Enhancement of canonical sampling by virtual-state transitions (Englisch)
- Neue Suche nach: Higo, Junichi
- Neue Suche nach: Higo, Junichi
- Neue Suche nach: Kasahara, Kota
- Neue Suche nach: Dasgupta, Bhaskar
- Neue Suche nach: Nakamura, Haruki
In:
The journal of chemical physics
;
146
, 4
; 44104
;
2017
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:Enhancement of canonical sampling by virtual-state transitions
-
Beteiligte:
-
Erschienen in:The journal of chemical physics ; 146, 4 ; 44104
-
Verlag:
- Neue Suche nach: AIP
-
Erscheinungsort:Melville, NY
-
Erscheinungsdatum:2017
-
ISSN:
-
ZDBID:
-
DOI:
-
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 146, 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.
-
Perspective: On the active site model in computational catalyst screeningReuter, Karsten / Plaisance, Craig P. / Oberhofer, Harald / Andersen, Mie et al. | 2017
-
Communication: Dissolution DNP reveals a long-lived deuterium spin state imbalance in methyl groupsJhajharia, Aditya / Weber, Emmanuelle M. M. / Kempf, James G. / Abergel, Daniel / Bodenhausen, Geoffrey / Kurzbach, Dennis et al. | 2017
-
Communication: Improved ab initio molecular dynamics by minimally biasing with experimental dataWhite, Andrew D. / Knight, Chris / Hocky, Glen M. / Voth, Gregory A. et al. | 2017
-
Communication: Re-entrant limits of stability of the liquid phase and the Speedy scenario in colloidal model systemsRovigatti, Lorenzo / Bianco, Valentino / Tavares, José Maria / Sciortino, Francesco et al. | 2017
-
Effect of high-frequency modes on singlet fission dynamicsFujihashi, Yuta / Chen, Lipeng / Ishizaki, Akihito / Wang, Junling / Zhao, Yang et al. | 2017
-
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemesChai, Jeng-Da et al. | 2017
-
The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory methodKjærgaard, Thomas et al. | 2017
-
Enhancement of canonical sampling by virtual-state transitionsHigo, Junichi / Kasahara, Kota / Dasgupta, Bhaskar / Nakamura, Haruki et al. | 2017
-
Nitrogen doped nanographene structures; study on the adsorption of nucleobases, nucleotides, and their triphosphate derivatives using mixed docking, MD, and QM/MM approachesGhadari, Rahim et al. | 2017
-
Efficient parameter sensitivity computation for spatially extended reaction networksLester, C. / Yates, C. A. / Baker, R. E. et al. | 2017
-
Electron transport in real time from first-principlesMorzan, Uriel N. / Ramírez, Francisco F. / González Lebrero, Mariano C. / Scherlis, Damián A. et al. | 2017
-
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitationsGe, Qinghui / Mao, Yuezhi / White, Alec F. / Epifanovsky, Evgeny / Closser, Kristina D. / Head-Gordon, Martin et al. | 2017
-
Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic moleculesWhite, Alec F. / Head-Gordon, Martin / McCurdy, C. William et al. | 2017
-
Chain length distributions in linear polyaddition proceeding in nano-scale small volumes without mass transferSzymanski, R. / Sosnowski, S. et al. | 2017
-
Excited-state Wigner crystalsRogers, Fergus J. M. / Loos, Pierre-François et al. | 2017
-
Evaluation of DFT-D3 dispersion corrections for various structural benchmark setsSchröder, Heiner / Hühnert, Jens / Schwabe, Tobias et al. | 2017
-
Dynamics of local symmetry correlators for interacting many-particle systemsSchmelcher, P. / Krönke, S. / Diakonos, F. K. et al. | 2017
-
Estimating rare events in biochemical systems using conditional samplingSundar, V. S. et al. | 2017
-
A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysisHoffmann, Max J. / Engelmann, Felix / Matera, Sebastian et al. | 2017
-
Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theoryvan Meer, R. / Gritsenko, O. V. / Baerends, E. J. et al. | 2017
-
Cooling of isolated anthracene cations probed with photons of different wavelengths in the Mini-RingJi, M. / Bernard, J. / Chen, L. / Brédy, R. / Ortéga, C. / Joblin, C. / Cassimi, A. / Martin, S. et al. | 2017
-
Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cellDoppelbauer, Maximilian J. / Schullian, Otto / Loreau, Jerome / Vaeck, Nathalie / van der Avoird, Ad / Rennick, Christopher J. / Softley, Timothy P. / Heazlewood, Brianna R. et al. | 2017
-
Quantitative characterization of exciton from GW+Bethe-Salpeter calculationHirose, Daichi / Noguchi, Yoshifumi / Sugino, Osamu et al. | 2017
-
Photodissociation of acetone from 266 to 312 nm: Dynamics of CH3 + CH3CO channels on the S0 and T1 statesLee, Kin Long Kelvin / Nauta, Klaas / Kable, Scott H. et al. | 2017
-
Structures and spectroscopy of medium size protonated ammonia clusters at different temperatures, H+(NH3)10–16Malloum, Alhadji / Fifen, Jean Jules / Dhaouadi, Zoubeida / Nana Engo, Serge Guy / Jaidane, Nejm-Eddine et al. | 2017
-
Harmonium atoms at weak confinements: The formation of the Wigner moleculesCioslowski, Jerzy / Strasburger, Krzysztof et al. | 2017
-
Electronic and vibrational structures in the S0 and S1 states of coroneneKunishige, Sachi / Kanaoka, Ayumi / Katori, Toshiharu / Kawabata, Megumi / Baba, Masaaki / Yamanaka, Takaya / Higashibayashi, Shuhei / Sakurai, Hidehiro et al. | 2017
-
Photoisomerization pathways and Raman activity of 1,1′-difluorostilbeneDobryakov, A. L. / Quick, M. / Richter, C. / Knie, C. / Ioffe, I. N. / Granovsky, A. A. / Mahrwald, R. / Ernsting, N. P. / Kovalenko, S. A. et al. | 2017
-
Liquid dynamics in partially crystalline glycerolSanz, Alejandro / Niss, Kristine et al. | 2017
-
Finite-size scaling study of dynamic critical phenomena in a vapor-liquid transitionMidya, Jiarul / Das, Subir K. et al. | 2017
-
Microwave irradiation affects ion pairing in aqueous solutions of alkali halide saltsMohorič, Tomaž / Bren, Urban et al. | 2017
-
Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidationWolf, Matthew J. / Kullgren, Jolla / Broqvist, Peter / Hermansson, Kersti et al. | 2017
-
A grand canonical Monte Carlo study of SO2 capture using functionalized bilayer graphene nanoribbonsMaurya, Manish / Singh, Jayant K. et al. | 2017
-
A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groupsBarhoumi, M. / Rocca, D. / Said, M. / Lebègue, S. et al. | 2017
-
Tuning flexibility to control selectivity in soft porous crystalsMahynski, Nathan A. / Shen, Vincent K. et al. | 2017
-
Examining the role of fluctuations in the early stages of homogenous polymer crystallization with simulation and statistical learningWelch, P. M. et al. | 2017
-
Pattern, growth, and aging in aggregation kinetics of a Vicsek-like active matter modelDas, Subir K. et al. | 2017
-
One-bead coarse-grained model for RNA dynamicsVillada-Balbuena, Mario / Carbajal-Tinoco, Mauricio D. et al. | 2017
-
Erratum: “Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties” [J. Chem. Phys. 142, 195101 (2015)]Fogarty, Aoife C. / Potestio, Raffaello / Kremer, Kurt et al. | 2017
-
Characterization of the interface of binary mixed DOPC:DOPS liposomes in water: The impact of charge condensationLütgebaucks, Cornelis / Macias-Romero, Carlos / Roke, Sylvie et al. | 2017
-
A free energy study of carbon clusters on Ir(111): Precursors to graphene growthTetlow, H. / Ford, I. J. / Kantorovich, L. et al. | 2017
-
Electronic spectrum and photodissociation chemistry of the linear methyl propargyl cation H2C4Catani, Katherine J. / Muller, Giel / da Silva, Gabriel / Bieske, Evan J. et al. | 2017
-
Identification of simple reaction coordinates from complex dynamicsMcGibbon, Robert T. / Husic, Brooke E. / Pande, Vijay S. et al. | 2017
-
Langevin-Poisson-EQT: A dipolar solvent based quasi-continuum approach for electric double layersMashayak, S. Y. / Aluru, N. R. et al. | 2017
-
Structures and electronic properties of B3Sin− (n = 4–10) clusters: A combined ab initio and experimental studyWu, Xue / Lu, Sheng-Jie / Liang, Xiaoqing / Huang, Xiaoming / Qin, Ying / Chen, Maodu / Zhao, Jijun / Xu, Hong-Guang / King, R. Bruce / Zheng, Weijun et al. | 2017
-
Note: The minimum electrophilicity and the hard/soft acid/base principlesMiranda-Quintana, Ramón Alain et al. | 2017
-
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster methodJeanmairet, Guillaume / Sharma, Sandeep / Alavi, Ali et al. | 2017