Works matching IS 00207608 AND DT 2003 AND VI 95 AND IP 4/5

Results: 34

Optimization of numerical orbitals in molecular MO-LCAO calculations.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 442, doi. 10.1002/qua.10781

By:

Talman, James D.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 346, doi. 10.1002/qua.10794
Publication type:: Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 345, doi. 10.1002/qua.10793

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Utility of chemical indices for transition structures of pericyclic reactions: Case study of the cope rearrangement.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 532, doi. 10.1002/qua.10782

By:

Isobe, Hiroshi;
Yamanaka, Shusuke;
Yamaguchi, Kizashi

Publication type:

Article

Quasilocal defects in regular planar networks: Categorization for molecular cones.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 600, doi. 10.1002/qua.10774

By:

Klein, D. J.

Publication type:

Article

Derivation and efficient implementation of a recursion formula to calculate harmonic FranckCondon factors for polyatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 643, doi. 10.1002/qua.10723

By:

Hazra, Anirban;
Nooijen, Marcel

Publication type:

Article

Energy relaxation dynamics and universal scaling laws in organic light-emitting diodes.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 521, doi. 10.1002/qua.10754

By:

Bittner, Eric R.;
Karabunarliev, Stoyan

Publication type:

Article

Spin correlation functions by generalized spin orbital density functional and multireference approaches.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 512, doi. 10.1002/qua.10753

By:

Yamanaka, S.;
Takeda, R.;
Kawakami, T.;
Nakano, S.;
Yamaki, D.;
Yamada, S.;
Nakata, K.;
Sakuma, T.;
Takada, T.;
Yamaguchi, K.

Publication type:

Article

Monte Carlo Wave Function (MCWF) approach to dissipative quantum systems interacting with a single-mode quantized field.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 461, doi. 10.1002/qua.10752

By:

Nakano, Masayoshi;
Yamaguchi, Kizashi

Publication type:

Article

n-Electron problem and its formulation in terms of k-particle density cumulants.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 404, doi. 10.1002/qua.10751

By:

Kutzelnigg, Werner

Publication type:

Article

Electronic and charge aspects of potential endocrine disruptors: Applications to pharmacological clustering.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 365, doi. 10.1002/qua.10755

By:

King, James W.;
Molnar, Stephen P.

Publication type:

Article

Time-dependent density functional theory calculations of X-ray absorption.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 487, doi. 10.1002/qua.10703

By:

Rehr, J. J.;
Ankudinov, A. L.

Publication type:

Article

One- and two-exciton migration dynamics of a dendritic molecular aggregate.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 472, doi. 10.1002/qua.10702

By:

Takahata, Masahiro;
Nakano, Masayoshi;
Yamada, Satoru;
Yamaguchi, Kizashi

Publication type:

Article

Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 572, doi. 10.1002/qua.10688

By:

Ludwig, Valdemir;
Coutinho, Kaline;
Borin, Antonio Carlos;
Canuto, Sylvio

Publication type:

Article

Mechanism of phosphoryl transfer in kinases investigated by semiempirical calculations.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 479, doi. 10.1002/qua.10651

By:

Hutter, Michael C.;
Helms, Volkhard

Publication type:

Article

Study of decoherence in a NMR quantum computer using tetrafluoropyridine.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 554, doi. 10.1002/qua.10686

By:

Tei, Minaru;
Mizuno, Yoichi;
Manmoto, Yoshinori;
Sawae, Ryuichi;
Takarabe, Kenichi

Publication type:

Article

Generalized tight-binding approach for molecular electronics modeling.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 394, doi. 10.1002/qua.10675

By:

Zhang, X.‐G.;
Krstić, P. S.;
Butler, W. H.

Publication type:

Article

Crystal orbital study of polycarbonyl.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 638, doi. 10.1002/qua.10655

By:

Podeszwa, Rafał;
Bartlett, Rodney J.

Publication type:

Article

Retroengineering bacteriorhodopsins: Design of smart proteins by bionanotechnology.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 627, doi. 10.1002/qua.10654

By:

Renugopalakrishnan, V.;
Strzelczyk, A.;
Li, Pingzou;
Mokhnatyuk, A. A.;
Gursahani, Sachin H.;
Nagaraju, Mahesh;
Prabhakaran, M.;
Arjomandi, H.;
Lakka, Shoba L.

Publication type:

Article

Interface structures of IIIV semiconductor heterostructures.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 561, doi. 10.1002/qua.10687

By:

Kim, Seong‐Gon;
Kim, Sungho;
Shen, Jun;
Nosho, B. Z.;
Erwin, S. C.;
Whitman, L. J.

Publication type:

Article

Computational prediction of relative group polarizabilities.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 632, doi. 10.1002/qua.10639

By:

Jin, Ping;
Brinck, Tore;
Murray, Jane S.;
Politzer, Peter

Publication type:

Article

Quasiparticle approximations and electron propagator theory.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 593, doi. 10.1002/qua.10632

By:

Ortiz, J. V.

