Works matching IS 0026-8976 AND VI 105 AND IP 19-22 AND DT 2007

Results: 43

Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2475, doi. 10.1080/00268970701519762

By:

Aguilar-Mogas, A.;
Crehuet, R.;
Giménez, X.;
Bofill, J. M.

Publication type:

Article

Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2493, doi. 10.1080/00268970701537947

By:

Myung Won Lee;
Levchenko, Sergey V.;
Rappe, Andrew M.

Publication type:

Article

W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2499, doi. 10.1080/00268970701543572

By:

Karton, Amir;
Martin, Jan M. L.

Publication type:

Article

Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2507, doi. 10.1080/00268970701549389

By:

Neese, Frank

Publication type:

Article

Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2515, doi. 10.1080/00268970701549397

By:

Epifanovsky, Evgeny;
Krylov, Anna I.

Publication type:

Article

Ab initio rovibrational spectra of [image omitted], BeHD2+ and [image omitted].

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2527, doi. 10.1080/00268970701551872

By:

Page, Alister J.;
von Nagy-Felsobuki, Ellak I.

Publication type:

Article

Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2597, doi. 10.1080/00268970701598089

By:

Fekete, Z. A.;
Hoffmann, E. A.;
Körtvélyesi, T.;
Penke, B.

Publication type:

Article

Do the low-energy conformers of nerve agents (NAs) really have cholinesterase inhibition properties? Investigations of the low-energy conformers of acetylcholine and the two NAs sarin and soman.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2551, doi. 10.1080/00268970701570161

By:

Majumdar, D.;
Roszak, S.;
Leszczynski, J.

Publication type:

Article

Analytical nuclear gradients for the MP2-R12 method.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2565, doi. 10.1080/00268970701594013

By:

Kordel, E.;
Villani, C.;
Klopper, W.

Publication type:

Article

Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2577, doi. 10.1080/00268970701594021

By:

Han Myoung Lee;
Odde, Srinivas;
Byung Jin Mhin;
Seung Bum Suh;
Kim, Kwang S.

Publication type:

Article

The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2583, doi. 10.1080/00268970701598063

By:

Kadantsev, Eugene S.;
Klooster, Rob;
De Boeij, Paul L.;
Ziegler, Tom

Publication type:

Article

Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of [image omitted] from o-, m-, and p-chlorotoluene radical cations.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2541, doi. 10.1080/00268970701556749

By:

Seung-Joon Kim;
Chang-Ho Shin;
Seung Koo Shin

Publication type:

Article

The problematic case of (S)-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2607, doi. 10.1080/00268970701598097

By:

Crawford, T. Daniel;
Tam, Mary C.;
Abrams, Micah L.

Publication type:

Article

A new perspective on chemical and physical processes: the reaction force.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2619, doi. 10.1080/00268970701604663

By:

Toro-Labbé, A.;
Gutiérrez-Oliva, S.;
Murray, J. S.;
Politzer, P.

Publication type:

Article

Which masses are vibrating or rotating in a molecule?

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2627, doi. 10.1080/00268970701604671

By:

Kutzelnigg, Werner

Publication type:

Article

Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2649, doi. 10.1080/00268970701618416

By:

Nakai, Hiromi;
Ikabata, Yasuhiro;
Tsukamoto, Yasuhiro;
Imamura, Yutaka;
Miyamoto, Kaito;
Hoshino, Minoru

Publication type:

Article

Calculated stretching overtone levels and Darling-Dennison resonances in water: a triumph of simple theoretical approaches.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2659, doi. 10.1080/00268970701618424

By:

Matthews, Devin A.;
Vázquez, Juana;
Stanton, John F.

Publication type:

Article

A CAS-DFT study of fundamental degenerate and nearly degenerate systems.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2667, doi. 10.1080/00268970701618440

By:

Ukai, Takeshi;
Nakata, Kazuto;
Yamanaka, Shusuke;
Takada, Toshikazu;
Yamaguchi, Kizashi

Publication type:

Article

Pictures.

Published in:: Molecular Physics, 2007, v. 105, n. 19-22, p. 2437, doi. 10.1080/00268970701818073
Publication type:: Article

Comparison of models with distributed polarizable sites for describing water clusters.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2681, doi. 10.1080/00268970701620669

By:

Defusco, Albert;
Schofield, Daniel P.;
Jordan, Kenneth D.

