Works matching DE "GAUSSIAN basis sets (Quantum mechanics)"

Results: 107

Class-prior estimation for learning from positive and unlabeled data.

Published in:

Machine Learning, 2017, v. 106, n. 4, p. 463, doi. 10.1007/s10994-016-5604-6

By:

Plessis, Marthinus;
Niu, Gang;
Sugiyama, Masashi

Publication type:

Article

Dynamics of binary Bose-Einstein condensate via Ehrenfest like equations: appearance of almost shape invariant states.

Published in:

European Physical Journal D (EPJ D), 2017, v. 71, n. 11, p. 1, doi. 10.1140/epjd/e2017-80012-3

By:

Pal, Sukla;
Bhattacharjee, Jayanta

Publication type:

Article

A correlation study of small silver clusters.

Published in:

European Physical Journal D (EPJ D), 2003, v. 22, n. 2, p. 217, doi. 10.1140/epjd/e2003-00014-0

By:

Huda, M.N.;
Raya, A. K.

Publication type:

Article

Fuzzy radial basis function network: a parallel design.

Published in:

Neural Computing & Applications, 2004, v. 13, n. 3, p. 261, doi. 10.1007/s00521-004-0431-2

By:

Mitra, Sushmita

Publication type:

Article

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.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 225, doi. 10.1002/jcc.20782

By:

Yasuji, Inada;
Orita, Hideo

Publication type:

Article

PSI3: An open-source Ab Initio electronic structure package.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1610, doi. 10.1002/jcc.20573

By:

Crawford, T. Daniel;
Sherrill, C. David;
Valeev, Edward F.;
Fermann, Justin T.;
King, Rollin A.;
Leininger, Matthew L.;
Brown, Shawn T.;
Janssen, Curtis L.;
Seidl, Edward T.;
Kenny, Joseph P.;
Allen, Wesley D.

Publication type:

Article

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.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 16, p. 1970, doi. 10.1002/jcc.20500

By:

Haiduke, Roberto L. A.;
da Silva, Albérico B. F.

Publication type:

Article

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.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 61, doi. 10.1002/jcc.20321

By:

Haiduke, Roberto L. A.;
Da Silva, Albérico B. F.

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:

Avery, John Scales;
Avery, James Emil

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:

Šulc, Miroslav;
Vaníček, Jiří

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:

Zhang, Song Bin;
Yeager, Danny L.

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:

Glushkov, V. N.;
Wilson, S.

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:

Machado, S. F.;
Camiletti, G. G.;
Neto, A. Canal;
Jorge, F. E.;
Jorge, Raquel S.

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:

Moy, Winton;
Kais, Sabre;
Serra, Pablo

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:

Aymar, M.;
Dulieu, O.

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:

Barbieri, P. L.;
Fantin, P. A.;
Jorge, F. E.

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:

Ugliengo, P.;
Busco, C.;
Civalleri, B.;
Zicovich-Wilson, C. M.

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:

Cuesta, I. García;
Jart&icute;n, R. Soriano;
de Merás, A. Sánchez;
Lazzeretti, P.

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:

Hubac, I.;
Mach, P.;
S. Wilson

Publication type:

Article

Comment.

Published in:

Molecular Physics, 2002, v. 100, n. 1, p. 75, doi. 10.1080/00268970110088910

By:

Schaefer III, Henry F.

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:

Handy, N. C.

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:

Shi, Qicun;
Kais, Sabre

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:

LIN, CHIA-MIN;
CHEUNG, KINGMAN

Publication type:

Article

THE RADIATIVE LEPTON FLAVOR VIOLATING DECAYS IN THE SPLIT FERMION SCENARIO IN THE TWO-HIGGS DOUBLET MODEL.

Published in:

Modern Physics Letters A, 2007, v. 22, n. 11, p. 819, doi. 10.1142/S0217732307021238

By:

Iltan, E. O.

Publication type:

Article

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:

Belov, N.;
Girichev, G.;
Oberhammer, H.

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:

Wen, Junqin;
Wang, Xiuhui

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:

Ma, Chang-Xing;
Tian, Lili

Publication type:

Article

Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3801-x

By:

Haskopoulos, Anastasios;
Maroulis, George;
Bancewicz, T.

