouin-Wigner correction of limited multireference configuration interaction: analysis for an (H 2 ) 4 cluster model.
- Published in:
- Molecular Physics, 2003, v. 101, n. 23/24, p. 3493
- By:
- Publication type:
- Article
Comment.
- Published in:
- Molecular Physics, 2002, v. 100, n. 1, p. 75, doi. 10.1080/00268970110088910
- By:
- Publication type:
- Article
The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H[sub 2], LiH and H[sub 2]O.
- Published in:
- Molecular Physics, 2002, v. 100, n. 1, p. 77, doi. 10.1080/00268970110088929
- By:
- Publication type:
- Article
Finite size scaling for critical parameters of simple diatomic molecules.
- Published in:
- Molecular Physics, 2000, v. 98, n. 19, p. 1485, doi. 10.1080/00268970009483354
- By:
- Publication type:
- Article
RIGHT-HANDED SNEUTRINO CURVATON AND NON-GAUSSIANITY.
- Published in:
- Modern Physics Letters A, 2010, v. 25, n. 26, p. 2231, doi. 10.1142/S0217732310033542
- By:
- Publication type:
- Article
Theoretical calculation of the low laying electronic states of the molecular ion RbH<sup>+</sup>.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 4, p. 787, doi. 10.1002/qua.22001
- By:
- Publication type:
- Article
Spanning the Hilbert space with an even tempered Gaussian basis set.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 13, p. 2996, doi. 10.1002/qua.22090
- By:
- Publication type:
- Article
Segment-level probabilistic sequence kernel and segment-level pyramid match kernel based extreme learning machine for classification of varying length patterns of speech.
- Published in:
- International Journal of Speech Technology, 2019, v. 22, n. 1, p. 231, doi. 10.1007/s10772-018-09587-1
- By:
- Publication type:
- Article
Functional regression modeling via regularized Gaussian basis expansions.
- Published in:
- Annals of the Institute of Statistical Mathematics, 2009, v. 61, n. 4, p. 811, doi. 10.1007/s10463-007-0161-1
- By:
- Publication type:
- Article
Gait recognition based on sparse linear subspace.
- Published in:
- IET Image Processing (Wiley-Blackwell), 2021, v. 15, n. 12, p. 2761, doi. 10.1049/ipr2.12260
- By:
- Publication type:
- Article
On the effective temperature of large sunspot umbra using CrH sextets electronic state molecular lines.
- Published in:
- Astrophysics & Space Science, 2011, v. 336, n. 2, p. 379, doi. 10.1007/s10509-011-0788-5
- By:
- Publication type:
- Article
Electronic stopping power from time-dependent density-functional theory in Gaussian basis.
- Published in:
- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 8, p. 1, doi. 10.1140/epjb/e2018-90289-y
- By:
- Publication type:
- Article