Works matching IS 00207608 AND DT 2005 AND VI 102 AND IP 5

Results: 53

Construction of accurate Kohn–Sham potentials for the lowest states of the helium atom: Accurate test of the ionization‐potential theorem.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 1010, doi. 10.1002/qua.20530

By:

Lindgren, I.;
Salomonson, S.;
Möller, F.

Publication type:

Article

From quantum chemistry and the classical theory of polar liquids to continuum approximations in molecular mechanics calculationsThis paper is dedicated to Dr. John Pople, whose work made such a signal contribution to transforming quantum chemistry from an esoteric specialty to a standard component of the chemist's toolbox.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 986, doi. 10.1002/qua.20526

By:

Hassan, Sergio A.;
Mehler, Ernest L.

Publication type:

Article

Valence and valence–core interactions in transition‐metal diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 866, doi. 10.1002/qua.20525

By:

Boudreaux, Edward A.;
Baxter, Eric

Publication type:

Article

Nonadiabatic evolution of electronic states by electron nuclear dynamics theory.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 869, doi. 10.1002/qua.20505

By:

Hagelberg, Frank

Publication type:

Article

Spin structure and properties of the correlation matrices corresponding to pure spin states: Controlling the S‐representability of these matrices.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 629, doi. 10.1002/qua.20487

By:

Alcoba, D. R.;
Valdemoro, C.

Publication type:

Article

TDDFT from molecules to solids: The role of long‐range interactions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 684, doi. 10.1002/qua.20486

By:

Sottile, Francesco;
Bruneval, Fabien;
Marinopoulos, A. G.;
Dash, L. K.;
Botti, Silvana;
Olevano, Valerio;
Vast, Nathalie;
Rubio, Angel;
Reining, Lucia

Publication type:

Article

A molecular dynamics study on liquid 1‐octanol. Part 3. Evaluating octanol/water partition coefficients of novel thrombin inhibitors via free‐energy perturbationsThis article contains supplementary material available via the Internet at http://www.interscience.wiley.com/jpages/0020‐7608/suppmat.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 542, doi. 10.1002/qua.20485

By:

Fernandes De Oliveira, César Augusto;
Werneck Guimarães, Cristiano Ruch;
De Mello, Heloisa;
Echevarria, Aurea;
De Alencastro, Ricardo Bicca

Publication type:

Article

Theoretical principles of single‐molecule electronics: A chemical and mesoscopic view.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 911, doi. 10.1002/qua.20484

By:

Xue, Yongqiang;
Ratner, Mark A.

Publication type:

Article

Improvement of X‐ray diffraction geometries of water physisorbed in zeolites on the basis of periodic Hartree–Fock calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 971, doi. 10.1002/qua.20463

By:

Larin, A. V.;
Trubnikov, D. N.;
Vercauteren, D. P.

Publication type:

Article

Can the Fulleride superconducting model (FSM) be extended?

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 880, doi. 10.1002/qua.20473

By:

Squire, R. H.

Publication type:

Article

Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 724, doi. 10.1002/qua.20466

By:

Wang, Yixuan;
Balbuena, Perla B.

Publication type:

Article

Memory formulas for perturbations in time‐dependent density functional theory.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 573, doi. 10.1002/qua.20465

By:

Maitra, Neepa T.

Publication type:

Article

A theoretical study of vibrational properties of neutral and cationic B12 clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 656, doi. 10.1002/qua.20464

By:

Lau, Kah Chun;
Deshpande, Mrinalini;
Pandey, Ravindra

Publication type:

Article

Density functional study of the heme moiety of cytochrome cDedicated to the memory of Sir John Pople, FRS, Nobel Prize, Chemistry, 1998, for his pioneering contributions to Quantum Chemistry.In memory of Ms. Manoranjitham Renugopalakrishnan.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 1002, doi. 10.1002/qua.20483

By:

Kumar, Anil;
Mishra, P. C.;
Verma, C. S.;
Renugopalakrishnan, V.

Publication type:

Article

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 820, doi. 10.1002/qua.20462

By:

Quintanar, Carlos;
Caballero, Reyna;
Castaño, V. M.

Publication type:

Article

The Stark effect in atomic Rydberg states through a quantum defect approach.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 956, doi. 10.1002/qua.20461

By:

Menéndez, J. M.;
Martín, I.;
Velasco, A. M.