Publication type:

Article

The mechanism of a barrierless reaction: hidden transition state and hidden intermediates in the reaction of methylene with ethene.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2697, doi. 10.1080/00268970701620677

By:

Hyun Joo;
Kraka, Elfi;
Quapp, Wolfgang;
Cremer, Dieter

Publication type:

Article

Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2719, doi. 10.1080/00268970701622277

By:

Sonnenberg, Jason L.;
Schlegel, H. Bernhard

Publication type:

Article

The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2731, doi. 10.1080/00268970701624687

By:

Distasio Jr., Robert A.;
Steele, Ryan P.;
Head-Gordon, Martin

Publication type:

Article

The lowest triplet electronic states of polyacenes and perfluoropolyacenes.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2743, doi. 10.1080/00268970701624695

By:

Xiuhui Zhang;
Qian-Shu Li;
Yaoming Xie;
Schaefer, Henry F.

Publication type:

Article

Local correlation methods with a natural localized molecular orbital basis.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2753, doi. 10.1080/00268970701628209

By:

Mata, Ricardo A.;
Werner, Hans-Joachim

Publication type:

Article

Ab initio kinetic prediction of branching rate constants for reactions of H atoms with CH3O and CH2OH.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2763, doi. 10.1080/00268970701630924

By:

Kun Xu;
Xu, Z. F.;
Lin, M. C.

Publication type:

Article

Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2777, doi. 10.1080/00268970701633126

By:

Elsohly, Adel M.;
Shaw, Cynthia L.;
Guice, Marlo E.;
Smith, Brittney D.;
Tschumper, Gregory S.

Publication type:

Article

Phonon-assisted transport of a reactive atom in the lattice of a solid metal catalyst.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2783, doi. 10.1080/00268970701635246

By:

Baird, James K.

Publication type:

Article

Structure and binding energies of the porphine dimer.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2793, doi. 10.1080/00268970701635543

By:

Mück-Lichtenfeld, Christian;
Grimme, Stefan

Publication type:

Article

Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2799, doi. 10.1080/00268970701642267

By:

Akama, Tomoko;
Fujii, Atsuhiko;
Kobayashi, Masato;
Nakai, Hiromi

Publication type:

Article

On the construction of hybrid potential energy functions for the treatment of local anharmonicity in molecular vibrations.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2805, doi. 10.1080/00268970701647969

By:

Schmidt, P. P.

Publication type:

Article

Second-order generalized Van Vleck perturbation theory calculations of potential energy curves for the dissociation of the C-H bond in methane.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2819, doi. 10.1080/00268970701651698

By:

Azenkeng, Alexander;
Khait, Yuriy G.;
Hoffmann, Mark R.

Publication type:

Article

Anharmonic force fields of bromofluoromethane.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2829, doi. 10.1080/00268970701684590

By:

Gambi, Alberto

Publication type:

Article

Péter Pulay, man and scientist.

Published in:: Molecular Physics, 2007, v. 105, n. 19-22, p. 2439, doi. 10.1080/00268970701584089
Publication type:: Article

Some comments on the DIIS method.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2839, doi. 10.1080/00268970701691611

By:

Shepard, Ron;
Minkoff, Michael

Publication type:

Article

Analytic evaluation of Raman intensities in coupled-cluster theory.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2447, doi. 10.1080/00268970701516412

By:

O'Neill, Darragh P.;
Kállay, Mihály;
Gauss, Jürgen

Publication type:

Article

Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2857, doi. 10.1080/00268970701724974

By:

Gaigeot, Marie-Pierre;
Martinez, Michaël;
Vuilleumier, Rodolphe

Publication type:

Article

High-order entropy measures and spin-free quantum entanglement for molecular problems.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2879, doi. 10.1080/00268970701725039

By:

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

Publication type:

Article

Binuclear manganese(II) complexes in biological systems.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2893, doi. 10.1080/00268970701747199

By:

Liu, S. B.;
Perera, L.;
Pedersen, L. G.

Publication type:

Article

The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2899, doi. 10.1080/00268970701749278

By:

Prascher, Brian P.;
Wilson, Angela K.

Publication type:

Article

Correlation energies for small magnesium clusters in comparison with bulk magnesium.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2849, doi. 10.1080/00268970701704794

By:

Voloshina, E.;
Paulus, B.

Publication type:

Article

Role of rotational entropy in benzyl isocyanide isomerization.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2919, doi. 10.1080/00268970701797418

By:

Jechow, Jason;
Ziegler, Tom

Publication type:

Article

Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2455, doi. 10.1080/00268970701519754

By:

Steele, Ryan P.;
Head-Gordon, Martin

Publication type:

Article