Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations (Englisch)
Nationallizenz
- Neue Suche nach: Lee, Michael S.
- Neue Suche nach: Olson, Mark A.
- Neue Suche nach: Lee, Michael S.
- Neue Suche nach: Olson, Mark A.
In:
The Journal of Chemical Physics
;
139
, 4
;
044119-
;
2013
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations
-
Beteiligte:Lee, Michael S. ( Autor:in ) / Olson, Mark A. ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 139, 4 ; 044119-
-
Verlag:
- Neue Suche nach: American Institute of Physics
-
Erscheinungsdatum:28.07.2013
-
Format / Umfang:6 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Datenquelle:
Inhaltsverzeichnis – Band 139, Ausgabe 4
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.
- 041101
-
Communication: Some critical features of the potential energy surface for the Cl + H2O → HCl + OH forward and reverse reactionsGuo, Yundong / Zhang, Meiling / Xie, Yaoming / Schaefer, Henry F. et al. | 2013
- 041102
-
Communication: Fundamental equation of state correlation with hybrid data setsRutkai, G. / Thol, M. / Lustig, R. / Span, R. / Vrabec, J. et al. | 2013
- 041103
-
Communication: Long-range angular correlations in liquid waterLiu, Yu / Wu, Jianzhong et al. | 2013
- 044101
-
The multi-configuration self-consistent field method within a polarizable embedded frameworkHedega˚rd, Erik Donovan / List, Nanna H. / Jensen, Hans Jo&slash;rgen Aagaard / Kongsted, Jacob et al. | 2013
- 044102
-
Higher-order kinetic expansion of quantum dissipative dynamics: Mapping quantum networks to kinetic networksWu, Jianlan / Cao, Jianshu et al. | 2013
- 044103
-
Qualitative change of character of dispersive interaction with intermolecular distanceHaslmayr, Johannes / Renger, Thomas et al. | 2013
- 044104
-
A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H2Conte, Riccardo / Fu, Bina / Kamarchik, Eugene / Bowman, Joel M. et al. | 2013
- 044105
-
Adaptive single replica multiple state transition interface samplingDu, Wei-Na / Bolhuis, Peter G. et al. | 2013
- 044106
-
Generalized coupling parameter expansion: Application to square well and Lennard-Jones fluidsRamana, A. Sai Venkata et al. | 2013
- 044107
-
Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernelBaczewski, Andrew D. / Bond, Stephen D. et al. | 2013
- 044108
-
Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of α- and γ-RDXPereverzev, Andrey / Sewell, Thomas D. / Thompson, Donald L. et al. | 2013
- 044109
-
Development of a ReaxFF potential for Pd/O and application to palladium oxide formationSenftle, Thomas P. / Meyer, Randall J. / Janik, Michael J. / van Duin, Adri C. T. et al. | 2013
- 044110
-
Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersectionMendive-Tapia, David / Vacher, Morgane / Bearpark, Michael J. / Robb, Michael A. et al. | 2013
- 044111
-
Vibrational solvatochromism: Towards systematic approach to modeling solvation phenomenaBłasiak, Bartosz / Lee, Hochan / Cho, Minhaeng et al. | 2013
- 044112
-
Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schro¨dinger equation methodNakashima, Hiroyuki / Nakatsuji, Hiroshi et al. | 2013
- 044113
-
Energy and shape relaxation in binary atomic systems with realistic quantum cross sectionsSospedra-Alfonso, Reinel / Shizgal, Bernie D. et al. | 2013
- 044114
-
General coalescence conditions for the exact wave functions: Higher-order relations for two-particle systemsKurokawa, Yusaku I. / Nakashima, Hiroyuki / Nakatsuji, Hiroshi et al. | 2013
- 044115
-
Entanglement dynamics of two qubits coupled individually to Ohmic bathsDuan, Liwei / Wang, Hui / Chen, Qing-Hu / Zhao, Yang et al. | 2013
- 044116
-
A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM methodCaricato, Marco et al. | 2013
- 044117
-