Publication type:

Article

The use of elementary reaction coordinates in the search for conical intersections.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 961, doi. 10.1002/qua.20460

By:

Haas, Yehuda;
Cogan, Semyon;
Zilberg, Shmuel

Publication type:

Article

Electronic properties of small bimetallic LinCum (n, m ≤ 4) clusters. A comparison with Lin and Cun clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 498, doi. 10.1002/qua.20459

By:

Fuentealba, Patricio;
Padilla‐Campos, Luis

Publication type:

Article

Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 888, doi. 10.1002/qua.20451

By:

Tu, Yaoquan;
Laaksonen, Aatto

Publication type:

Article

In memory of John A. Pople (1925–2004).

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 471, doi. 10.1002/qua.20445

By:

Öhrn, N. Yngve;
Sabin, John R.

Publication type:

Article

Theoretical investigation of the mechanism of the intermolecular proton transfer in carbanion [1.1]ferrocenophane.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 847, doi. 10.1002/qua.20456

By:

Broo, Anders

Publication type:

Article

MCD of non‐aromatic cyclic π‐electron systems. Part 6: Pentalenes and heptalenes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 925, doi. 10.1002/qua.20453

By:

Fleischhauer, Jörg;
Raabe, Gerhard;
Klingensmith, Kenneth A.;
Höweler, Udo;
Chatterjee, Prabir K.;
Hafner, Klaus;
Vogel, Emanuel;
Michl, Josef

Publication type:

Article

Statistical atomic models with complete neglect of differential overlap for the study of free and confined systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 897, doi. 10.1002/qua.20452

By:

Cruz, S. A.;
Díaz‐García, C.;
Covarrubias, G.

Publication type:

Article

Low‐energy (0.1 eV) electron attachment S—S bond cleavage assisted by Coulomb stabilization.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 838, doi. 10.1002/qua.20449

By:

Sawicka, Agnieszka;
Berdys‐Kochańska, Joanna;
Skurski, Piotr;
Simons, Jack

Publication type:

Article

Spectral properties of minimal‐basis‐set orbitals: Implications for molecular electronic continuum states.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 948, doi. 10.1002/qua.20455

By:

Langhoff, P. W.;
Winstead, C. L.

Publication type:

Article

Gegenbauer expansions for three‐electron integralsIt is with great respect and appreciation that I dedicate this contribution to the memory of John A. Pople, whom I knew for some 40 years. His insights and perseverance have been an inspiration to us all.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 940, doi. 10.1002/qua.20454

By:

Harris, Frank E.

Publication type:

Article

Elongation method with cutoff technique for linear SCF scaling.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 785, doi. 10.1002/qua.20448

By:

Korchowiec, Jacek;
Gu, Feng Long;
Imamura, Akira;
Kirtman, Bernard;
Aoki, Yuriko

Publication type:

Article

Model density approach to the Kohn–Sham problem: Efficient extension of the density fitting technique.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 743, doi. 10.1002/qua.20447

By:

Birkenheuer, Uwe;
Gordienko, Aleksei B.;
Nasluzov, Vladimir A.;
Fuchs‐Rohr, Monika K.;
Rösch, Notker

Publication type:

Article

Geometry, transition states, and vibrational spectra of boron isostere of N‐methylacetamide by ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 734, doi. 10.1002/qua.20446

By:

Malde, Alpeshkumar;
Khedkar, Santosh;
Coutinho, Evans;
Saran, Anil

Publication type:

Article

DFT study of surface reactivity of CX3I (X=H and F) with CH2I2 to form CH2=CX2 on the Ag(111) surface.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 858, doi. 10.1002/qua.20450

By:

Lin, Jyh Shing;
Chou, Wen‐Chi

Publication type:

Article

Moments of the electron momentum density: Requirements for ab initio and density functional theory calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 673, doi. 10.1002/qua.20444

By:

Hart, James R.;
Thakkar, Ajit J.

Publication type:

Article

Ab initio NMR study of the isomeric hydrogen‐bonded methanol–water complexes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 554, doi. 10.1002/qua.20437

By:

Fileti, Eudes E.;
Canuto, Sylvio

Publication type:

Article

Laser control of proton motion in porphyrin derivative.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 665, doi. 10.1002/qua.20443

By:

Nishikawa, K.;
Ito, T.;
Sugimori, K.;
Ohta, Y.;
Nagao, H.

