An exact second-order expression for the density functional theory correlation potential for molecules (English)
National licence
- New search for: Ivanov, Stanislav
- New search for: Bartlett, Rodney J.
- New search for: Ivanov, Stanislav
- New search for: Bartlett, Rodney J.
In:
The Journal of Chemical Physics
;
114
, 5
;
1952-1955
;
2001
- Article (Journal) / Electronic Resource
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Title:An exact second-order expression for the density functional theory correlation potential for molecules
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Contributors:Ivanov, Stanislav ( author ) / Bartlett, Rodney J. ( author )
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Published in:The Journal of Chemical Physics ; 114, 5 ; 1952-1955
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Publisher:
- New search for: American Institute of Physics
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Publication date:2001-02-01
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 114, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1949
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Crystal lattice of the cadmium alkanoate monolayer at the air/water interface investigated by polarization modulation infrared spectroscopyRen, Yanzhi / Iimura, Ken-ichi / Kato, Teiji et al. | 2001
- 1952
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An exact second-order expression for the density functional theory correlation potential for moleculesIvanov, Stanislav / Bartlett, Rodney J. et al. | 2001
- 1956
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Disclination renormalization of the disjoining pressure between walls bounding a nematic liquid crystalBraun, F. N. et al. | 2001
- 1958
-
Atom scattering from atomic surfactants: Collisions of argon with a dilute Bi:Ga solutionMorgan, Jason A. / Nathanson, Gilbert M. et al. | 2001
- 1962
-
Ultrafast time-resolved photoluminescence from novel metal–dendrimer nanocompositesVarnavski, O. / Ispasoiu, R. G. / Balogh, L. / Tomalia, D. / Goodson, T. et al. | 2001
- 1966
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Mirrorless optical bistability of an ultrathin glassy film built up of oriented J-aggregates: Effects of two-exciton states and exciton–exciton annihilationGlaeske, H. / Malyshev, V. A. / Feller, K.-H. et al. | 2001
- 1970
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Enhanced electric polarizability in metal C60 compounds: Formation of a sodium droplet on C60Dugourd, Ph. / Antoine, R. / Rayane, D. / Compagnon, I. / Broyer, M. et al. | 2001
- 1974
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Performance of CCSDT for first row AB/AB− diatomics: Dissociation energies and electron affinitiesSordo, J. A. et al. | 2001
- 1981
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Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theoryShamasundar, K. R. / Pal, Sourav et al. | 2001
- 1989
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Electron-impact vibrational excitation of polyatomic gases: Exploratory calculationsCascella, M. / Curik, R. / Gianturco, F. A. / Sanna, N. et al. | 2001
- 2001
-
Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamicsSanter, Mark / Manthe, Uwe / Stock, Gerhard et al. | 2001
- 2013
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Improved trial wave functions in quantum Monte Carlo: Application to acetylene and its dissociation fragmentsBarnett, R. N. / Sun, Zhiwei / Lester, W. A. et al. | 2001
- 2022
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New approach to the design of density functionalsPe´rez-Jime´nez, Angel J. / Moscardo´, Federico / Sancho-Garcı´a, Juan C. / Abia, Luis Pastor / San-Fabia´n, Emilio / Pe´rez-Jorda´, Jose´ M. et al. | 2001
- 2027
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Molecular dynamics analog of the reverse Monte Carlo methodTo´th, Gergely / Baranyai, Andra´s et al. | 2001
- 2036
-
Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methodsBeck, M. H. / Meyer, H.-D. et al. | 2001
- 2047
-
Irreducible Brillouin conditions and contracted Schro¨dinger equations for n-electron systems. I. The equations satisfied by the density cumulantsMukherjee, Debashis / Kutzelnigg, Werner et al. | 2001
