N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters (Englisch)
- Neue Suche nach: Howard, J. Coleman
- Neue Suche nach: Howard, J. Coleman
- Neue Suche nach: Tschumper, Gregory S.
In:
The journal of chemical physics
;
139
, 18
; 184113-184113
;
2013
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters
-
Beteiligte:Howard, J. Coleman ( Autor:in ) / Tschumper, Gregory S.
-
Erschienen in:The journal of chemical physics ; 139, 18 ; 184113-184113
-
Verlag:
- Neue Suche nach: AIP
-
Erscheinungsort:Melville, NY
-
Erscheinungsdatum:2013
-
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 139, Ausgabe 18
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.
-
Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlationNeuscamman, Eric et al. | 2013
-
Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atomsFu, Li-juan / Rizzo, Antonio / Vaara, Juha et al. | 2013
-
Communication: Long-lived neutral H2 in hydrogen migration within methanol dicationNakai, K. / Kato, T. / Kono, H. / Yamanouchi, K. et al. | 2013
-
Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic moleculesKrasnoshchekov, Sergey V. / Stepanov, Nikolay F. et al. | 2013
-
Violation of the mass-action law in dilute chemical systemsBrogioli, Doriano et al. | 2013
-
Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effectsRocklin, Gabriel J. / Mobley, David L. / Dill, Ken A. / Hünenberger, Philippe H. et al. | 2013
-
Linear-scaling symmetry-adapted perturbation theory with scaled dispersionMaurer, Simon A. / Beer, Matthias / Lambrecht, Daniel S. / Ochsenfeld, Christian et al. | 2013
-
Characterizing N-dimensional anisotropic Brownian motion by the distribution of diffusivitiesHeidernätsch, Mario / Bauer, Michael / Radons, Günter et al. | 2013
-
The instantaneous fluctuation theoremPetersen, Charlotte F. / Evans, Denis J. / Williams, Stephen R. et al. | 2013
-
Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystalsYamada, Tomonori / Brewster, Ryan P. / Hirata, So et al. | 2013
-
Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elementsRocha, Carlos Murilo Romero / Pereira, Douglas Henrique / Morgon, Nelson Henrique / Custodio, Rogério et al. | 2013
-
Nonlinear intrinsic variables and state reconstruction in multiscale simulationsDsilva, Carmeline J. / Talmon, Ronen / Rabin, Neta / Coifman, Ronald R. / Kevrekidis, Ioannis G. et al. | 2013
-
Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactionsKessler, Eva M. V. / Schmitt, Sebastian / van Wüllen, Christoph et al. | 2013
-
Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matchingNicolini, Paolo / Guàrdia, Elvira / Masia, Marco et al. | 2013
-
Efficient calculation of many-body induced electrostatics in molecular systemsMcLaughlin, Keith / Cioce, Christian R. / Pham, Tony / Belof, Jonathan L. / Space, Brian et al. | 2013
-
N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clustersHoward, J. Coleman / Tschumper, Gregory S. et al. | 2013
-
Projected and hidden Markov models for calculating kinetics and metastable states of complex moleculesNoé, Frank / Wu, Hao / Prinz, Jan-Hendrik / Plattner, Nuria et al. | 2013
-
A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulationsGuillon, Grégoire / Zeng, Tao / Roy, Pierre-Nicholas et al. | 2013
-
Extreme density-driven delocalization error for a model solvated-electron systemJohnson, Erin R. / Otero-de-la-Roza, A. / Dale, Stephen G. et al. | 2013
-
Molecular electrostatic potentials by systematic molecular fragmentationReid, David M. / Collins, Michael A. et al. | 2013
-
Metrics for measuring distances in configuration spacesSadeghi, Ali / Ghasemi, S. Alireza / Schaefer, Bastian / Mohr, Stephan / Lill, Markus A. / Goedecker, Stefan et al. | 2013
