Works matching IS 00207608 AND DT 2000 AND VI 77 AND IP 1

Results: 48

Kohn-Sham studies of oxygen systems.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 336, doi. 10.1002/(SICI)1097-461X(2000)77:1<336::AID-QUA32>3.0.CO;2-U

By:

Politzer, Peter;
Lane, Pat

Publication type:

Article

Relativistic multireference Møller-Plesset perturbation theory calculations for siliconlike ions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 433, doi. 10.1002/(SICI)1097-461X(2000)77:1<433::AID-QUA43>3.0.CO;2-S

By:

Ishikawa, Yasuyuki;
Vilkas, Marius Jonas;
Koc, Konrad

Publication type:

Article

Benzene chromium tricarbonyl revisited: Theoretical study of the structure and dynamics of (η.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 152, doi. 10.1002/(SICI)1097-461X(2000)77:1<152::AID-QUA14>3.0.CO;2-Q

By:

Low, Arthur A.;
Hall, Michael B.

Publication type:

Article

Effect of spin contamination on the prediction of barrier heights by coupled-cluster theory: F+H.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 281, doi. 10.1002/(SICI)1097-461X(2000)77:1<281::AID-QUA25>3.0.CO;2-D

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

Michael C. Zerner.

Published in:: International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. ix, doi. 10.1002/(SICI)1097-461X(2000)77:1<IX::AID-QUA1>3.0.CO;2-Z
Publication type:: Article

Molecular photoexcitation in a medium: Density operator approach.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 367, doi. 10.1002/(SICI)1097-461X(2000)77:1<367::AID-QUA36>3.0.CO;2-8

By:

Micha, David A.;
Yi, Zhigang

Publication type:

Article

Additive NDDO-based atomic polarizability model.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 473, doi. 10.1002/(SICI)1097-461X(2000)77:1<473::AID-QUA47>3.0.CO;2-4

By:

Martin, Bodo;
Gedeck, Peter;
Clark, Timothy

Publication type:

Article

From hydrogen bond to bulk: Solvation analysis of the n-π* transition of formaldehyde in water.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 192, doi. 10.1002/(SICI)1097-461X(2000)77:1<192::AID-QUA18>3.0.CO;2-2

By:

Canuto, Sylvio;
Coutinho, Kaline

Publication type:

Article

Dissociation reaction of N.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 311, doi. 10.1002/(SICI)1097-461X(2000)77:1<311::AID-QUA29>3.0.CO;2-L

By:

Gagliardi, Laura;
Evangelisti, Stefano;
Bernhardsson, Anders;
Lindh, Roland;
Roos, Björn O.

Publication type:

Article

Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 27, doi. 10.1002/(SICI)1097-461X(2000)77:1<27::AID-QUA5>3.0.CO;2-6

By:

Vaart, Arjan van der;
Merz, Jr., Kenneth M.

Publication type:

Article

Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 82, doi. 10.1002/(SICI)1097-461X(2000)77:1<82::AID-QUA9>3.0.CO;2-3

By:

Daniels, Andrew D.;
Scuseria, Gustavo E.;
Farkas, Ödön;
Schlegel, H. Bernhard

Publication type:

Article

Vibrational model for electron transfer in the limit of small activation barriers.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 211, doi. 10.1002/(SICI)1097-461X(2000)77:1<211::AID-QUA20>3.0.CO;2-C

By:

Klimkāns, Agris;
Larsson, Sven

Publication type:

Article

Comparing electron-spin g-tensor results of first-row radicals with those of higher rows.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 324, doi. 10.1002/(SICI)1097-461X(2000)77:1<324::AID-QUA31>3.0.CO;2-1

By:

Bruna, Pablo J.;
Grein, Friedrich

Publication type:

Article

PM3(tm) parameterization using genetic algorithms.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 421, doi. 10.1002/(SICI)1097-461X(2000)77:1<421::AID-QUA42>3.0.CO;2-#

By:

Cundari, Thomas R.;
Deng, Jun;
Fu, Wentao

Publication type:

Article

Excitation energy trapping by the reaction center of Rhodobacter Sphaeroides.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 139, doi. 10.1002/(SICI)1097-461X(2000)77:1<139::AID-QUA13>3.0.CO;2-S

By:

Damjanović, Ana;
Ritz, Thorsten;
Schulten, Klaus

Publication type:

Article

Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 264, doi. 10.1002/(SICI)1097-461X(2000)77:1<264::AID-QUA24>3.0.CO;2-J

By:

Li, Jiabo;
Cramer, Christopher J.;
Truhlar, Donald G.