Publication type:

Article

Gray code and the initialization problem of NMR quantum computers.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 558, doi. 10.1002/qua.10631

By:

Sawae, Ryuichi;
Sakata, Toshio;
Tei, Minaru;
Takarabe, Kenichi;
Manmoto, Yoshinori

Publication type:

Article

Global optimization of SixHy at the ab initio level via an iteratively parametrized semiempirical method.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 617, doi. 10.1002/qua.10630

By:

Ge, Yingbin;
Head, John D.

Publication type:

Article

Inclusion of Rydberg orbitals in semiempirical calculations on excited states?

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 580, doi. 10.1002/qua.10624

By:

Head, John D.

Publication type:

Article

Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 372, doi. 10.1002/qua.10619

By:

Ohta, Yasuhito;
Ohta, Koji;
Kinugawa, Kenichi

Publication type:

Article

Corollary to the HohenbergKohn theorem.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 387, doi. 10.1002/qua.10595

By:

Pan, Xiao‐Yin;
Sahni, Viraht

Publication type:

Article

Internal energy and magnetic moment of three-dimensional ferromagnets.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 451, doi. 10.1002/qua.10594

By:

Misra, Anirban;
Klein, D. J.;
Datta, Sambhu N.;
March, N. H.

Publication type:

Article

A novel method for generating approximate wavefunctions.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 424, doi. 10.1002/qua.10593

By:

Weiner, B.

Publication type:

Article

Binary phosphoruscarbon compounds: The series P4C3+8n.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 546, doi. 10.1002/qua.10592

By:

Claeyssens, Frederik;
Oliva, Josep M.;
May, Paul W.;
Allan, Neil L.

Publication type:

Article

Semiempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 455, doi. 10.1002/qua.10590

By:

Wu, Jian;
Schmalz, T. G.;
Klein, D. J.

Publication type:

Article

Further observations of projectile-z dependence in target parameters of modified BetheBloch theory.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 504, doi. 10.1002/qua.10589

By:

Porter, L. E.

Publication type:

Article

Spin-polarized fully relativistic linear combinations of Gaussian-type orbitals calculations for fcc plutonium (This work was performed under the auspices of the U.S. Department of Energy.).

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 380, doi. 10.1002/qua.10588

By:

Boettger, Jonathan Carl

Publication type:

Article

Computation of STM images of carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2003, v. 95, n. 4/5, p. 493, doi. 10.1002/qua.10587

By:

Lambin, P.;
Márk, G. I.;
Meunier, V.;
Biró, L. P.

Publication type:

Article

Works matching IS 00207608 AND DT 2003 AND VI 95 AND IP 4/5

Optimization of numerical orbitals in molecular MO-LCAO calculations.

List of participants.

Introduction.

Utility of chemical indices for transition structures of pericyclic reactions: Case study of the cope rearrangement.

Quasilocal defects in regular planar networks: Categorization for molecular cones.

Derivation and efficient implementation of a recursion formula to calculate harmonic FranckCondon factors for polyatomic molecules.

Energy relaxation dynamics and universal scaling laws in organic light-emitting diodes.

Spin correlation functions by generalized spin orbital density functional and multireference approaches.

Monte Carlo Wave Function (MCWF) approach to dissipative quantum systems interacting with a single-mode quantized field.

n-Electron problem and its formulation in terms of k-particle density cumulants.

Electronic and charge aspects of potential endocrine disruptors: Applications to pharmacological clustering.

Time-dependent density functional theory calculations of X-ray absorption.

One- and two-exciton migration dynamics of a dendritic molecular aggregate.

Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments.

Mechanism of phosphoryl transfer in kinases investigated by semiempirical calculations.

Study of decoherence in a NMR quantum computer using tetrafluoropyridine.

Generalized tight-binding approach for molecular electronics modeling.

Crystal orbital study of polycarbonyl.

Retroengineering bacteriorhodopsins: Design of smart proteins by bionanotechnology.

Interface structures of IIIV semiconductor heterostructures.

Computational prediction of relative group polarizabilities.

Quasiparticle approximations and electron propagator theory.

Gray code and the initialization problem of NMR quantum computers.

Global optimization of Si<sub>x</sub>H<sub>y</sub> at the ab initio level via an iteratively parametrized semiempirical method.

Inclusion of Rydberg orbitals in semiempirical calculations on excited states?

Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory.

Corollary to the HohenbergKohn theorem.

Internal energy and magnetic moment of three-dimensional ferromagnets.

A novel method for generating approximate wavefunctions.

Binary phosphoruscarbon compounds: The series P<sub>4</sub>C<sub>3+8n</sub>.

Semiempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings.

Further observations of projectile-z dependence in target parameters of modified BetheBloch theory.

Spin-polarized fully relativistic linear combinations of Gaussian-type orbitals calculations for fcc plutonium (This work was performed under the auspices of the U.S. Department of Energy.).

Computation of STM images of carbon nanotubes.