Foundations and latest advances in replica exchange transition interface sampling (Englisch)
- Neue Suche nach: Cabriolu, Raffaela
- Neue Suche nach: Skjelbred Refsnes, Kristin M.
- Neue Suche nach: Bolhuis, Peter G.
- Neue Suche nach: van Erp, Titus S.
- Neue Suche nach: Cabriolu, Raffaela
- Neue Suche nach: Skjelbred Refsnes, Kristin M.
- Neue Suche nach: Bolhuis, Peter G.
- Neue Suche nach: van Erp, Titus S.
In:
The Journal of Chemical Physics
;
147
, 15
;
17
;
2017
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Foundations and latest advances in replica exchange transition interface sampling
-
Weitere Titelangaben:Cabriolu et al.
-
Beteiligte:Cabriolu, Raffaela ( Autor:in ) / Skjelbred Refsnes, Kristin M. ( Autor:in ) / Bolhuis, Peter G. ( Autor:in ) / van Erp, Titus S. ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 147, 15 ; 17
-
Verlag:
- Neue Suche nach: AIP Publishing LLC
-
Erscheinungsdatum:21.10.2017
-
Format / Umfang:17 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 147, Ausgabe 15
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.
-
c-T phase diagram and Landau free energies of (AgAu)55 nanoalloy via neural-network molecular dynamic simulationsChiriki, Siva / Jindal, Shweta / Bulusu, Satya S. et al. | 2017
-
Foundations and latest advances in replica exchange transition interface samplingCabriolu, Raffaela / Skjelbred Refsnes, Kristin M. / Bolhuis, Peter G. / van Erp, Titus S. et al. | 2017
-
Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimerTiwari, Vivek / Peters, William K. / Jonas, David M. et al. | 2017
-
Infrared absorption spectra of partially deuterated methoxy radicals CH2DO and CHD2O isolated in solid para-hydrogenHaupa, Karolina A. / Johnson, Britta A. / Sibert, Edwin L. / Lee, Yuan-Pern et al. | 2017
-
Ab initio sampling of transition paths by conditioned Langevin dynamicsDelarue, Marc / Koehl, Patrice / Orland, Henri et al. | 2017
-
Predicting reaction coordinates in energy landscapes with diffusion anisotropyTiwary, Pratyush / Berne, B. J. et al. | 2017
-
High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 KNguyen, Thanh Lam / Stanton, John F. et al. | 2017
-
Transition path times reveal memory effects and anomalous diffusion in the dynamics of protein foldingSatija, Rohit / Das, Atanu / Makarov, Dmitrii E. et al. | 2017
-
Combining short- and long-range fluorescence reporters with simulations to explore the intramolecular dynamics of an intrinsically disordered proteinZosel, Franziska / Haenni, Dominik / Soranno, Andrea / Nettels, Daniel / Schuler, Benjamin et al. | 2017
-
Non-equilibrium reactive flux: A unified framework for slow and fast reaction kineticsBose, Amartya / Makri, Nancy et al. | 2017
-
All-atom calculation of protein free-energy profilesOrioli, S. / Ianeselli, A. / Spagnolli, G. / Faccioli, P. et al. | 2017
-
Interrogating the Becke’05 density functional for non-locality informationDale, Stephen G. / Johnson, Erin R. / Becke, Axel D. et al. | 2017
-
Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic methodYoshizawa, Terutaka / Hada, Masahiko et al. | 2017
-
Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computationKryjevski, Andrei / Mihaylov, Deyan / Kilina, Svetlana / Kilin, Dmitri et al. | 2017
-
Single-active-electron analysis of laser-polarization effects on atomic/molecular multiphoton excitationKanno, Manabu / Inada, Nobuyoshi / Kono, Hirohiko et al. | 2017
-
