Selected-node stochastic simulation algorithm (English)
- New search for: Duso, Lorenzo
- New search for: Zechner, Christoph
- New search for: Duso, Lorenzo
- New search for: Zechner, Christoph
In:
The Journal of Chemical Physics
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148
, 16
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10
;
2018
- Article (Journal) / Electronic Resource
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Title:Selected-node stochastic simulation algorithm
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Additional title:L. Duso and C. Zechner
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Contributors:Duso, Lorenzo ( author ) / Zechner, Christoph ( author )
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Published in:The Journal of Chemical Physics ; 148, 16 ; 10
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2018-04-28
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Size:10 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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Keywords:
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Source:
Table of contents – Volume 148, 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.
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Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociationBellemans, Aurélie / Parente, Alessandro / Magin, Thierry et al. | 2018
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Glassy dynamics of dense particle assemblies on a spherical substrateVest, Julien-Piera / Tarjus, Gilles / Viot, Pascal et al. | 2018
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Impact of amphiphilic molecules on the structure and stability of homogeneous sphingomyelin bilayer: Insights from atomistic simulationsKumari, Pratibha / Kaur, Supreet / Sharma, Shobha / Kashyap, Hemant K. et al. | 2018
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In situ Raman and X-ray diffraction studies on the high pressure and temperature stability of methane hydrate up to 55 GPaKadobayashi, Hirokazu / Hirai, Hisako / Ohfuji, Hiroaki / Ohtake, Michika / Yamamoto, Yoshitaka et al. | 2018
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Reaction fronts of the autocatalytic hydrogenase reactionGyevi-Nagy, László / Lantos, Emese / Gehér-Herczegh, Tünde / Tóth, Ágota / Bagyinka, Csaba / Horváth, Dezső et al. | 2018
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Activity statistics in a colloidal glass former: Experimental evidence for a dynamical transitionAbou, Bérengère / Colin, Rémy / Lecomte, Vivien / Pitard, Estelle / van Wijland, Frédéric et al. | 2018
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Photodissociation dynamics of propanal and isobutanal: The Norrish Type I pathwayHarrison, Aaron W. / Kable, Scott H. et al. | 2018
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On-top density functionals for the short-range dynamic correlation between electrons of opposite and parallel spinHollett, Joshua W. / Pegoretti, Nicholas et al. | 2018
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ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressuresSengul, Mert Y. / Randall, Clive A. / van Duin, Adri C. T. et al. | 2018
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Entropic elasticity based coarse-grained model of lipid membranesFeng, Shuo / Hu, Yucai / Liang, Haiyi et al. | 2018
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Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensembleZheng, Lixin / Chen, Mohan / Sun, Zhaoru / Ko, Hsin-Yu / Santra, Biswajit / Dhuvad, Pratikkumar / Wu, Xifan et al. | 2018
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Free energy study of H2O, N2O5, SO2, and O3 gas sorption by water droplets/slabsLi, Wentao / Pak, Chi Yuen / Tse, Ying-Lung Steve et al. | 2018
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Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopyBoguslavskiy, Andrey E. / Schalk, Oliver / Gador, Niklas / Glover, William J. / Mori, Toshifumi / Schultz, Thomas / Schuurman, Michael S. / Martínez, Todd J. / Stolow, Albert et al. | 2018
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Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles dataGueddida, Saber / Yan, Zeyin / Kibalin, Iurii / Voufack, Ariste Bolivard / Claiser, Nicolas / Souhassou, Mohamed / Lecomte, Claude / Gillon, Béatrice / Gillet, Jean-Michel et al. | 2018
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Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamicsMalpathak, Shreyas / Ma, Xinyou / Hase, William L. et al. | 2018
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Stereodynamics of Ne(3P2) reacting with Ar, Kr, Xe, and N2Zou, Junwen / Gordon, Sean D. S. / Tanteri, Silvia / Osterwalder, Andreas et al. | 2018
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Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinementWu, Liang / Malijevský, Alexandr / Avendaño, Carlos / Müller, Erich A. / Jackson, George et al. | 2018
