New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution (English)
National licence
- New search for: Cossi, Maurizio
- New search for: Scalmani, Giovanni
- New search for: Rega, Nadia
- New search for: Barone, Vincenzo
- New search for: Cossi, Maurizio
- New search for: Scalmani, Giovanni
- New search for: Rega, Nadia
- New search for: Barone, Vincenzo
In:
The Journal of Chemical Physics
;
117
, 1
;
43-54
;
2002
- Article (Journal) / Electronic Resource
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Title:New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
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Contributors:Cossi, Maurizio ( author ) / Scalmani, Giovanni ( author ) / Rega, Nadia ( author ) / Barone, Vincenzo ( author )
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Published in:The Journal of Chemical Physics ; 117, 1 ; 43-54
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Publisher:
- New search for: American Institute of Physics
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Publication date:2002-07-01
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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 117, Issue 1
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.
- 1
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Quantum chemical study of π–π stacking interactions of the bacteriochlorophyll dimer in the photosynthetic reaction center of Rhodobacter sphaeroidesWang, Yanli / Hu, Xiche et al. | 2002
- 1
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Quantum chemical study of p-p stacking interactions of the bacteriochlorophyll dimer in the photosynthetic reaction center of Rhodobacter sphaeroidesWang, Yanli et al. | 2002
- 5
-
Depolarization as a probe for ultrafast reorientation of diatomics in condensed phase: ClF versus I2 in rare gas solidsBargheer, M. / Gu¨hr, M. / Schwentner, N. et al. | 2002
- 9
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Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basisNakatsuji, Hiroshi / Ehara, Masahiro et al. | 2002
- 13
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A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvationCammi, Roberto / Frediani, Luca / Mennucci, Benedetta / Tomasi, Jacopo / Ruud, Kenneth / Mikkelsen, Kurt V. et al. | 2002
- 27
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Bessel discrete variable representation basesLittlejohn, Robert G. / Cargo, Matthew et al. | 2002
- 37
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An Airy discrete variable representation basisLittlejohn, Robert G. / Cargo, Matthew et al. | 2002
- 43
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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solutionCossi, Maurizio / Scalmani, Giovanni / Rega, Nadia / Barone, Vincenzo et al. | 2002
- 55
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On the oscillator strength sums S((plus-minus)1) of atoms and ionsKoga, Toshikatsu et al. | 2002
- 55
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On the oscillator strength sums S(±1) of atoms and ionsKoga, Toshikatsu / Matsuyama, Hisashi et al. | 2002
- 59
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Tetrahedrally invariant discrete variable representation basis on the sphereCargo, Matthew / Littlejohn, Robert G. et al. | 2002
- 67
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Variational density matrix functional theory calculations with the lowest-order Yasuda functionalCioslowski, Jerzy / Pernal, Katarzyna et al. | 2002
- 72
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Correlation in time-dependent density-functional theoryHessler, Paul / Maitra, Neepa T. / Burke, Kieron et al. | 2002
- 82
-
Theoretical and experimental studies of the structures of 12-, 13-, and 14-atom bimetallic nickel/aluminum clustersRexer, E. F. / Jellinek, J. / Krissinel, E. B. / Parks, E. K. / Riley, S. J. et al. | 2002
- 95
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Locating the Al atom in Ni14Al–Ni19Al clustersParks, E. K. / Rexer, E. F. / Riley, S. J. et al. | 2002
