Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields (English)
National licence
- New search for: Beran, Gregory J. O.
- New search for: Beran, Gregory J. O.
In:
The Journal of Chemical Physics
;
130
, 16
;
164115-
;
2009
- Article (Journal) / Electronic Resource
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Title:Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
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Contributors:Beran, Gregory J. O. ( author )
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Published in:The Journal of Chemical Physics ; 130, 16 ; 164115-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2009-04-28
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Size:9 pages
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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 130, Issue 16
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.
- 161101
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Theory of competitive adsorption-nucleation in polypeptide-mediated biomineralizationMuthukumar, M. et al. | 2009
- 164101
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Net transport due to noise-induced internal reciprocating motionMakhnovskii, Yurii A. / Rozenbaum, Viktor M. / Yang, Dah-Yen / Lin, Sheng Hsien et al. | 2009
- 164102
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Coverage of dynamic correlation effects by density functional theory functionals: Density-based analysis for neonJankowski, K. / Nowakowski, K. / Grabowski, I. / Wasilewski, J. et al. | 2009
- 164103
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An efficient generalized polyelectron population analysis in orbital spaces: The hole-expansion methodologyKarafiloglou, P. et al. | 2009
- 164104
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Optimal sampling efficiency in Monte Carlo simulation with an approximate potentialCoe, Joshua D. / Sewell, Thomas D. / Shaw, M. Sam et al. | 2009
- 164105
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Bottlenecks to vibrational energy flow in carbonyl sulfide: Structures and mechanismsPasˇkauskas, R. / Chandre, C. / Uzer, T. et al. | 2009
- 164106
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Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methodsWeigend, Florian / Kattannek, Marco / Ahlrichs, Reinhart et al. | 2009
- 164107
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Dissociation aided and side chain sampling enhanced Hamiltonian replica exchangeMu, Yuguang et al. | 2009
- 164108
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Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–PtFiggen, Detlev / Peterson, Kirk A. / Dolg, Michael / Stoll, Hermann et al. | 2009
- 164109
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Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix methodDePrince, A. Eugene / Mazziotti, David A. et al. | 2009
- 164110
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Intracule functional models. IV. Basis set effectsPearson, Jason K. / Crittenden, Deborah L. / Gill, Peter M. W. et al. | 2009
- 164111
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Calculating solution redox free energies with emph TYPE="1">ab initio quantum mechanical-molecular mechanical minimum free energy path methodZeng, Xiancheng et al. | 2009
- 164111
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Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path methodZeng, Xiancheng / Hu, Hao / Hu, Xiangqian / Yang, Weitao et al. | 2009
- 164112
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Exploring the capabilities of quantum optimal dynamic discriminationBeltrani, Vincent / Ghosh, Pritha / Rabitz, Herschel et al. | 2009
- 164113
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Nonadiabatic corrections to rovibrational levels of H2Pachucki, Krzysztof / Komasa, Jacek et al. | 2009
- 164114
