Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators (Englisch)
- Neue Suche nach: Figueirido, Francisco
- Neue Suche nach: Figueirido, Francisco
- Neue Suche nach: Levy, Ronald M.
- Neue Suche nach: Zhou, Ruhong
- Neue Suche nach: Berne, B.J.
In:
The journal of chemical physics
;
106
, 23
; 9835-9849
;
1997
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators
-
Beteiligte:
-
Erschienen in:The journal of chemical physics ; 106, 23 ; 9835-9849
-
Verlag:
- Neue Suche nach: AIP
-
Erscheinungsort:Melville, NY
-
Erscheinungsdatum:1997
-
ISSN:
-
ZDBID:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Print
-
Sprache:Englisch
- Neue Suche nach: 35.10
- Weitere Informationen zu Basisklassifikation
-
Schlagwörter:
-
Klassifikation:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Datenquelle:
Inhaltsverzeichnis – Band 106, Ausgabe 23
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 9403
-
Condensed phase electron-energy-loss spectroscopy of the low-lying triplet states of acetyleneSwiderek, P. / Michaud, M. / Sanche, L. et al. | 1997
- 9411
-
Mass-resolved two-photon spectra of Xe2 in the region of Xe*(5d). I. Vibronic analysesHu, X. K. / Mao, D. M. / Dimov, S. S. / Lipson, R. H. et al. | 1997
- 9419
-
Mass-resolved two-photon spectra of Xe2 in the region of Xe*(5d). II. Dominant ion-core assignments by dispersive photoelectron spectroscopyHu, X. K. / Mao, D. M. / Dimov, S. S. / Lipson, R. H. et al. | 1997
- 9427
-
Pump–probe spectroscopy of photoinduced charge transfer reactions in solutionYang, Dah-Yen / Sheu, Sheh-Yi et al. | 1997
- 9439
-
Investigation of the linear and nonlinear optical response of edge-linked conjugated zinc porphyrin oligomers by optical spectroscopy and configuration interaction techniquesBeljonne, D. / O’Keefe, G. E. / Hamer, P. J. / Friend, R. H. / Anderson, H. L. / Bre´das, J. L. et al. | 1997
- 9461
-
Reinvestigation of the HSiCI electronic spectrum: Experimental reevaluation of the geometry, rotational constants, and vibrational frequenciesHarper, Warren W. et al. | 1997
- 9461
-
Reinvestigation of the HSiCl electronic spectrum: Experimental reevaluation of the geometry, rotational constants, and vibrational frequenciesHarper, Warren W. / Clouthier, Dennis J. et al. | 1997
- 9474
-
The absolute cross sections of photoabsorption, photodissociation, and photoionization of the group VIB metal hexacarbonyls at 300–1600 A˚Qi, Fei / Yang, Xin / Yang, Shihe / Liu, Fuyi / Sheng, Liusi / Gao, Hui / Zhang, Yunwu / Yu, Shuqin et al. | 1997
- 9483
-
A quantum dynamical study of CH overtones in fluoroform. II. Eigenstate analysis of the vCH=1 and vCH=2 regionsMaynard, Andrew / Wyatt, Robert E. / Iung, Christopher et al. | 1997
- 9483
-
A quantum dynamical study of CH overtones in fluoroform. II. Eigenstate analysis of the vCHMaynard, Andrew et al. | 1997
- 9497
-
Application of the semi-empirical method to determine the spatial distribution function for thermalized photoelectrons created by vacuum ultraviolet or high-energy irradiation of some nonpolar dielectric liquidsGuelfucci, J. P. / Fitte-Rey, J. / Casanovas, J. / Baird, J. K. et al. | 1997
- 9505
-
Lattice vibrations of semirigid molecules: Low-frequency vibrations of 4,4-difluorobenzophenone and 4,4-dichlorobenzophenoneKirin, D. / Volovsˇek, V. et al. | 1997
- 9511
-
Interaction of small boron cluster ions with HFSowa-Resat, Marianne B. / Smolanoff, Jason / Lapicki, Adam / Anderson, Scott L. et al. | 1997
- 9523
-
A model for low temperature electrochemical proton transfer: Temperature and isotope effects on kinetic parametersKornyshev, A. A. / Kuznetsov, A. M. / Stimming, U. et al. | 1997
- 9529
-
Vibrational autoionization in polyatomic moleculesJungen, Ch. / Pratt, S. T. et al. | 1997
- 9539
-
Variation of dipole–dipole interaction with rotational state: Experiment and theoryvan Duijn, E. J. / Nienhuis, G. / Hermans, L. J. F. / Kusˇcˇer, I. et al. | 1997
- 9547
-
Transverse diffusion measurements and comparisons with Monte Carlo simulation and Gram–Charlier calculations for Cs+ ions drifting in He gasLi, M. M. / Ong, P. P. / Zhou, Z. L. et al. | 1997