Publication type:

Article

Molecular shape, capacitance, and chemical hardness.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 358, doi. 10.1002/(SICI)1097-461X(2000)77:1<358::AID-QUA35>3.0.CO;2-D

By:

Sabin, John R.;
Trickey, S. B.;
Apell, S. Peter;
Oddershede, J.

Publication type:

Article

On the wanderings of a quantum chemist in the world of fusion power and politics.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 468, doi. 10.1002/(SICI)1097-461X(2000)77:1<468::AID-QUA46>3.0.CO;2-5

By:

Monkhorst, Hendrik J.

Publication type:

Article

Base properties of H.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 187, doi. 10.1002/(SICI)1097-461X(2000)77:1<187::AID-QUA17>3.0.CO;2-3

By:

Del Bene, Janet E.;
Watts, John D.

Publication type:

Article

Equilibrium structure of LiCCH.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 305, doi. 10.1002/(SICI)1097-461X(2000)77:1<305::AID-QUA28>3.0.CO;2-N

By:

Gauss, Jürgen;
Stanton, John F.

Publication type:

Article

Ab initio calculations of long-distance electron tunneling in organometallic systems of biological origin.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 16, doi. 10.1002/(SICI)1097-461X(2000)77:1<16::AID-QUA4>3.0.CO;2-D

By:

Stuchebrukhov, Alexei A.

Publication type:

Article

Quantum control of charge carriers in quantum wells.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 393, doi. 10.1002/(SICI)1097-461X(2000)77:1<393::AID-QUA39>3.0.CO;2-V

By:

Shuford, Kevin L.;
Krause, Jeffrey L.

Publication type:

Article

QCMEE study of the reductive half-reaction of glucose oxidase.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 71, doi. 10.1002/(SICI)1097-461X(2000)77:1<71::AID-QUA8>3.0.CO;2-A

By:

Jug, Karl;
Gerwens, Heiko

Publication type:

Article

Electron distributions in radicals.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 316, doi. 10.1002/(SICI)1097-461X(2000)77:1<316::AID-QUA30>3.0.CO;2-5

By:

Staroverov, Viktor N.;
Davidson, Ernest R.

Publication type:

Article

Generalized perturbational molecular orbital (PMO) theory.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 408, doi. 10.1002/(SICI)1097-461X(2000)77:1<408::AID-QUA41>3.0.CO;2-1

By:

Seo, Dong‐Kyun;
Papoian, Garegin;
Hoffmann, Roald

Publication type:

Article

Selective bond breaking in H+HOD reaction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 301, doi. 10.1002/(SICI)1097-461X(2000)77:1<301::AID-QUA27>3.0.CO;2-U

By:

Coutinho‐Neto, Mauricio;
Deumens, Erik;
Öhrn, Yngve

Publication type:

Article

Modeling donor/acceptor interactions: Combined roles of theory and computation.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 255, doi. 10.1002/(SICI)1097-461X(2000)77:1<255::AID-QUA23>3.0.CO;2-O

By:

Newton, Marshall D.

Publication type:

Article

A vibrational analysis with Fermi resonances for methoxy adsorption on Cu(111) using ab initio cluster calculations.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 350, doi. 10.1002/(SICI)1097-461X(2000)77:1<350::AID-QUA34>3.0.CO;2-O

By:

Head, John D.

Publication type:

Article

Theoretical characterization of a multifunctional electrooptical molecular device: Photochemical ring-opening mechanism of indolinospirobenzopyran.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 454, doi. 10.1002/(SICI)1097-461X(2000)77:1<454::AID-QUA45>3.0.CO;2-F

By:

Broo, Anders

Publication type:

Article

Solvation in simulated annealing and high-temperature molecular dynamics of proteins: A restrained water droplet model.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 174, doi. 10.1002/(SICI)1097-461X(2000)77:1<174::AID-QUA16>3.0.CO;2-C

By:

Sankararamakrishnan, R.;
Konvicka, K.;
Mehler, E. L.;
Weinstein, H.

Publication type:

Article

Energetics of the splitting of pyrimidine photodimers induced by electron transfer to rhodium(III) complexes. A quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 128, doi. 10.1002/(SICI)1097-461X(2000)77:1<128::AID-QUA12>3.0.CO;2-Z

By:

Rak, Janusz;
Voityuk, Alexander A.;
Rösch, Notker

Publication type:

Article

Bibliography of Michael C. Zerner.

Published in:: International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 3, doi. 10.1002/(SICI)1097-461X(2000)77:1<3::AID-QUA3>3.0.CO;2-I
Publication type:: Article

Algorithms for computing Franck-Condon overlap integrals.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 383, doi. 10.1002/(SICI)1097-461X(2000)77:1<383::AID-QUA38>3.0.CO;2-0

By:

Ruhoff, Peder Thusgaard;
Ratner, Mark A.