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Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functionsBarysz, Maria / Mentel, Łukasz / Leszczyn´ski, Jerzy et al. | 2009
- 164115
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Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fieldsBeran, Gregory J. O. et al. | 2009
- 164116
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Analysis and classification of symmetry breaking in linear ABA-type triatomicsLi, Xiangzhu / Paldus, Josef et al. | 2009
- 164117
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Bubble merging in breathing DNA as a vicious walker problem in opposite potentialsPedersen, Jonas Nyvold / Hansen, Mikael Sonne / Novotny´, Toma´sˇ / Ambjo¨rnsson, Tobias / Metzler, Ralf et al. | 2009
- 164118
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Microcanonical rates, gap times, and phase space dividing surfacesEzra, Gregory S. / Waalkens, Holger / Wiggins, Stephen et al. | 2009
- 164301
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Fine structure and hyperfine perturbations in the pure rotational spectrum of the VCl radical in its X 5Δr stateHalfen, D. T. / Ziurys, L. M. / Brown, John M. et al. | 2009
- 164302
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H3++H2 isotopic system at low temperatures: Microcanonical model and experimental studyHugo, Edouard / Asvany, Oskar / Schlemmer, Stephan et al. | 2009
- 164303
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Pure rotational spectra of the CCCF radicalYoshikawa, Takashi / Sumiyoshi, Yoshihiro / Endo, Yasuki et al. | 2009
- 164304
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Structures and reactions of methanol molecules on cobalt cluster ions studied by infrared photodissociation spectroscopyHirabayashi, Shinichi / Okawa, Ryuji / Ichihashi, Masahiko / Kawazoe, Yoshiyuki / Kondow, Tamotsu et al. | 2009
- 164305
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Nitrous oxide dimer: An emph TYPE="1">ab initio coupled-cluster study of isomers, interconversions, and infrared fundamental bands, and experimental observation of a new fundamental for the polar isomerBerner, G.M. et al. | 2009
- 164305
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Nitrous oxide dimer: An ab initio coupled-cluster study of isomers, interconversions, and infrared fundamental bands, and experimental observation of a new fundamental for the polar isomerBerner, G. M. / East, A. L. L. / Afshari, Mahin / Dehghany, M. / Moazzen-Ahmadi, N. / McKellar, A. R. W. et al. | 2009
- 164306
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Theoretical study of proton tunneling in the excited state of tropoloneWo´jcik, Marek J. / Boda, Łukasz / Boczar, Marek et al. | 2009
- 164307
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R-matrix calculation of low-energy electron collisions with uracilDora, Amar / Tennyson, Jonathan / Bryjko, Lilianna / van Mourik, Tanja et al. | 2009
- 164308
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Excited states of Nb3N2 and Nb3C2: Density functional theory, CASSCF, and MRCI studiesAddicoat, Matthew A. / Metha, Gregory F. et al. | 2009
- 164309
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The electronic spectrum of the fluoroborane free radical. I. Theoretical calculation of the vibronic energy levels of the ground and first excited electronic statesSunahori, Fumie X. / Clouthier, Dennis J. / Carter, Stuart / Tarroni, Riccardo et al. | 2009
- 164310
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The electronic spectrum of the fluoroborane free radical. II. Analysis of laser-induced fluorescence and single vibronic level emission spectraSunahori, Fumie X. / Clouthier, Dennis J. et al. | 2009
- 164311
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Photoionization efficiency spectroscopy and density functional theory investigations of RhHo2On (n=0–2) clustersGentleman, Alexander S. / Addicoat, Matthew A. / Dryza, Viktoras / Gascooke, Jason R. / Buntine, Mark A. / Metha, Gregory F. et al. | 2009