- 100
-
Stereodynamics and control effects in the ultraviolet photolysis of Ar–HBrProsmiti, R. / Garcı´a-Vela, A. et al. | 2002
- 110
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The hydration structure of the lithium ionLoeffler, Hannes H. / Rode, Bernd M. et al. | 2002
- 118
-
Electronic and rotational energy transfer in F(2P1/2)+H2 collisions at ultracold temperaturesKrems, Roman / Dalgarno, Alexander et al. | 2002
- 124
-
Dissociation dynamics of gauche and anti conformations of 1-iodopropane ions prepared selectively by vacuum–ultraviolet mass-analyzed threshold ionization spectrometry: Photodissociation at 426 and 355 nmPark, Sang Tae / Kim, Myung Soo et al. | 2002
- 132
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Guided ion beam studies of the reaction of Nin+ (n=2–16) with D2: Nickel cluster-deuteride bond energiesLiu, Fuyi / Liyanage, Rohana / Armentrout, P. B. et al. | 2002
- 142
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High-spin electronic interaction of small lithium and sodium cluster formation in the excited statesHotta, Shigeru / Doi, Kentaro / Nakamura, Koichi / Tachibana, Akitomo et al. | 2002
- 153
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Photodissociation dynamics of cyclopropane at 157 nmWang, Chia C. / Lee, Yuan T. / Lin, Jim J. / Shu, Jinian / Lee, Ying-Yu / Yang, Xueming et al. | 2002
- 161
-
Absolute cross sections for electron impact ionization of NO2Jiao, C. Q. / DeJoseph, C. A. / Garscadden, A. et al. | 2002
- 166
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Resonance and reversibility of vibrational relaxation of HF in high temperature Ar bath gasKrems, Roman V. / Buchachenko, Alexei A. / Markovic´, Nikola / Nordholm, Sture et al. | 2002
- 172
-
Time-dependent quantum wave packet study of H+HCN→H2+CN reactionMa, Wan-Yong / Han, Ke-Li / Wang, Ming L. / Zhang, John Z. H. et al. | 2002
- 177
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Photoexcitation of LiH2+ from selected initial states: A time-dependent modelSatta, M. / Bodo, E. / Martinazzo, R. / Gianturco, F. A. et al. | 2002
- 187
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Perturbation-facilitated optical-optical double resonance spectroscopy of the h0u−(3P1) and H1u(3P1) ion-pair states of I2Motohiro, Satoshi / Nakajima, Shinsuke / Ishiwata, Takashi et al. | 2002
- 197
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Electron impact ionization of water moleculeChampion, C. / Hanssen, J. / Hervieux, P. A. et al. | 2002
- 205
-
Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, ZnLiao, Meng-Sheng / Scheiner, Steve et al. | 2002
- 220
-
Near-criticality in dilute binary mixtures: Distribution of azulene between coexisting liquid and vapor carbon dioxideBronstein, Leandro / Ferna´ndez, Diego P. / Ferna´ndez-Prini, Roberto et al. | 2002
- 226
-
Reactivity of Ti(IV) sites in Ti-zeolites: An embedded cluster approachDamin, Alessandro / Bordiga, Silvia / Zecchina, Adriano / Lamberti, Carlo et al. | 2002
- 238
-
Broad Raman scattering and luminescence in β-carotene solutionNakamura, R. / Yamamoto, S. / Nakahara, J. et al. | 2002
- 238
-
Broad Raman scattering and luminescence in b-carotene solutionNakamura, R. et al. | 2002
- 248
-
Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO1(p*<-n) excitationKawashima, Y. et al. | 2002
- 248
-
Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO 1(π*←n) excitationKawashima, Y. / Dupuis, M. / Hirao, K. et al. | 2002
- 258
-
Binary reaction of nonpassively advected particles immersed in turbulent flowsReigada, Ramon / Sague´s, Francesc / Sancho, Jose´ M. et al. | 2002
- 266
-
On the Chemla effect in molten alkali nitratesRibeiro, Mauro C. C. et al. | 2002
- 277
-
Three-body hypernetted-chain equation and its numerical solutionKim, Kang / Munakata, Toyonori et al. | 2002
- 282
-
Phase relaxation in a many-body system of diffusing spins: Slow motional limitNevzorov, Alexander A. / Freed, Jack H. et al. | 2002
- 288
-