Publication type:

Article

Structure, spectra, and function of heme sites.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 54, doi. 10.1002/(SICI)1097-461X(2000)77:1<54::AID-QUA7>3.0.CO;2-6

By:

Loew, Gilda

Publication type:

Article

Atoms-in-molecules partitioning of a molecular density.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 403, doi. 10.1002/(SICI)1097-461X(2000)77:1<403::AID-QUA40>3.0.CO;2-9

By:

Cedillo, Andrés;
Chattaraj, Pratim K.;
Parr, Robert G.

Publication type:

Article

The singular coincidence of fluorescence spectra of the anionic and cationic species formed by the respective deprotonated and protonated pyrido-pyrrolo bases.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 118, doi. 10.1002/(SICI)1097-461X(2000)77:1<118::AID-QUA11>3.0.CO;2-4

By:

Del Valle, Juan Carlos;
Kasha, Michael;
Catalán, Javier

Publication type:

Article

Investigations of the excited-state properties of isocytosine: An ab initio approach.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 240, doi. 10.1002/(SICI)1097-461X(2000)77:1<240::AID-QUA22>3.0.CO;2-Z

By:

Shukla, M. K.;
Leszczynski, J.

Publication type:

Article

Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces: Comparative dipped adcluster model study.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 341, doi. 10.1002/(SICI)1097-461X(2000)77:1<341::AID-QUA33>3.0.CO;2-T

By:

Nakatsuji, Hiroshi;
Hu, Zhen‐Ming

Publication type:

Article

Zero-field splitting calculations based on semiempirical MR-CI wave functions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 446, doi. 10.1002/(SICI)1097-461X(2000)77:1<446::AID-QUA44>3.0.CO;2-J

By:

Mählmann, Jürgen;
Klessinger, Martin

Publication type:

Article

Local atomic and orbital reactivity indices from density functional calculations for hydrogen-bonded 1,2-dihydroxybenzene.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 161, doi. 10.1002/(SICI)1097-461X(2000)77:1<161::AID-QUA15>3.0.CO;2-L

By:

Vedernikova, I.;
Proynov, E.;
Salahub, D.;
Haemers, A.

Publication type:

Article

Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 291, doi. 10.1002/(SICI)1097-461X(2000)77:1<291::AID-QUA26>3.0.CO;2-7

By:

Ghanty, Tapan K.;
Davidson, Ernest R.

Publication type:

Article

Introduction: Michael C. Zerner.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 1, doi. 10.1002/(SICI)1097-461X(2000)77:1<1::AID-QUA2>3.0.CO;2-R

By:

Rösch, Notker;
Öhrn, Yngve

Publication type:

Article

Shannon entropy of chemical changes: S.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 376, doi. 10.1002/(SICI)1097-461X(2000)77:1<376::AID-QUA37>3.0.CO;2-3

By:

Hô, Minhhuy;
Schmider, Hartmut L.;
Weaver, Donald F.;
Smith, Vedene H.;
Sagar, Robin P.;
Esquivel, Rodolfo O.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 498, doi. 10.1002/(SICI)1097-461X(2000)77:1<498::AID-QUA48>3.0.CO;2-R
Publication type:: Article

Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 199, doi. 10.1002/(SICI)1097-461X(2000)77:1<199::AID-QUA19>3.0.CO;2-T

By:

Aida, M.;
Yamataka, H.;
Dupuis, M.

Publication type:

Article

Ab initio/LD studies of chemical reactions in solution: Reference free-energy surfaces for acylation reactions occurring in serine and cysteine proteases.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 44, doi. 10.1002/(SICI)1097-461X(2000)77:1<44::AID-QUA6>3.0.CO;2-A

By:

Štrajbl, Marek;
Florián, Jan;
Warshel, Arieh

Publication type:

Article

Hierarchical energy-based approach to protein-structure prediction: Blind-test evaluation with CASP3 targets.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 90, doi. 10.1002/(SICI)1097-461X(2000)77:1<90::AID-QUA10>3.0.CO;2-L

By:

Lee, Jooyoung;
Liwo, Adam;
Ripoll, Daniel R.;
Pillardy, Jaroslaw;
Saunders, Jeffrey A.;
Gibson, Kenneth D.;
Scheraga, Harold A.

Publication type:

Article

Proton transfer reactions in solution.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 221, doi. 10.1002/(SICI)1097-461X(2000)77:1<221::AID-QUA21>3.0.CO;2-6

By:

Jørgensen, Solvejg;
Mikkelsen, Kurt V.

Publication type:

Article