-
The critical compressibility factor of fluids from the global isomorphism approachKulinskii, V. L. et al. | 2013
-
Enhanced sensitivity in H photofragment detection by two-color reduced-Doppler ion imagingEpshtein, Michael / Portnov, Alexander / Kupfer, Rotem / Rosenwaks, Salman / Bar, Ilana et al. | 2013
-
Electron impact excitation of the low-lying 3s[3/2]1 and 3s′[1/2]1 levels in neon for incident energies between 20 and 300 eVHoshino, M. / Murai, H. / Kato, H. / Brunger, M. J. / Itikawa, Y. / Tanaka, H. et al. | 2013
- 184302
-
Full dimensional potential energy surface for the ground state of H4+ system based on triatomic-in-molecules formalismSanz-Sanz, Cristina et al. | 2013
-
Interaction of TiO2− with water: Photoelectron spectroscopy and density functional calculationsLi, Ren-Zhong / Xu, Hong-Guang / Cao, Guo-Jin / Xu, Xi-Ling / Zheng, Wei-Jun et al. | 2013
-
Ionization photophysics and spectroscopy of dicyanoacetyleneLeach, Sydney / Schwell, Martin / Garcia, Gustavo A. / Bénilan, Yves / Fray, Nicolas / Gazeau, Marie-Claire / Gaie-Levrel, François / Champion, Norbert / Guillemin, Jean-Claude et al. | 2013
-
Electron attachment to indole and related moleculesModelli, Alberto / Jones, Derek / Pshenichnyuk, Stanislav A. et al. | 2013
-
Electron attachment to C2 fluorocarbon radicals at high temperatureShuman, Nicholas S. / Miller, Thomas M. / Viggiano, Albert A. et al. | 2013
-
Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculationsJin, Chengjun / Strange, Mikkel / Markussen, Troels / Solomon, Gemma C. / Thygesen, Kristian S. et al. | 2013
-
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functionsHedegård, Erik Donovan / Heiden, Frank / Knecht, Stefan / Fromager, Emmanuel / Jensen, Hans Jørgen Aagaard et al. | 2013
-
Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring openingPetrovic, Vladimir S. / Schorb, Sebastian / Kim, Jaehee / White, James / Cryan, James P. / Glownia, J. Michael / Zipp, Lucas / Broege, Douglas / Miyabe, Shungo / Tao, Hongli et al. | 2013
-
An investigation into electron scattering from pyrazine at intermediate and high energiesSanz, A. G. / Fuss, M. C. / Blanco, F. / Gorfinkiel, J. D. / Almeida, D. / da Silva, F. Ferreira / Limão-Vieira, P. / Brunger, M. J. / García, G. et al. | 2013
-
Competition of the connectivity with the local and the global order in polymer melts and crystalsBernini, S. / Puosi, F. / Barucco, M. / Leporini, D. et al. | 2013
-
Spatiotemporal heterogeneity of local free volumes in highly supercooled liquidShiba, Hayato / Kawasaki, Takeshi et al. | 2013
-
Analytical equation of state with three-body forces: Application to noble gasesdel Río, Fernando / Díaz-Herrera, Enrique / Guzmán, Orlando / Moreno-Razo, José Antonio / Ramos, J. Eloy et al. | 2013
-
Pressure-induced transformations in computer simulations of glassy waterChiu, Janet / Starr, Francis W. / Giovambattista, Nicolas et al. | 2013
-
Computer simulation of liquid-vapor coexistence of confined quantum fluidsTrejos, Víctor M. / Gil-Villegas, Alejandro / Martinez, Alejandro et al. | 2013
-
Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours, and density dependence of the scaling exponentBailey, Nicholas P. / Bøhling, Lasse / Veldhorst, Arno A. / Schrøder, Thomas B. / Dyre, Jeppe C. et al. | 2013
-
Shear propagation in the terahertz dynamics of water-glycerol mixturesCunsolo, Alessandro / Kodituwakku, Chaminda N. / Bencivenga, Filippo / Said, Ayman H. et al. | 2013
-
Identifying Dirac cones in carbon allotropes with square symmetryWang, Jinying / Huang, Huaqing / Duan, Wenhui / Liu, Zhirong et al. | 2013
-