Statistical mechanical models with effective potentials: Definitions, applications, and thermodynamic consequencesStillinger, Frank H. / Sakai, Hajime / Torquato, Salvatore et al. | 2002
- 297
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Equi-g(r) sequence of systems derived from the square-well potentialSakai, H. / Stillinger, F. H. / Torquato, S. et al. | 2002
- 308
-
In situ structural properties of N2-, O2-, and air-clathrates by neutron diffractionChazallon, Bertrand / Kuhs, Werner F. et al. | 2002
- 321
-
Spontaneous dissociation of a conjugated molecule on the Si(100) surfaceLin, R. / Galili, M. / Quaade, U. J. / Brandbyge, M. / Bjørnholm, T. / Esposti, A. Degli / Biscarini, F. / Stokbro, K. et al. | 2002
- 331
-
Critical exponents of a two-reaction model between monomersda Costa, E. C. / Figueiredo, W. et al. | 2002
- 337
-
Canonical Monte Carlo simulations of the fluctuating-charge molecular water between charged surfacesYang, Kun-Lin / Yiacoumi, Sotira / Tsouris, Costas et al. | 2002
- 346
-
Mechanism of low-energy electron stimulated desorption of O− from hydrogenated and hydrogen-free diamond surfaces exposed to activated oxygenLaikhtman, A. / Le Coat, Y. / Hamou, M. Hadj / Azria, R. / Hoffman, A. et al. | 2002
- 353
-
Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional studyVittadini, Andrea / Selloni, Annabella et al. | 2002
- 362
-
Surface anchoring on layers of grafted liquid-crystalline chain molecules: A computer simulationLange, Harald / Schmid, Friederike et al. | 2002
- 369
-
Confined water in the low hydration regimeGallo, P. / Rapinesi, M. / Rovere, M. et al. | 2002
- 376
-
Effects of solute properties and concentrations on liquid crystals: N-(4-ethoxybenzylidene)-2,6-dideutero-4-n-butylanilineSyvitski, Raymond T. / Pau, Monita Y.-M. / Burnell, E. Elliott et al. | 2002
- 385
-
Crystal orbital calculation of coupled-perturbed Hartree–Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatrieneGu, Feng Long / Aoki, Yuriko / Bishop, David M. et al. | 2002
- 396
-
A pulsed field gradient nuclear magnetic resonance study of a ternary homopolymer/diblock copolymer blend in the bicontinuous microemulsion phaseGro¨ger, Stefan / Rittig, Frank / Stallmach, Frank / Almdal, Kristoffer / Sˇteˇpa´nek, Petr / Papadakis, Christine M. et al. | 2002
- 407
-
Electrostatic potential of mean force between charged bovine serum albumin molecules in aqueous NaCl solutions by hypernetted-chain integral equationLin, Yang-Zheng / Li, Yi-Gui / Lu, Jiu-Fang et al. | 2002
- 413
-
Interparticle correlations due to electrostatic interactions: A small angle x-ray and dynamic light scattering study. I. ApoferritinHa¨ußler, W. / Wilk, A. / Gapinski, J. / Patkowski, A. et al. | 2002
- 427
-
Network viscoelastic behavior in poly(ethylene oxide) melts: Effects of temperature and dissolved LiClO4 on network structure and dynamic behaviorWalter, R. / Selser, J. C. / Smith, M. / Bogoslovov, R. / Piet, G. et al. | 2002
- 441
-
Dynamic percolation theory for particle diffusion in a polymer networkDu¨rr, O. / Volz, T. / Dieterich, W. / Nitzan, A. et al. | 2002
- 448
-
Stability of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl studied by computer simulation using a hybrid modelCacelli, Ivo / Campanile, Silvio / Prampolini, Giacomo / Tani, Alessandro et al. | 2002
- 454
-
The role of long-lived dark states in the photoluminescence dynamics of phenylene vinylene conjugated polymersLim, Sang-Hyun / Bjorklund, Thomas G. / Gaab, Kevin M. / Bardeen, Christopher J. et al. | 2002
- 462
-
Association of two semiflexible polyelectrolytes by interchain linkers: Theory and simulationsBorukhov, Itamar / Lee, Kun-Chun / Bruinsma, Robijn F. / Gelbart, William M. / Liu, Andrea J. / Stevens, Mark J. et al. | 2002
- 481
-
Concentration fluctuation in binary polymer blends: x parameter, spinodal and Ginzburg criterionWang, Zhen-Gang et al. | 2002
- 481
-
Concentration fluctuation in binary polymer blends: χ parameter, spinodal and Ginzburg criterionWang, Zhen-Gang et al. | 2002