Influence of neighboring reactive particles on diffusion-limited reactionsEun, Changsun / Kekenes-Huskey, Peter M. / McCammon, J. Andrew et al. | 2013
- 044118
-
Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave functionSaitow, Masaaki / Kurashige, Yuki / Yanai, Takeshi et al. | 2013
- 044119
-
Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulationsLee, Michael S. / Olson, Mark A. et al. | 2013
- 044120
-
Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theoryShiga, Motoyuki / Masia, Marco et al. | 2013
- 044301
-
Magnetic hollow cages with colossal momentsWu, Menghao / Jena, Puru et al. | 2013
- 044302
-
Finite size line broadening and superradiance of optical transitions in two dimensional long-range ordered molecular aggregatesMu¨ller, Mathias / Paulheim, Alexander / Eisfeld, Alexander / Sokolowski, Moritz et al. | 2013
- 044303
-
On the electronic structure of the low lying electronic states of vanadium trioxideLee, Elizabeth M. Y. / Zhu, Xiaolei / Yarkony, David R. et al. | 2013
- 044304
-
Dissipative electron transfer dynamics in mixed valence dimers: Microscopic approach to the solid state problemPalii, Andrew / Bosch-Serrano, Cristian / Clemente-Juan, Juan Modesto / Coronado, Eugenio / Tsukerblat, Boris et al. | 2013
- 044305
-
Field-free orientation by a single-cycle THz pulse: The NaI and IBr moleculesZhao, Ze-Yu / Han, Yong-Chang / Huang, Yin / Cong, Shu-Lin et al. | 2013
- 044306
-
Accurate theoretical study on 18 Λ-S and 50 Ω states of CS in the gas phase: Potential energy curves, spectroscopic parameters, and spin-orbit couplingShi, Deheng / Niu, Xianghong / Sun, Jinfeng / Zhu, Zunlue et al. | 2013
- 044307
-
Laser initiated reactions in N2O clusters studied by time-sliced ion velocity imaging techniqueHonma, Kenji et al. | 2013
- 44308
-
Photoelectron spectroscopy of boron-gold alloy clusters and boron boronyl clusters: B3Aun- and B3(BO)n- (nChen, Qiang et al. | 2013
- 044308
-
Photoelectron spectroscopy of boron-gold alloy clusters and boron boronyl clusters: B3Aun− and B3(BO)n− (n = 1, 2)Chen, Qiang / Bai, Hui / Zhai, Hua-Jin / Li, Si-Dian / Wang, Lai-Sheng et al. | 2013
- 044309
-
Global ab initio ground-state potential energy surface of N4Paukku, Yuliya / Yang, Ke R. / Varga, Zoltan / Truhlar, Donald G. et al. | 2013
- 044310
-
Structures, energies, and bonding in the water heptamerAcelas, Nancy / Hincapie´, Gina / Guerra, Doris / David, Jorge / Restrepo, Albeiro et al. | 2013
- 044311
-
The role of Rydberg states in photoionization of NO2 and (NO+, O−) ion pair formation induced by one VUV photonMarggi Poullain, S. / Veyrinas, K. / Billaud, P. / Lebech, M. / Picard, Y. J. / Lucchese, R. R. / Dowek, D. et al. | 2013
- 044312
-
Photoelectron spectroscopy and theoretical study of M(IO3)2− (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behaviorHou, Gao-Lei / Wu, Miao Miao / Wen, Hui / Sun, Qiang / Wang, Xue-Bin / Zheng, Wei-Jun et al. | 2013
- 44312
-
Photoelectron spectroscopy and theoretical study of M(IO3)2- (MHou, Gao-Lei et al. | 2013
- 044313
-
Jet spectroscopy of buckybowl: Electronic and vibrational structures in the S0 and S1 states of triphenylene and sumaneneKunishige, Sachi / Kawabata, Megumi / Baba, Masaaki / Yamanaka, Takaya / Morita, Yuki / Higashibayashi, Shuhei / Sakurai, Hidehiro et al. | 2013
- 044501
-
Observation of nanophase segregation in LiCl aqueous solutions from transient grating experimentsBove, L. E. / Dreyfus, C. / Torre, R. / Pick, R. M. et al. | 2013
- 044502
-
Path integral Monte Carlo study of quantum-hard sphere solidsSese´, Luis M. et al. | 2013
- 044503
-
Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bendImoto, Sho / Xantheas, Sotiris S. / Saito, Shinji et al. | 2013
- 044504
-
Length scales and interfacial potentials in ion hydrationShi, Yu / Beck, Thomas L. et al. | 2013
- 044505
-