Peptide dimerization-dissociation rates from replica exchange molecular dynamicsLeahy, Cathal T. / Kells, Adam / Hummer, Gerhard / Buchete, Nicolae-Viorel / Rosta, Edina et al. | 2017
-
The intermolecular dimer potential for guanineManukyan, Artür / Tekin, Adem et al. | 2017
-
An asymmetric mesoscopic model for single bulges in RNAde Oliveira Martins, Erik / Weber, Gerald et al. | 2017
-
Characterization of the [18.28]0−–a3Δ1 (0,0) band of tantalum nitride, TaNSteimle, Timothy / Kokkin, Damian L. / Linton, Colan / Cheng, Lan et al. | 2017
-
Transition path sampling of rare events by shooting from the topJung, Hendrik / Okazaki, Kei-ichi / Hummer, Gerhard et al. | 2017
-
A wrinkling-based method for investigating glassy polymer film relaxation as a function of film thickness and temperatureChung, Jun Young / Douglas, Jack F. / Stafford, Christopher M. et al. | 2017
-
Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlationLehtola, Susi / Tubman, Norm M. / Whaley, K. Birgitta / Head-Gordon, Martin et al. | 2017
-
Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising modelMoritz, Clemens / Tröster, Andreas / Dellago, Christoph et al. | 2017
-
Size-dependent bandgap and particle size distribution of colloidal semiconductor nanocrystalsFerreira, D. L. / Sousa, J. C. L. / Maronesi, R. N. / Bettini, J. / Schiavon, M. A. / Teixeira, A. V. N. C. / Silva, A. G. et al. | 2017
-
Active sieving across driven nanopores for tunable selectivityMarbach, Sophie / Bocquet, Lydéric et al. | 2017
-
Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?Ardham, Vikram Reddy / Leroy, Frédéric et al. | 2017
-
Origin of diverse time scales in the protein hydration layer solvation dynamics: A simulation studyMondal, Sayantan / Mukherjee, Saumyak / Bagchi, Biman et al. | 2017
-
The threshold algorithm: Description of the methodology and new developmentsNeelamraju, Sridhar / Oligschleger, Christina / Schön, J. Christian et al. | 2017
-
Structural correlation in water probed by hyper-Rayleigh scatteringShelton, David P. et al. | 2017
-
Anisotropic kinetic energy release and gyroscopic behavior of CO2 super rotors from an optical centrifugeMurray, Matthew J. / Ogden, Hannah M. / Mullin, Amy S. et al. | 2017
-
Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on CuZhang, Xiao-Jie / Shang, Cheng / Liu, Zhi-Pan et al. | 2017
-
Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systemsTrochet, Mickaël / Sauvé-Lacoursière, Alecsandre / Mousseau, Normand et al. | 2017
-
Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cagesBatista-Romero, Fidel A. / Pajón-Suárez, Pedro / Roncero, Octavio / Hernández-Lamoneda, Ramón et al. | 2017
-
Reaction pathways in atomistic models of thin film growthLloyd, Adam L. / Zhou, Ying / Yu, Miao / Scott, Chris / Smith, Roger / Kenny, Steven D. et al. | 2017
-
A new class of enhanced kinetic sampling methods for building Markov state modelsBhoutekar, Arti / Ghosh, Susmita / Bhattacharya, Swati / Chatterjee, Abhijit et al. | 2017
-
Comment on “A new parametrizable model of molecular electronic structure” [J. Chem. Phys. 135, 134120 (2011)]Briling, Ksenia R. et al. | 2017
-
Ion aggregation in high salt solutions. VII. The effect of cations on the structures of ion aggregates and water hydrogen-bonding networkChoi, Jun-Ho / Choi, Hyung Ran / Jeon, Jonggu / Cho, Minhaeng et al. | 2017
-
Density functional theory formulation for fluid adsorption on correlated random surfacesAslyamov, Timur / Khlyupin, Aleksey et al. | 2017
-
Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathwaysTempleton, Clark / Chen, Szu-Hua / Fathizadeh, Arman / Elber, Ron et al. | 2017