- 9551
-
Theoretical investigation of the Ar+H2+(0<=v<=4, jAguillon, F. et al. | 1997
- 9551
-
Theoretical investigation of the Ar+H2+(0v4, j=0)→ArH++H nonadiabatic reaction dynamicsAguillon, F. / Sizun, M. et al. | 1997
- 9563
-
Dissociation dynamics of HNCO and DNCO after laser photoexcitation in the vacuum ultravioletBrownsword, R. A. / Laurent, T. / Hillenkamp, M. / Vatsa, R. K. / Volpp, H.-R. et al. | 1997
- 9570
-
Low energy collision-induced dissociation and photodissociation studies of the (N2O,H2O)+ cluster ionBastian, Michael J. / Dressler, Rainer A. / Levandier, Dale J. / Murad, Edmond / Muntean, Felician / Armentrout, P. B. et al. | 1997
- 9580
-
Ligand and metal binding energies in platinum carbonyl cluster anions: Collision-induced dissociation of Ptm− and Ptm(CO)n−Grushow, Alexander / Ervin, Kent M. et al. | 1997
- 9594
-
Low-energy dissociative electron attachment to CFCl3, CF2Br2, and 1,1,1- and 1,1,2-C2Cl3F3: Intermediate lifetimes and decay energeticsFinch, C. D. / Parthasarathy, R. / Akpati, H. C. / Nordlander, P. / Dunning, F. B. et al. | 1997
- 9602
-
Electron-impact total ionization cross sections of silicon and germanium hydridesAli, M. A. / Kim, Y.-K. / Hwang, W. / Weinberger, N. M. / Rudd, M. E. et al. | 1997
- 9609
-
Mixing of Rydberg states induced by interaction with moving ionDorofeev, D. L. / Zon, B. A. et al. | 1997
- 9618
-
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equationDyall, Kenneth G. et al. | 1997
- 9627
-
A high level theoretical investigation of the cyclic hydrogen fluoride trimerTschumper, Gregory S. / Yamaguchi, Yukio / Schaefer III, Henry F. et al. | 1997
- 9634
-
Photoinduced charge transfer in conducting polymer C60 compositesBruening, Justin / Friedman, Barry et al. | 1997
- 9639
-
Basis-set convergence of correlated calculations on waterHelgaker, Trygve / Klopper, Wim / Koch, Henrik / Noga, Jozef et al. | 1997
- 9647
-
Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculationsVarandas, A. J. C. / Rodrigues, S. P. J. et al. | 1997
- 9659
-
Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systemsMura, Michael E. / Knowles, Peter J. / Reynolds, Christopher A. et al. | 1997
- 9668
-
Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energyLotrich, Victor F. / Szalewicz, Krzysztof et al. | 1997
- 9688
-
Symmetry-adapted perturbation theory of three-body nonadditivity in Ar trimerLotrich, Victor F. / Szalewicz, Krzysztof et al. | 1997
- 9703
-
Mechanism of NH2+CO2 formation in OH+HNCO reaction: Rate constant evaluation via ab initio calculations and statistical theorySengupta, Debasis / Nguyen, Minh Tho et al. | 1997
- 9708
-
Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock buildSchwegler, Eric / Challacombe, Matt / Head-Gordon, Martin et al. | 1997
- 9718
-
Chemical association of spherical particlesEvans, G. T. et al. | 1997
- 9727
-
Photoionization efficiency spectrum and ionization energy of HSO studied by discharge flow-photoionization mass spectrometryCheng, Bing-Ming / Eberhard, Ju¨rg / Chen, Wei-Chen / Yu, Chin-hui et al. | 1997
- 9734
-
Virial/Fisher models of molecular cluster populationsFord, I. J. et al. | 1997
- 9742
-
Phase transitions in dipolar fluids: An integral equation studyKlapp, Sabine / Forstmann, Frank et al. | 1997
- 9762
-
Anomalous clustering and equation-of-state behavior as the adhesive-disk limit is approachedBors˘tnik, B. / Jesudason, C. G. / Stell, G. et al. | 1997
- 9769
-
Interaction potential of Al3+ in water from first principles calculationsWasserman, Evgeny / Rustad, James R. / Xantheas, Sotiris S. et al. | 1997
- 9781
-
Solvent-induced interactions between hydrophobic and hydrophilic polyatomic sheets in water and hypothetical nonpolar waterKoga, Kenichiro / Zeng, X. C. / Tanaka, Hideki et al. | 1997
- 9793
-
Third virial coefficients for saturated square well particlesSpeedy, Robin J. et al. | 1997
- 9799
-
New statistical mechanical treatment of systems near surfaces. III. Polydisperse linear and branched polymers in an interacting solutionChhajer, Mukesh / Gujrati, P. D. et al. | 1997
- 9810
-