Publication type:

Article

Convergence enhancement in the iterative solution of the second‐order contracted Schrödinger equation.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 620, doi. 10.1002/qua.20441

By:

Alcoba, D. R.;
Casquero, F. J.;
Tel, L. M.;
Pérez‐Romero, E.;
Valdemoro, C.

Publication type:

Article

Refractive index and third‐order nonlinear susceptibility of C60 in the condensed phase calculated with the discrete solvent reaction field model.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 612, doi. 10.1002/qua.20440

By:

Jensen, L.;
Van Duijnen, Piet Th.

Publication type:

Article

Bonding of Cr and V in FeAl B2 phase.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 606, doi. 10.1002/qua.20439

By:

Fuks, D.;
Strutz, A.;
Kiv, A.

Publication type:

Article

Irreducible charge density matrices for analysis of many‐electron wave functions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 582, doi. 10.1002/qua.20438

By:

Luzanov, A. V.;
Prezhdo, O. V.

Publication type:

Article

Computational study of dimethyl phosphate anion and its complexes with water, magnesium, and calcium.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 645, doi. 10.1002/qua.20442

By:

Petrov, Anton S.;
Funseth‐Smotzer, Joni;
Pack, George R.

Publication type:

Article

Potential energy surfaces in Coulomb explosion of polyatomic molecules: Benzene and cyclohexane trications and acetylene dication.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 506, doi. 10.1002/qua.20436

By:

Mebel, A. M.;
Zyubina, T. S.;
Dyakov, Y. A.;
Bandrauk, A. D.;
Lin, S. H.

Publication type:

Article

Correlating the positional reactivity of a masked electrophilic center to the topology of the electron density.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 480, doi. 10.1002/qua.20435

By:

Price, Harry L.

Publication type:

Article

On the molecular structure that produces the phosphorescence of 7‐azaindoleThis article is gratefully dedicated to Professor John A. Pople, to whom I owe most of what I may have achieved in the area of Theoretical Chemistry.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 489, doi. 10.1002/qua.20434

By:

Catalán, J.

Publication type:

Article

Polaron‐induced conformation change in single polypyrrole chain: An intrinsic actuation mechanism.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 980, doi. 10.1002/qua.20433

By:

Lin, Xi;
Li, Ju;
Smela, Elisabeth;
Yip, Sidney

Publication type:

Article

Infrared spectra and dissociation pathways of the linear carbon–sulfur clusters CnS and SCnS (n ≤ 29): Theoretical calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 795, doi. 10.1002/qua.20422

By:

Wang, Haiyan;
Szczepanski, Jan;
Brucat, Philip;
Vala, Martin

Publication type:

Article

Theoretical study of structure of catalytic copper site in nitrite reductase.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 520, doi. 10.1002/qua.20386

By:

Källrot, Niklas;
Nilsson, Kristina;
Rasmussen, Torben;
Ryde, Ulf

Publication type:

Article

Ab initio analysis of electron currents in thioalkanes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 711, doi. 10.1002/qua.20384

By:

Seminario, Jorge M.;
Yan, Liuming

Publication type:

Article

Unrestricted Hartree–Fock then and now.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 602, doi. 10.1002/qua.20370

By:

Nesbet, R. K.

Publication type:

Article

Ground states of BeC and MgC: A comparative multireference Brillouin–Wigner coupled cluster and configuration interaction studyContribution to the special issue of Int. J. Quantum Chem. in memory of Professor John Pople.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 762, doi. 10.1002/qua.20379

By:

Teberekidis, Vasilios I.;
Kerkines, Ioannis S. K.;
Tsipis, Constantinos A.;
Čársky, Petr;
Mavridis, Aristides

Publication type:

Article

Ethyl anion preferred conformation.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 829, doi. 10.1002/qua.20398

By:

Goodman, Lionel;
Sauers, Ronald R.

Publication type:

Article

Does internal water influence electron tunneling in proteins? Example of cytochrome c oxidaseThe authors dedicate this work to the memory of John A. Pople, a pioneer in semiempirical methods of quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 473, doi. 10.1002/qua.20375

By:

Zheng, Xuehe;
Medvedev, Dmitry M.;
Stuchebrukhov, Alexei A.

Publication type:

Article

Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 102, n. 5, p. 565, doi. 10.1002/qua.20371

By:

Day, Mary Beth;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article