Publication type:

Article

Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1621, doi. 10.1007/s00894-010-0797-2

By:

Lira, Fábio;
Souza Farias, Márcio;
Figueiredo, Antonio;
Santos Gil, Fábio;
Santos, Marcos;
Malheiros, Bruno;
Ferreira, João;
Pinheiro, José;
Treu-Filho, Oswaldo;
Kondo, Rogério

Publication type:

Article

Tests of a Deformable Core Plus Few-Nucleon Model.

Published in:

Few-Body Systems, 2014, v. 55, n. 2, p. 121, doi. 10.1007/s00601-013-0762-6

By:

Horiuchi, W.;
Suzuki, Y.

Publication type:

Article

Beryllium Atom from Weak to Strong Magnetic Fields.

Published in:

Few-Body Systems, 2012, v. 53, n. 3-4, p. 453, doi. 10.1007/s00601-012-0458-3

By:

Wang, X.;
Qiao, H.

Publication type:

Article

Four-Nucleon Scattering with a Correlated Gaussian Basis Method.

Published in:

Few-Body Systems, 2012, v. 52, n. 1-2, p. 97, doi. 10.1007/s00601-011-0266-1

By:

Aoyama, S.;
Arai, K.;
Suzuki, Y.;
Descouvemont, P.;
Baye, D.

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:

Skwara, Bartłomiej;
Bartkowiak, Wojciech;
Da Silva, Daniel Luiz

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:

Bauschlicher, Jr., Charles W.;
Lawson, John W.

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:

Dyall, Kenneth

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:

Dyall, Kenneth

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:

Hellweg, Arnim;
Hättig, Christof;
Höfener, Sebastian;
Klopper, Wim

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:

Dyall, Kenneth

Publication type:

Article

Gaussian basis sets for CO2 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:

Barreto, M.T.;
Muniz, E.P.;
Jorge, F.E.;
Cunha, A.G.

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:

Doll, K.;
Dovesi, R.;
Orlando, R.

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:

Dyall, Kenneth G.

Publication type:

Article

Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 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:

Lamanna, Ugo T.;
Guidotti, Carla;
Durante, Nicola;
Arrighini, Giovanni P.

Publication type:

Article

Rationalization of the optical rotatory power of chiral molecules into atomic terms: a study of N2H4.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 428, doi. 10.1007/s00214-003-0498-3

By:

Béccar Varela, M. P.;
Ferraro, M. B.;
Rial, D.

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:

Rau, Andrea;
Jaffrézic, Florence;
Nuel, Grégory

Publication type:

Article

Quasi-bound states, resonance tunnelling, and tunnelling times generated by twin symmetric barriers.

Published in:

Pramana: Journal of Physics, 2009, v. 73, n. 6, p. 969, doi. 10.1007/s12043-009-0173-x

By:

Maheswari, A. Uma;
Prema, P.;
Mahadevan, S.;
Shastry, C. S.

Publication type:

Article

Modeling equilibrium and kinetics of metal uptake by algal biomass in continuous stirred and packed bed adsorbers.

Published in:

Adsorption, 2007, v. 13, n. 5/6, p. 587, doi. 10.1007/s10450-007-9029-1

By:

VÃtor Vilar;
CidÃ¡lia Botelho;
Rui Boaventura

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:

Centoducatte, R;
de Castro, E VR;
Jorge, F E

Publication type:

Article

Majorana neutrinos in rare meson decays.

Published in:

Physics of Atomic Nuclei, 2006, v. 69, n. 3, p. 475, doi. 10.1134/S1063778806030100

By:

Ali, A.;
Borisov, A. V.;
Sidorova, M. V.

Publication type:

Article

Continuous-variable quantum identity authentication based on quantum teleportation.

Published in:

Quantum Information Processing, 2016, v. 15, n. 6, p. 2605, doi. 10.1007/s11128-016-1283-2

By:

Ma, Hongxin;
Huang, Peng;
Bao, Wansu;
Zeng, Guihua

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:

Sriramachandran, P.;
Shanmugavel, R.

Publication type:

Article