- 164312
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Site-dependent photodissociation of vibrationally excited CD3NH2Marom, Ran / Weiss, Tal / Rosenwaks, Salman / Bar, Ilana et al. | 2009
- 164313
-
Stable T2Sin (T=Fe,Co,Ni,1≤n≤8) cluster motifsRobles, R. / Khanna, S. N. et al. | 2009
- 164314
-
Roto-translational Raman spectra of pairs of hydrogen molecules from first principlesGustafsson, Magnus / Frommhold, Lothar / Li, Xiaoping / Hunt, K. L. C. et al. | 2009
- 164315
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Tensor cross sections and collisional depolarization of OH(X 2Π) in collisions with heliumDagdigian, Paul J. / Alexander, Millard H. et al. | 2009
- 164501
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Structural properties of glucose-dimethylsulfoxide solutions probed by Raman spectroscopyPaolantoni, Marco / Gallina, Maria Elena / Sassi, Paola / Morresi, Assunta et al. | 2009
- 164502
-
On dynamic heterogeneity in supercooled liquidsGraessley, William W. et al. | 2009
- 164503
-
Phase-resolved two-dimensional spectroscopy based on collinear n-wave mixing in the ultrafast time domainKuehn, W. / Reimann, K. / Woerner, M. / Elsaesser, T. et al. | 2009
- 164504
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Rotation of methyl radicals in a solid krypton matrixKiljunen, Toni / Popov, Evgeny / Kunttu, Henrik / Eloranta, Jussi et al. | 2009
- 164505
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Translational and internal states of hydrogen molecules produced from the ultraviolet photodissociation of amorphous solid methanolHama, Tetsuya / Yokoyama, Masaaki / Yabushita, Akihiro / Kawasaki, Masahiro et al. | 2009
- 164506
-
Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: A vibrational circular dichroism study of glycidol in waterYang, Guochun / Xu, Yunjie et al. | 2009
- 164507
-
Transport properties of highly asymmetric hard-sphere mixturesBannerman, Marcus N. / Lue, Leo et al. | 2009
- 164508
-
Efficient approach to nucleation and growth dynamics: Stationary diffusion flux modelvan Putten, Dennis S. / Kalikmanov, Vitaly I. et al. | 2009
- 164509
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Bottom-up derivation of an effective thermostat for united atoms simulations of waterEriksson, Anders / Jacobi, Martin Nilsson / Nystro¨m, Johan / Tunstro&slash;m, Kolbjo&slash;rn et al. | 2009
- 164510
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Purely absorptive three-dimensional infrared spectroscopyGarrett-Roe, Sean / Hamm, Peter et al. | 2009
- 164511
-
Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulationHuang, Huan Cong / Kwak, Sang Kyu / Singh, Jayant K. et al. | 2009
- 164512
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Critical cavity in the stretched fluid studied using square-gradient density-functional model with triple-parabolic free energyIwamatsu, Masao et al. | 2009
- 164513
-
Osmotic compression of droplets of hard rods: A computer simulation studyTrukhina, Yu. / Jungblut, S. / van der Schoot, P. / Schilling, T. et al. | 2009
- 164514
-
Structures and magnetic properties of SinMn (n=1–15) clustersLi, Jian-rong / Wang, Guang-hou / Yao, Chang-hong / Mu, Yue-wen / Wan, Jian-guo / Han, Min et al. | 2009
- 164515
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Master curves and radial distribution functions for shear dilatancy of liquid n-hexadecane via nonequilibrium molecular dynamics simulationsTseng, Huan-Chang / Wu, Jiann-Shing / Chang, Rong-Yeu et al. | 2009
- 164516
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On the structure of high-pressure high-temperature η-O2Lundegaard, Lars F. / Guillaume, Christophe / McMahon, Malcolm I. / Gregoryanz, Eugene / Merlini, Marco et al. | 2009
- 164517
-
First-principles investigation of isomerization by proton transfer in β-fumaric acid crystalDopieralski, P. / Panek, J. / Latajka, Z. et al. | 2009
- 164518