Influence of Fo¨rster-type energy transfer on the vibrational relaxation of anionic hydration shellsLotze, Stephan / Bakker, Huib J. et al. | 2013
- 044506
-
How a solute-pump/solvent-probe spectroscopy can reveal structural dynamics: Polarizability response spectra as a two-dimensional solvation spectroscopySun, Xiang / Stratt, Richard M. et al. | 2013
- 044507
-
Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulationsXiang, Ye / Du, Jincheng / Smedskjaer, Morten M. / Mauro, John C. et al. | 2013
- 044508
-
The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation studyPaul, Subrata / Paul, Sandip et al. | 2013
- 044509
-
Cooperative dynamic and diffusion behavior above and below the dynamical crossover of supercooled waterPicasso, Germa´n C. / Malaspina, David C. / Carignano, Marcelo A. / Szleifer, Igal et al. | 2013
- 044510
-
Linear and nonlinear density response functions for a simple atomic fluidDalton, Benjamin A. / Glavatskiy, Kirill S. / Daivis, Peter J. / Todd, B. D. / Snook, Ian K. et al. | 2013
- 044701
-
Scale effects in the latent heat of melting in nanoporesShin, J.-H. / Parlange, J.-Y. / Deinert, M. R. et al. | 2013
- 044702
-
Ferroelectric mechanism of croconic acid: A first-principles and Monte Carlo studyCai, Yaxuan / Luo, Shijun / Zhu, Zhanwu / Gu, Haoshuang et al. | 2013
- 044703
-
Charge-induced distortion and stabilization of surface transfer doped porphyrin filmsSmets, Y. / Stark, C. B. / Lach, S. / Schmitt, F. / Wright, C. A. / Wanke, M. / Ley, L. / Ziegler, C. / Pakes, C. I. et al. | 2013
- 044704
-
On the Green-Kubo relationship for the liquid-solid friction coefficientBocquet, Lyde´ric / Barrat, Jean-Louis et al. | 2013
- 044705
-
Methanol synthesis on ZnO(0001). II. Structure, energetics, and vibrational signature of reaction intermediatesKiss, Janos / Frenzel, Johannes / Meyer, Bernd / Marx, Dominik et al. | 2013
- 044706
-
Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphitePetucci, Justin / LeBlond, Carl / Karimi, Majid / Vidali, Gianfranco et al. | 2013
- 044707
-
On the fly first principles study of the classical scattering of an Ar atom from the LiF(100) surfaceAzuri, Asaf / Pollak, Eli et al. | 2013
- 044708
-
Comparative study of phenol and thiophenol adsorption on Cu(110)Kitaguchi, Y. / Habuka, S. / Mitsui, T. / Okuyama, H. / Hatta, S. / Aruga, T. et al. | 2013
- 044709
-
Origin of anomalous strain effects on the molecular adsorption on boron-doped grapheneKang, Joongoo / Kim, Yong-Hyun / Glatzmaier, Greg C. / Wei, Su-Huai et al. | 2013
- 044710
-
First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalystsOberhofer, Harald / Reuter, Karsten et al. | 2013
- 044711
-
Chirality dependence of quantum thermal transport in carbon nanotubes at low temperatures: A first-principles studyHata, Tomoyuki / Kawai, Hiroki / Ohto, Tatsuhiko / Yamashita, Koichi et al. | 2013
- 044712
-
Adsorption of hydrogen on the surface and sub-surface of Cu(111)Mudiyanselage, Kumudu / Yang, Yixiong / Hoffmann, Friedrich M. / Furlong, Octavio J. / Hrbek, Jan / White, Michael G. / Liu, Ping / Stacchiola, Dari´o J. et al. | 2013
- 044713
-
Hollow gold nanorectangles: The roles of polarization and substrateNear, Rachel D. / El-Sayed, Mostafa A. et al. | 2013
- 044714
-
First principles study of hydroxyapatite surfaceSlepko, Alexander / Demkov, Alexander A. et al. | 2013
- 044715
-
Surface-enhanced Raman spectroscopic studies of the Au-pentacene interface: A combined experimental and theoretical investigationAdil, D. / Guha, S. et al. | 2013
- 044716
-
Proton dynamics in ice VII at high pressuresFinkelstein, Y. / Moreh, R. et al. | 2013
- 044901
-
Shape characteristics of equilibrium and non-equilibrium fractal clustersMansfield, Marc L. / Douglas, Jack F. et al. | 2013
- 044902
-
Polymer translocation through a gradient channelZhang, Shuang / Wang, Chao / Sun, Li-Zhen / Li, Chao-Yang / Luo, Meng-Bo et al. | 2013