- 2047
-
Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. I. The equations satisfied by the density cumulantsMukherjee, Debashis et al. | 2001
- 2062
-
Semiempirical models for image electrostatics. I. Bare external chargeRassolov, Vitaly A. / Ratner, Mark A. / Pople, John A. et al. | 2001
- 2067
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The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functionsDupuis, Michel / Marquez, Antonio et al. | 2001
- 2079
-
A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualizationHamprecht, Fred A. / Peter, Christine / Daura, Xavier / Thiel, Walter / van Gunsteren, Wilfred F. et al. | 2001
- 2090
-
Langevin stabilization of molecular dynamicsIzaguirre, Jesu´s A. / Catarello, Daniel P. / Wozniak, Justin M. / Skeel, Robert D. et al. | 2001
- 2099
-
The Jacobi–Wilson method: A new approach to the description of polyatomic moleculesLeforestier, C. / Viel, A. / Gatti, F. / Mun˜oz, C. / Iung, C. et al. | 2001
- 2106
-
Ab initio adiabatic dynamics involving excited states combined with Wigner distribution approach to ultrafast spectroscopy illustrated on alkali halide clustersHartmann, Michael / Pittner, Jirˇı´ / Bonacˇic´-Koutecky´, Vlasta et al. | 2001
- 2123
-
Ab initio nonadiabatic dynamics involving conical intersection combined with Wigner distribution approach to ultrafast spectroscopy illustrated on Na3F2 clusterHartmann, Michael / Pittner, Jirˇı´ / Bonacˇic´-Koutecky´, Vlasta et al. | 2001
- 2137
-
Observation of the FeNC molecule by laser fluorescence excitation spectroscopyLie, Jie / Dagdigian, Paul J. et al. | 2001
- 2144
-
Electronic structure of the NaN2 and NaC2H2 collision complexes: Experiment and theoryGoldstein, R. / Grosser, J. / Hoffmann, O. / Schumann, V. / Wo¨ßner, D. / Jungen, M. / Lehner, M. et al. | 2001
- 2149
-
The reaction N2++N2→N3++N from thermal to 25 eVTosi, Paolo / Lu, Wenyun / Bassi, Davide / Tarroni, Riccardo et al. | 2001
- 2154
-
The reactions CHnD4−n+OH→P and CH4+OD→CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.Masgrau, Laura / Gonza´lez-Lafont, A`ngels / Lluch, Jose´ M. et al. | 2001
- 2166
-
A mass spectrometry study of n-octane: Electron impact ionization and ion-molecule reactionsJiao, C. Q. / DeJoseph, C. A. / Garscadden, A. et al. | 2001
- 2173
-
Gas-phase nuclear magnetic relaxation in 129Xe revisitedMoudrakovski, I. L. / Breeze, S. R. / Simard, B. / Ratcliffe, C. I. / Ripmeester, J. A. / Seideman, T. / Tse, J. S. / Santyr, G. et al. | 2001
- 2182
-
The lowest triplet state 3A′ of H3+: Global potential energy surface and vibrational calculationsSanz, Cristina / Roncero, Octavio / Tablero, Ce´sar / Aguado, Alfredo / Paniagua, Miguel et al. | 2001
- 2192
-
A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CClLi, Yumin / Francisco, Joseph S. et al. | 2001
- 2197
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Dynamical quenching of laser-induced dissociations of diatomic molecules in intense infrared fields: Effects of molecular rotations and misalignmentsAbou-Rachid, Hakima / Tung Nguyen-Dang, T. / Atabek, O. et al. | 2001
- 2208
-
Electronic spectra of the chains HC2nH (n=8–13) in the gas phasePino, Thomas / Ding, Hongbin / Gu¨the, Felix / Maier, John P. et al. | 2001
- 2213
-
The effects of the presence of an alkaline atomic cation in a molecular hydrogen environmentBarbatti, M. / Jalbert, Ginette / Nascimento, M. A. C. et al. | 2001
- 2219
-
An ab initio study of some noble gas monohalidesHoffman, Gerald J. / Colletto, Mitchell et al. | 2001
- 2228
-
The structure of Ni46, Ni47, and Ni48Parks, E. K. / Kerns, K. P. / Riley, S. J. et al. | 2001
- 2237
-
Internal dynamics in azetidine: A microwave and ab initio studyLo´pez, Juan C. / Blanco, Susana / Lesarri, Alberto / Alonso, Jose´ L. et al. | 2001
- 2251
-
Addition-insertion-elimination reactions of O(3P) with halogenated iodoalkanes producing HF(v) and HCl(v)Marcy, Timothy P. / Reid, Jonathan P. / Qian, Charles X. W. / Leone, Stephen R. et al. | 2001
- 2259
-
Microscopic relaxation in supercritical and liquid neonCunsolo, A. / Pratesi, G. / Verbeni, R. / Colognesi, D. / Masciovecchio, C. / Monaco, G. / Ruocco, G. / Sette, F. et al. | 2001