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Electron transfer dynamics: Zusman equation versus exact theoryShi, Qiang / Chen, Liping / Nan, Guangjun / Xu, Ruixue / Yan, YiJing et al. | 2009
- 164519
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The structure of diaminodurene and the dynamics of the methyl groupsSobczyk, L. / Prager, M. / Sawka-Dobrowolska, W. / Bator, G. / Pawlukojc´, A. / Grech, E. / van Eijck, L. / Ivanov, A. / Rols, S. / Wuttke, J. et al. | 2009
- 164520
-
Theoretical investigation of methane under pressureSpanu, Leonardo / Donadio, Davide / Hohl, Detlef / Galli, Giulia et al. | 2009
- 164521
-
Nanoscale organization in piperidinium-based room temperature ionic liquidsTriolo, Alessandro / Russina, Olga / Fazio, Barbara / Appetecchi, Giovanni Battista / Carewska, Maria / Passerini, Stefano et al. | 2009
- 164522
-
Nonergodic activated kinetics in polar mediaMatyushov, Dmitry V. et al. | 2009
- 164701
-
Effective interactions in multisite cells for adsorption in microporous materialsDemontis, Pierfranco / Pazzona, Federico G. / Suffritti, Giuseppe B. et al. | 2009
- 164702
-
First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potentialShimazaki, Tomomi / Asai, Yoshihiro et al. | 2009
- 164703
-
Analyte chemisorption and sensing on n- and p-channel copper phthalocyanine thin-film transistorsYang, Richard D. / Park, Jeongwon / Colesniuc, Corneliu N. / Schuller, Ivan K. / Royer, James E. / Trogler, William C. / Kummel, Andrew C. et al. | 2009
- 164704
-
Adsorption of a Ru(II) dye complex on the Au(111) surface: Photoemission and scanning tunneling microscopyMayor, Louise C. / Saywell, Alex / Magnano, Graziano / Satterley, Christopher J. / Schnadt, Joachim / O’Shea, James N. et al. | 2009
- 164705
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Non-IPR C60 solidsLo¨ffler, Daniel / Bajales, Noelia / Cudaj, Marcus / Weis, Patrick / Lebedkin, Sergei / Bihlmeier, Angela / Tew, David P. / Klopper, Wim / Bo¨ttcher, Artur / Kappes, Manfred M. et al. | 2009
- 164706
-
Mediation of chain reactions by propagating radicals during halogenation of H-masked Si(100): Implications for atomic-scale lithography and processingFerng, Shyh-Shin / Wu, Shiao-Ting / Lin, Deng-Sung / Chiang, Tai C. et al. | 2009
- 164707
-
Free energy analysis for adsorption-induced lattice transition of flexible coordination frameworkWatanabe, Satoshi / Sugiyama, Hayato / Adachi, Hirobumi / Tanaka, Hideki / Miyahara, Minoru T. et al. | 2009
- 164708
-
Numerical approach to time-dependent quantum transport and dynamical Kondo transitionZheng, Xiao / Jin, Jinshuang / Welack, Sven / Luo, Meng / Yan, YiJing et al. | 2009
- 164709
-
Assembly dynamics of two-β sheets revealed by molecular dynamics simulationsXu, Weixin / Ping, Jiang / Li, Weifeng / Mu, Yuguang et al. | 2009
- 164710
-
Accurately determining single molecule trajectories of molecular motion on surfacesClaytor, Kevin / Khatua, Saumyakanti / Guerrero, Jason M. / Tcherniak, Alexei / Tour, James M. / Link, Stephan et al. | 2009
- 164711
-
Evaluating the ability to form single crystalYe, Xiang-Xi / Ming, Chen / Hu, Yun-Cheng / Ning, Xi-Jing et al. | 2009
- 164712
-
Hydrodynamic friction coefficients of coated spherical particlesCichocki, B. / Felderhof, B. U. et al. | 2009
- 164713
-
Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanoporesMalijevsky´, Alexandr / Li´sal, Martin et al. | 2009
- 164714
-
Mechanism and dynamics of the reaction of XeF2 with fluorinated Si(100): Possible role of gas phase dissociation of a surface reaction product in plasmaless etchingHefty, R. C. / Holt, J. R. / Tate, M. R. / Ceyer, S. T. et al. | 2009
- 164901
-
Density functional theory for adsorption of colloids on the polymer-tethered surfaces: Effect of polymer chain architectureXu, Xiaofei / Cao, Dapeng et al. | 2009
- 164902
-
Simulating dynamic crossover behavior of semiflexible linear polymers in solution and in the meltSteinhauser, M. O. / Schneider, J. / Blumen, A. et al. | 2009
- 164903
-
