Works matching DE "GAUSSIAN basis sets (Quantum mechanics)"
Results: 107
Class-prior estimation for learning from positive and unlabeled data.
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- Machine Learning, 2017, v. 106, n. 4, p. 463, doi. 10.1007/s10994-016-5604-6
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Design of elliptic curve cryptoprocessors over GF(2<sup>163</sup>) using the Gaussian normal basis.
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- Revista Ingeniería e Investigación, 2014, v. 34, n. 2, p. 55, doi. 10.15446/ing.investig.v34n2.40542
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Numerical solution of fractional elliptic PDE's by the collocation method.
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- Applications & Applied Mathematics, 2017, v. 12, n. 1, p. 470
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Adiabatic and quasi-diabatic investigation of the strontium hydride cation SrH<sup>+</sup>: structure, spectroscopy, and dipole moments.
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- Canadian Journal of Physics, 2016, v. 94, n. 9, p. 791, doi. 10.1139/cjp-2015-0801
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Theoretical calculation of the electronic states with spin–orbit effects of the molecule LiCs.
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- Canadian Journal of Physics, 2009, v. 87, n. 10, p. 1079, doi. 10.1139/P09-070
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Systematic trends in electronic properties of alkali hydrides.
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- Canadian Journal of Physics, 2009, v. 87, n. 5, p. 543, doi. 10.1139/P09-005
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Modeling equilibrium and kinetics of metal uptake by algal biomass in continuous stirred and packed bed adsorbers.
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- Adsorption, 2007, v. 13, n. 5/6, p. 587, doi. 10.1007/s10450-007-9029-1
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Analysis of output characteristics of the actively Q-switched intracavity optical parametric oscillator considering Gaussian distribution of intracavity photon densities.
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- Journal of Modern Optics, 2008, v. 55, n. 8, p. 1267, doi. 10.1080/09500340701642254
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Non-Gaussian ancilla states for continuous variable quantum computation via Gaussian maps.
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- Journal of Modern Optics, 2007, v. 54, n. 6, p. 855, doi. 10.1080/09500340601101575
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Wave packet evolution of damped oscillator with a time dependent linear potential.
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- Latin-American Journal of Physics Education, 2010, v. 4, n. 2, p. 331
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Joint estimation of causal effects from observational and intervention gene expression data.
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- BMC Systems Biology, 2013, v. 7, n. 1, p. 2, doi. 10.1186/1752-0509-7-111
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Adaptive Dual Control of Discrete-Time Lqg Problems with Unknown-But-Bounded Parameter.
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- Asian Journal of Control, 2015, v. 17, n. 3, p. 942, doi. 10.1002/asjc.942
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THE RADIATIVE LEPTON FLAVOR VIOLATING DECAYS IN THE SPLIT FERMION SCENARIO IN THE TWO-HIGGS DOUBLET MODEL.
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- Modern Physics Letters A, 2007, v. 22, n. 11, p. 819, doi. 10.1142/S0217732307021238
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Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2583, doi. 10.1002/jcc.21262
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Majorana neutrinos in rare meson decays.
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- Physics of Atomic Nuclei, 2006, v. 69, n. 3, p. 475, doi. 10.1134/S1063778806030100
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Continuous-variable quantum identity authentication based on quantum teleportation.
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- Quantum Information Processing, 2016, v. 15, n. 6, p. 2605, doi. 10.1007/s11128-016-1283-2
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Electronic stopping power from time-dependent density-functional theory in Gaussian basis.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 8, p. 1, doi. 10.1140/epjb/e2018-90289-y
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Thermodynamics of Gaussian Fluctuations and Paraconductivity in Layered Superconductors.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2000, v. 14, n. 32, p. 3831, doi. 10.1142/S0217979200001680
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Gait recognition based on sparse linear subspace.
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- IET Image Processing (Wiley-Blackwell), 2021, v. 15, n. 12, p. 2761, doi. 10.1049/ipr2.12260
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Dynamics of binary Bose-Einstein condensate via Ehrenfest like equations: appearance of almost shape invariant states.
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- European Physical Journal D (EPJ D), 2017, v. 71, n. 11, p. 1, doi. 10.1140/epjd/e2017-80012-3
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A correlation study of small silver clusters.
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- European Physical Journal D (EPJ D), 2003, v. 22, n. 2, p. 217, doi. 10.1140/epjd/e2003-00014-0
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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.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 866, doi. 10.1139/cjc-2012-0548
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Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn-Sham potential basis sets.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 907, doi. 10.1139/cjc-2012-0485
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Nonempirical density-functional theory for van der Waals interactions.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1057, doi. 10.1139/V10-073
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Diagnostics of molecular orbital quality.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 754, doi. 10.1139/V10-039
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Gaussian basis sets for the atoms from K through Xe.
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- Canadian Journal of Chemistry, 2001, v. 79, n. 2, p. 121, doi. 10.1139/v01-009
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QM-MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 9, p. 1, doi. 10.1007/s00214-018-2305-1
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Multipole moments from the partition–expansion method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1406-0
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Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 8, p. 1, doi. 10.1007/s00214-013-1380-6
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Sapporo-(DKH3)- nZP ( n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1363-7
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Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1339-7
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Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1257-0
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Core correlating basis functions for elements 31-118.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1217-8
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Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1111-4
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On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 127, doi. 10.1007/s00214-008-0492-x
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Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 429, doi. 10.1007/s00214-007-0398-z
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 491, doi. 10.1007/s00214-006-0175-4
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 483, doi. 10.1007/s00214-006-0174-5
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Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 587, doi. 10.1007/s00214-007-0250-5
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Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 441, doi. 10.1007/s00214-006-0126-0
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Gaussian basis sets for CO<sub>2</sub> molecule generated with the molecular improved generator coordinate Hartree-Fock method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 2, p. 69, doi. 10.1007/s00214-004-0617-9
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Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 5/6, p. 394, doi. 10.1007/s00214-004-0595-y
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5delements Hf-Hg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 5/6, p. 403, doi. 10.1007/s00214-004-0607-y
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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.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 414, doi. 10.1007/s00214-003-0543-2
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Rationalization of the optical rotatory power of chiral molecules into atomic terms: a study of N<sub>2</sub>H<sub>4</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 428, doi. 10.1007/s00214-003-0498-3
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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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PSI3: An open-source Ab Initio electronic structure package.
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1610, doi. 10.1002/jcc.20573
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Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
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- Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1970, doi. 10.1002/jcc.20500
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Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
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- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 61, doi. 10.1002/jcc.20321
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Microscopic description of diffractive deuteron breakup by He nuclei.
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- Physics of Atomic Nuclei, 2016, v. 79, n. 3, p. 335, doi. 10.1134/S1063778816020101
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- Article