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Publisher’s Note: “Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−” [J. Chem. Phys. 148, 124305 (2018)]Sharma, Prachi / Truhlar, Donald G. / Gagliardi, Laura et al. | 2018
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Dielectric boundary effects on the interaction between planar charged surfaces with counterions onlydos Santos, Alexandre P. / Netz, Roland R. et al. | 2018
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Erratum: “New investigation of the ν3 C–H stretching region of 12CH4 through the analysis of high temperature infrared emission spectra” [J. Chem. Phys. 148, 134306 (2018)]Amyay, Badr / Gardez, Aline / Georges, Robert / Biennier, Ludovic / Vander Auwera, Jean / Richard, Cyril / Boudon, Vincent et al. | 2018
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A general range-separated double-hybrid density-functional theoryKalai, Cairedine / Toulouse, Julien et al. | 2018
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Selected-node stochastic simulation algorithmDuso, Lorenzo / Zechner, Christoph et al. | 2018
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Nonequilibrium quantum solvation with a time-dependent Onsager cavityKirchberg, H. / Nalbach, P. / Thorwart, M. et al. | 2018
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Sequencing of semiflexible polymers of varying bending rigidity using patterned poresKumar, Rajneesh / Chaudhuri, Abhishek / Kapri, Rajeev et al. | 2018
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Toward the detection of the triatomic negative ion SPN−: Spectroscopy and potential energy surfacesTrabelsi, Tarek / Hochlaf, Majdi / Francisco, Joseph S. et al. | 2018
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Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculationsYang, Huan / Goudeli, Eirini / Hogan, Christopher J. et al. | 2018
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Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computerSetia, Kanav / Whitfield, James D. et al. | 2018
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Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson modelXu, Meng / Yan, Yaming / Liu, Yanying / Shi, Qiang et al. | 2018
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Dynamical resonances of the deuterated complex in the electronic ground state: A quantum wavepacket studySundaram, P. / Padmanaban, R. et al. | 2018
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On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulationsRavipati, Srikanth / Aymard, Benjamin / Kalliadasis, Serafim / Galindo, Amparo et al. | 2018
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Kinetic energy definition in velocity Verlet integration for accurate pressure evaluationJung, Jaewoon / Kobayashi, Chigusa / Sugita, Yuji et al. | 2018
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Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbonsSinger, P. M. / Asthagiri, D. / Chen, Z. / Valiya Parambathu, A. / Hirasaki, G. J. / Chapman, W. G. et al. | 2018
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Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theoryRehner, Philipp / Gross, Joachim et al. | 2018
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Erratum: “The second virial coefficient of bounded Mie potentials” [J. Chem. Phys. 147, 214504 (2017)]Heyes, D. M. / Pereira de Vasconcelos, T. et al. | 2018
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Photoionization mass spectrometry of -phenylalkylamines: Role of radical cation- interactionCorinti, Davide / Catone, Daniele / Turchini, Stefano / Rondino, Flaminia / Crestoni, Maria Elisa / Fornarini, Simonetta et al. | 2018
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Transient intermediates are populated in the folding pathways of single-domain two-state folding protein LMaity, Hiranmay / Reddy, Govardhan et al. | 2018
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Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical moleculesLutz, Jesse J. / Nooijen, Marcel / Perera, Ajith / Bartlett, Rodney J. et al. | 2018
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Size-asymmetrical Lennard-Jones solid solutions: Interstitials and substitutionsGuo, Ziwei / Kindt, James T. / 郭子威 et al. | 2018
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Deviation from equilibrium conditions in molecular dynamic simulations of homogeneous nucleationHalonen, Roope / Zapadinsky, Evgeni / Vehkamäki, Hanna et al. | 2018
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Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulationsGlover, William J. / Mori, Toshifumi / Schuurman, Michael S. / Boguslavskiy, Andrey E. / Schalk, Oliver / Stolow, Albert / Martínez, Todd J. et al. | 2018
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Glycine formation in CO2:CH4:NH3 ices induced by 0-70 eV electronsEsmaili, Sasan / Bass, Andrew D. / Cloutier, Pierre / Sanche, Léon / Huels, Michael A. et al. | 2018
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First-order symmetry-adapted perturbation theory for multiplet splittingsPatkowski, Konrad / Żuchowski, Piotr S. / Smith, Daniel G. A. et al. | 2018