Conformational behavior of diblock comb copolymersKonovalov, M. A. / Kramarenko, E. Yu. / Khokhlov, A. R. / Reineker, P. et al. | 2009
- 164904
-
Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentrationRami´rez-Soli´s, A. / Kirtman, B. / Bernal-Ja´quez, R. / Zicovich-Wilson, C. M. et al. | 2009
- 164905
-
Equilibrium polymerization models of re-entrant self-assemblyDudowicz, Jacek / Douglas, Jack F. / Freed, Karl F. et al. | 2009
- 164906
-
Absolute FKBP binding affinities obtained via nonequilibrium unbinding simulationsYtreberg, F. Marty et al. | 2009
- 164907
-
Symmetry and order in systems chemistryWagner, Nathaniel / Ashkenasy, Gonen et al. | 2009
- 164908
-
The structure of random packings of freely jointed chains of tangent hard spheresKarayiannis, Nikos Ch. / Foteinopoulou, Katerina / Laso, Manuel et al. | 2009
- 164909
-
Synchrotron investigation on the sheared structure evolution of syndiotactic polypropylene crystallization processWen, Huiying / Jiang, Shichun / Men, Yongfeng / Zhang, Xuequan / An, Lijia / Wu, Zhonghua / Okuda, Hiroshi et al. | 2009
- 165101
-
Theoretical evidence of barrier-free proton transfer in 7-azaindole-water cluster anionsChen, Hsing-Yin / Young, Po-Yu / Hsu, Sodio C. N. et al. | 2009
- 165102
-
Formation of lamellar structures from spherical particlesLi, Zhidong / Wu, Jianzhong et al. | 2009
- 165103
-
Nuclear relaxation and critical fluctuations in membranes containing cholesterolMcConnell, Harden et al. | 2009
-
Effect of knotting on polymer shapes and their enveloping ellipsoidsMillett, Kenneth C. / Plunkett, Patrick / Piatek, Michael / Rawdon, Eric J. / Stasiak, Andrzej et al. | 2009
- 165105
-
Profiles of equilibrium constants for self-association of aromatic moleculesBeshnova, Daria A. / Lantushenko, Anastasia O. / Davies, David B. / Evstigneev, Maxim P. et al. | 2009
- 165106
-
Coherence resonance induced by the deviation of non-Gaussian noise in coupled Hodgkin–Huxley neuronsGong, Yubing / Xie, Yanhang / Hao, Yinghang et al. | 2009
- 166101
-
On nonadiabatic calculation of dipole momentsFerna´ndez, Francisco M. et al. | 2009
- 166102
-
Comment on “Dipole moment and hyperfine parameters of H35Cl and D35Cl” [J. Chem. Phys. 53, 1686 (1970)]Kaiser, E. W. et al. | 2009
- 166102
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Comment on "Dipole moment and hyperfine parameters of H35Cl and D35Cl" [J. Chem. Phys. emph TYPE="3">53, 1686 (1970)]Kaiser, E.W. et al. | 2009
- 169901
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Erratum: “Quadratic canonical transformation theory and higher order density matrices” [J. Chem. Phys. 130, 124102 (2009)]Neuscamman, Eric / Yanai, Takeshi / Chan, Garnet Kin-Lic et al. | 2009
- 169901
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Erratum: "Quadratic canonical transformation theory and higher order density matrices" [J. Chem. Phys. emph TYPE="3">130, 124102 (2009)]Neuscamman, Eric et al. | 2009
- 169902
-
Erratum: "The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase" [J. Chem. Phys. emph TYPE="3">128, 044316 (2008)]Vall-llosera, G. et al. | 2009
- 169902
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Erratum: “The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)]Vall-llosera, G. / Gao, B. / Kivima¨ki, A. / Coreno, M. / A´lvarez Ruiz, J. / de Simone, M. / A˚gren, H. / Rachlew, E. et al. | 2009
- 169903
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Publisher’s Note: “Excitation mechanism in the photoisomerization of a surface-bound azobenzene derivative: Role of the metallic substrate” [J. Chem. Phys. 129, 164102 (2008)]Hagen, Sebastian / Kale, Peter / Leyssner, Felix / Nandi, Dhananjay / Wolf, Martin / Tegeder, Petra et al. | 2009
- 169903
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Publisher's Note: "Excitation mechanism in the photoisomerization of a surface-bound azobenzene derivative: Role of the metallic substrate" [J. Chem. Phys. emph TYPE="3">129, 164102 (2008)]Hagen, Sebastian et al. | 2009