Electric force microscopy of semiconductors: Theory of cantilever frequency fluctuations and noncontact frictionLekkala, Swapna / Marohn, John A. / Loring, Roger F. et al. | 2013
-
Repulsive interactions of a lipid membrane with graphene in composite materialsPhan, Anh D. / Hoang, Trinh X. / Phan, The-Long / Woods, Lilia M. et al. | 2013
-
Transversal thermal transport in single-walled carbon nanotube bundles: Influence of axial stretching and intertube bondingGharib-Zahedi, Mohammad Reza / Tafazzoli, Mohsen / Böhm, Michael C. / Alaghemandi, Mohammad et al. | 2013
-
Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surfaceLiu, Tianhui / Fu, Bina / Zhang, Dong H. et al. | 2013
-
Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb UZhang, Yubo / Zhang, Jiawei / Gao, Weiwei / Abtew, Tesfaye A. / Wang, Youwei / Zhang, Peihong / Zhang, Wenqing et al. | 2013
-
Orbital dependent Rashba splitting and electron-phonon coupling of 2D Bi phase on Cu(100) surfaceGargiani, Pierluigi / Lisi, Simone / Betti, Maria Grazia / Ibrahimi, Amina Taleb / Bertran, François / Le Fèvre, Patrick / Chiodo, Letizia et al. | 2013
-
Non-dissociative activation of chemisorbed dinitrogen on Ni{110} by co-adsorbed lithiumLiu, Tao / Temprano, Israel / Jenkins, Stephen J. / King, David A. et al. | 2013
-
Temperature effect on the small-to-large crossover lengthscale of hydrophobic hydrationDjikaev, Y. S. / Ruckenstein, E. et al. | 2013
-
Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivityNolan, Michael et al. | 2013
-
Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)Cho, S. W. / Newby, D. / DeMasi, A. / Smith, K. E. / Piper, L. F. J. / Jones, T. S. et al. | 2013
-
On the infrared fluorescence of monolayer 13CO:NaCl(100)Boney, E. T. D. / Marcus, R. A. et al. | 2013
-
Tuning patterning conditions by co-adsorption of gases: Br2 and H2 on Si(001)Biswas, Sananda / Deshpande, Sadanand V. / Dunn, Derren N. / Narasimhan, Shobhana et al. | 2013
-
Phase behaviors of supramolecular graft copolymers with reversible bondingZhang, Xu / Wang, Liquan / Jiang, Tao / Lin, Jiaping et al. | 2013
-
Phase behavior of the modified-Yukawa fluid and its sticky limitSchöll-Paschinger, Elisabeth / Valadez-Pérez, Néstor E. / Benavides, Ana L. / Castañeda-Priego, Ramón et al. | 2013
-
Micellar interactions in water-AOT based droplet microemulsions containing hydrophilic and amphiphilic polymersAppel, Markus / Spehr, Tinka Luise / Wipf, Robert / Moers, Christian / Frey, Holger / Stühn, Bernd et al. | 2013
-
Chain conformations of ring polymers under theta conditions studied by Monte Carlo simulationSuzuki, Jiro / Takano, Atsushi / Matsushita, Yushu et al. | 2013
-
Density functional theory study of neutral and oxidized thiophene oligomersDai, Yafei / Wei, Chengwei / Blaisten-Barojas, Estela et al. | 2013
-
Graph representation of protein free energy landscapeLi, Minghai / Duan, Mojie / Fan, Jue / Han, Li / Huo, Shuanghong et al. | 2013
-
Note: Transient negative ions as initiators of oxygen fixation in <20 eV electron-irradiated DNAMassey, Sylvain / Bass, Andrew D. / Sanche, Léon et al. | 2013
-
Erratum: “Path integral Monte Carlo study of quantum hard-sphere solids” [Sesé, Luis M. et al. | 2013
J. Chem. Phys. 139, 044502 (2013)] -
Publisher's Note: “Fluctuation driven height reduction of crosslinked polymer brushes: A Monte Carlo study” [Lang, M. / Hoffmann, M. / Dockhorn, R. / Werner, M. / Sommer, J.-U. et al. | 2013
J. Chem. Phys. 139, 164903 (2013)] -
Full dimensional potential energy surface for the ground state of $\mathbf {H_4^+}$ system based on triatomic-in-molecules formalismSanz-Sanz, Cristina / Roncero, Octavio / Paniagua, Miguel / Aguado, Alfredo et al. | 2013