- 044903
-
Resonance Raman overtones reveal vibrational displacements and dynamics of crystalline and amorphous poly(3-hexylthiophene) chains in fullerene blendsGao, Jian / Grey, John K. et al. | 2013
- 044904
-
Effects of the dipolar interaction on the equilibrium morphologies of a single supramolecular magnetic filament in bulkSa´nchez, Pedro A. / Cerda`, Joan J. / Sintes, Toma´s / Holm, Christian et al. | 2013
- 044905
-
Modified scaling principle for rotational relaxation in a model for suspensions of rigid rodsTse, Ying-Lung Steve / Andersen, Hans C. et al. | 2013
- 044906
-
Modeling the collective relaxation time of glass-forming polymers at intermediate length scales: Application to polyisobutyleneColmenero, Juan / Alvarez, Fernando / Khairy, Yasmin / Arbe, Arantxa et al. | 2013
- 044907
-
Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquidsBuyukdagli, Sahin / Ala-Nissila, T. et al. | 2013
- 044908
-
Kinetics of particle wrapping by a vesicleMirigian, Stephen / Muthukumar, Murugappan et al. | 2013
- 044909
-
Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal modelsKalyuzhnyi, Y. V. / Marshall, B. D. / Chapman, W. G. / Cummings, P. T. et al. | 2013
- 044910
-
Conformational switching of modified guest chains in polymer brushesRomeis, D. / Sommer, J.-U. et al. | 2013
- 044911
-
Effects of domain morphology on kinetics of fluid phase separationRoy, Sutapa / Das, Subir K. et al. | 2013
- 044912
-
Confinement dynamics of a semiflexible chain inside nano-spheresFathizadeh, A. / Heidari, Maziar / Eslami-Mossallam, B. / Ejtehadi, M. R. et al. | 2013
- 044913
-
Dendritic brushes under theta and poor solvent conditionsGergidis, Leonidas N. / Kalogirou, Andreas / Charalambopoulos, Antonios / Vlahos, Costas et al. | 2013
- 045101
-
Low absorption state of phycocyanin from Acaryochloris marina antenna system: On the interplay between ionic strength and excitonic couplingNganou, Collins et al. | 2013
- 045102
-
Proteins in the electric field near the surface of micaStarzyk, Anna / Cieplak, Marek et al. | 2013
- 045103
-
Effect of quantum tunneling on single strand breaks in a modeled gas phase cytidine nucleotide induced by low energy electron: A theoretical approachBhaskaran, Renjith / Sarma, Manabendra et al. | 2013
- 045104
-
Critical fluctuations in DOPC/DPPC-d62/cholesterol mixtures: 2H magnetic resonance and relaxationDavis, James H. / Ziani, Latifa / Schmidt, Miranda L. et al. | 2013
- 045105
-
Scaling analysis of bio-molecular dynamics derived from elastic incoherent neutron scattering experimentsDoster, W. / Nakagawa, H. / Appavou, M. S. et al. | 2013
- 046101
-
Note: The universal relations for the critical point parametersApfelbaum, E. M. / Vorob'ev, V. S. et al. | 2013
- 046102
-
Note: Is it symmetric or not?Stanton, John F. et al. | 2013
-
Comment on “Experimental evidence for excess entropy discontinuities in glass-forming solutions” [Bogdan, Anatoli / Loerting, Thomas et al. | 2013
J. Chem. Phys. 136, 074515 (2012)] -
Response to “Comment on ‘Experimental evidence for excess entropy discontinuities in glass-forming solutions”’ [Lienhard, Daniel M. / Zobrist, Bernhard / Zuend, Andreas / Krieger, Ulrich K. / Peter, Thomas et al. | 2013
J. Chem. Phys. 139, 047101 (2013)] - 049901
-
Publisher's Note: “Monte Carlo and theoretical calculations of the first four perturbation coefficients in the high temperature series expansion of the free energy for discrete and core-softened potential models” [J. Chem. Phys. 138, 244115 (2013)]Zhou, Shiqi / Solana, J. R. et al. | 2013
- 049902
-
Erratum: “First principle evaluation of the chiroptical activity of the di-phenyl-diazene derivatives” [J. Chem. Phys. 137, 124307 (2012)]Benassi, Enrico / Corni, Stefano et al. | 2013