Photoionization studies of manganese clusters: Ionization potentials for Mn7 to Mn64Koretsky, Geoffrey M. / Knickelbein, Mark B. et al. | 1997
- 9815
-
Generation of Maxwell displacement current across nematic liquid crystal cells triggered by conformational change of surface monolayerIwamoto, Matsumasa / Kim, Woo-Yoen / Wu, Chen-Xu et al. | 1997
- 9820
-
On the fundamentals of the gradient theory of van der WaalsCornelisse, P. M. W. / Peters, C. J. / de Swaan Arons, J. et al. | 1997
- 9835
-
Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integratorsFigueirido, Francisco / Levy, Ronald M. / Zhou, Ruhong / Berne, B. J. et al. | 1997
- 9850
-
Stochastic dynamics simulation of surfactant self-assemblyvon Gottberg, Friedrich K. / Smith, Kenneth A. / Hatton, T. Alan et al. | 1997
- 9858
-
Monte Carlo simulation of athermal mesogenic chains: Pure systems, mixtures, and constrained environmentsEscobedo, Fernando A. / de Pablo, Juan J. et al. | 1997
- 9869
-
The band edge luminescence of surface modified CdSe nanocrystallites: Probing the luminescing stateKuno, M. / Lee, J. K. / Dabbousi, B. O. / Mikulec, F. V. / Bawendi, M. G. et al. | 1997
- 9883
-
Spin diffusion in melts of entangled polymersFischer, Elmar / Kimmich, Rainer / Fatkullin, Nail et al. | 1997
- 9889
-
A vibrational study of ethanol adsorption on Si(100)Eng, Jr., Joseph / Raghavachari, Krishnan / Struck, Lisa M. / Chabal, Yves J. / Bent, Brian E. / Flynn, George W. / Christman, Stan B. / Chaban, Ed E. / Williams, Gwyn P. / Radermacher, Klaus et al. | 1997
- 9899
-
Fokker–Planck equation for the one-molecule distribution function in polymer mixtures and its solutionCurtiss, C. F. / Byron Bird, R. et al. | 1997
- 9922
-
Multiphonon He atom scattering from Xe overlayers on Cu(111) and Cu(001) surfacesBraun, J. / Fuhrmann, D. / Bertino, M. / Graham, A. P. / Toennies, J. P. / Wo¨ll, Ch. / Bilic´, A. / Gumhalter, B. et al. | 1997
- 9930
-
Nonequilibrium fluctuation theory on pitting dissolution. I. Derivation of dissolution current equationsAsanuma, Miki / Aogaki, Ryoichi et al. | 1997
- 9938
-
Nonequilibrium fluctuation theory on pitting dissolution. II. Determination of surface coverage of nickel passive filmAsanuma, Miki / Aogaki, Ryoichi et al. | 1997
- 9944
-
Nonequilibrium fluctuation theory on pitting dissolution. III. Experimental examinations on critical fluctuation and its growth process in nickel dissolutionAsanuma, Miki / Aogaki, Ryoichi et al. | 1997
- 9950
-
Vibrationally and rotationally resolved angular distributions for F+H2-->HF(n',j')+H reactive scatteringDharmasena, Gamini et al. | 1997
- 9950
-
Vibrationally and rotationally resolved angular distributions for F+H2→HF(ν,j)+H reactive scatteringDharmasena, Gamini / Phillips, Timothy R. / Shokhirev, Kirill N. / Parker, Gregory A. / Keil, Mark et al. | 1997
- 9954
-
Neutral carbon cluster distribution upon laser vaporizationKaizu, K. / Kohno, M. / Suzuki, S. / Shiromaru, H. / Moriwaki, T. / Achiba, Y. et al. | 1997
- 9957
-
A new phenomenological approach to gas–liquid nucleation based on the scaling properties of the critical nucleusTalanquer, V. et al. | 1997
- 9961
-
Ultraviolet photoelectron spectroscopy of the chromium dioxide negative ionWenthold, Paul G. / Jonas, Karl-Ludwig / Lineberger, W. C. et al. | 1997
- 9963
-
Electronic structure of CHClBrINovak, Igor / Choon Ng, Siu / Jin, Shengxi / Potts, Anthony W. et al. | 1997
- 9963
-
Electronic structure of CHClBrlNovak, Igor et al. | 1997
- 9965
-
Erratum: In-plane structure of the liquid–vapor interfaces of dilute bismuth–gallium alloys: X-ray scattering studies [J. Chem. Phys. 105, 9615 (1996)]Lei, Ning / Huang, Zhenqing / Rice, Stuart A. / Grayce, Christopher J. et al. | 1997
- 9965
-
In-plane structure of the liquid-vapor interfaces of dilute bismuth-gallium alloys: X-ray scattering studies (J. Chem. Phys. 105, 9615 (1996))Lei, Ning et al. | 1997
- 9966
-
Announcement: Excess Page Charge| 1997
- 9967
-
Announcement: The Journal of Chemical Physics Express| 1997
- 9968
-
Announcement: Electronic Physics Auxiliary Publication Service (E-PAPS)| 1997
- 9969
-
Cumulative Author Index| 1997