-
Preface: Special Topic on Reaction PathwaysClementi, Cecilia / Henkelman, Graeme et al. | 2017
-
A finite state projection algorithm for the stationary solution of the chemical master equationGupta, Ankit / Mikelson, Jan / Khammash, Mustafa et al. | 2017
-
Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switchCragnolini, Tristan / Chakraborty, Debayan / Šponer, Jiří / Derreumaux, Philippe / Pasquali, Samuela / Wales, David J. et al. | 2017
-
The opposing effects of isotropic and anisotropic attraction on association kinetics of proteins and colloidsNewton, Arthur C. / Kools, Ramses / Swenson, David W. H. / Bolhuis, Peter G. et al. | 2017
-
Transformation of topologically close-packed -W to body-centered cubic -W: Comparison of experiments and computationsBarmak, Katayun / Liu, Jiaxing / Harlan, Liam / Xiao, Penghao / Duncan, Juliana / Henkelman, Graeme et al. | 2017
-
Effects of collision energy and vibrational excitation of cations on its reactivity with hydrocarbons: But-2-yne as reagent partnerCernuto, Andrea / Lopes, Allan / Romanzin, Claire / Cunha de Miranda, Barbara / Ascenzi, Daniela / Tosi, Paolo / Tonachini, Glauco / Maranzana, Andrea / Polášek, Miroslav / Žabka, Jan et al. | 2017
-
Structural determination and population transfer of 4-nitroanisole by broadband microwave spectroscopy and tailored microwave pulsesGraneek, Jack B. / Pérez, Cristóbal / Schnell, Melanie et al. | 2017
-
Automated placement of interfaces in conformational kinetics calculations using machine learningGrazioli, Gianmarc / Butts, Carter T. / Andricioaei, Ioan et al. | 2017
-
Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte CarloAndersen, Mie / Plaisance, Craig P. / Reuter, Karsten et al. | 2017
-
Pathways for diffusion in the potential energy landscape of the network glass former SiO2Niblett, S. P. / Biedermann, M. / Wales, D. J. / de Souza, V. K. et al. | 2017
-
Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticlesHuang, Rao / Lo, Li-Ta / Wen, Yuhua / Voter, Arthur F. / Perez, Danny et al. | 2017
-
A Markov state modeling analysis of sliding dynamics of a 2D modelTeruzzi, M. / Pellegrini, F. / Laio, A. / Tosatti, E. et al. | 2017
-
Nucleation and growth of copper selective-area atomic layer deposition on palladium nanostructuresQi, J. / Zimmerman, D. T. / Weisel, G. J. / Willis, B. G. et al. | 2017
-
Communication: Master equations for electron transport: The limits of the Markovian limitElenewski, Justin E. / Gruss, Daniel / Zwolak, Michael et al. | 2017
-
Potential energy surfaces for O + O2 collisionsVarga, Zoltan / Paukku, Yuliya / Truhlar, Donald G. et al. | 2017
-
Examining transition metal hydrosulfides: The pure rotational spectrum of ZnSH (2A′)Bucchino, M. P. / Adande, G. R. / Halfen, D. T. / Ziurys, L. M. et al. | 2017
-
Superatomic states in nickel clusters: Revising the prospects for transition metal based superatomsGilmour, J. T. A. / Hammerschmidt, L. / Schacht, J. / Gaston, N. et al. | 2017
-
An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysisBofill, Josep Maria / Ribas-Ariño, Jordi / García, Sergio Pablo / Quapp, Wolfgang et al. | 2017
-
Nudged elastic band calculations accelerated with Gaussian process regressionKoistinen, Olli-Pekka / Dagbjartsdóttir, Freyja B. / Ásgeirsson, Vilhjálmur / Vehtari, Aki / Jónsson, Hannes et al. | 2017
-
The diffusion of a Ga atom on GaAs(001)β2(2 × 4): Local superbasin kinetic Monte CarloLin, Yangzheng / Fichthorn, Kristen A. et al. | 2017