- 2268
-
Solid-solid transitions induced by repulsive interactionsHemmer, P. C. / Velasco, E. / Mederos, L. / Navascue´s, G. / Stell, G. et al. | 2001
- 2276
-
Simulations of ice and liquid water over a range of temperatures using the fluctuating charge modelRick, Steven W. et al. | 2001
- 2284
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Exact numerical derivatives of the pair-correlation function of simple liquids using the tangent linear methodCharpentier, I. / Jakse, N. et al. | 2001
- 2293
-
Irreversible bimolecular reactions of Langevin particlesBicout, D. J. / Berezhkovskii, A. M. / Szabo, Attila et al. | 2001
- 2304
-
Numerical test of the Percus–Yevick approximation for continuum media of adhesive sphere model at percolation thresholdLee, Sang Bub et al. | 2001
- 2312
-
Polarization selectivity in fifth-order electronically nonresonant Raman scattering from CS2Kaufman, Laura J. / Blank, David A. / Fleming, Graham R. et al. | 2001
- 2332
-
Structure and molecular ordering extracted from residual dipolar couplings: A molecular dynamics simulation studyStevensson, Baltzar / Komolkin, Andrei V. / Sandstro¨m, Dick / Maliniak, Arnold et al. | 2001
- 2340
-
Instantaneous normal modes analysis of amorphous and supercooled silicaBembenek, Scott D. / Laird, Brian B. et al. | 2001
- 2345
-
Adsorption and thermal behavior of CO and NO on Pd{110} and Pd{320}Hirsima¨ki, M. / Valden, M. et al. | 2001
- 2355
-
Effect of the basicity of the support on the properties of deposited metal atomsLopez, Nuria et al. | 2001
- 2362
-
Spectroscopic determination of the melting energy of a gold nanorodLink, S. / El-Sayed, M. A. et al. | 2001
- 2369
-
Ultrafast relaxation dynamics of neutral soliton pairs in a quasi-one-dimensional halogen-bridged mixed-valence platinum complex [Pt(en)2][Pt(en)2Br2](ClO4)4Sugita, Atsushi / Yamashita, Masahiro / Kobayashi, Takayoshi et al. | 2001
- 2377
-
Electric field induced instabilities at liquid/liquid interfacesLin, Zhiqun / Kerle, Tobias / Baker, Shenda M. / Hoagland, David A. / Scha¨ffer, Erik / Steiner, Ullrich / Russell, Thomas P. et al. | 2001
- 2382
-
Ethanol separation from ethanol-water solution by ultrasonic atomization and its proposed mechanism based on parametric decay instability of capillary waveSato, Masanori / Matsuura, Kazuo / Fujii, Toshitaka et al. | 2001
- 2387
-
Interface profiles in a dimerizing systemPeery, Travis B. / Evans, Glenn T. et al. | 2001
- 2395
-
Ab initio studies of phonons in CaTiO3Parlinski, K. / Kawazoe, Y. / Waseda, Y. et al. | 2001
- 2401
-
Thermodynamic implications of confinement for a waterlike fluidTruskett, Thomas M. / Debenedetti, Pablo G. / Torquato, Salvatore et al. | 2001
- 2419
-
Simulations of energy funneling and time- and frequency-gated fluorescence in dendrimersKirkwood, Jason C. / Scheurer, Christoph / Chernyak, Vladimir / Mukamel, Shaul et al. | 2001
- 2430
-
Stretch dynamics of flexible dendritic polymers in solutionBiswas, Parbati / Kant, Rama / Blumen, Alexander et al. | 2001
- 2442
-
Effective interaction between reverse micelles: A study from the potential of mean force at infinite dilutionBouaskarne, M. / Amokrane, S. / Regnaut, C. et al. | 2001
- 2452
-
Phase behavior of block copolymer melts with arbitrary architectureMorozov, A. N. / Fraaije, J. G. E. M. et al. | 2001
- 2466
-
Orientations and phase transitions in liquid crystals consisting of short linear polymer chainsBrostow, Witold / Walasek, Janusz et al. | 2001
- 2477
-
Phase behavior of a simple model for membrane proteinsNoro, Massimo G. / Frenkel, Daan et al. | 2001
- 2484
-
Prediction of the melting point of n-alkanes using the molecular dynamics methodTsuchiya, Y. / Hasegawa, H. / Iwatsubo, T. et al. | 2001
- 2489
-
Conformation-dependent environments in folding proteinsFerna´ndez, Ariel et al. | 2001
- 2503
-
Statistical analysis of native contact formation in the folding of designed model proteinsTiana, Guido / Broglia, Ricardo A. et al. | 2001
- 2511
-
Sum rules for generalized electron-pair momentsKoga, Toshikatsu et al. | 2001
- 2513
-
Comment on “Surplus function variational quantum Monte Carlo approach: Excited state processing” [J. Chem. Phys. 112, 5257 (2000)]Marmorino, M. G. et al. | 2001