Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials (English)
- New search for: Shahidi, Nobahar
- New search for: Chazirakis, Antonis
- New search for: Harmandaris, Vagelis
- New search for: Doxastakis, Manolis
- New search for: Shahidi, Nobahar
- New search for: Chazirakis, Antonis
- New search for: Harmandaris, Vagelis
- New search for: Doxastakis, Manolis
In:
The Journal of Chemical Physics
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152
, 12
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16
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2020
- Article (Journal) / Electronic Resource
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Title:Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials
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Additional title:Shahidi et al.
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Contributors:Shahidi, Nobahar ( author ) / Chazirakis, Antonis ( author ) / Harmandaris, Vagelis ( author ) / Doxastakis, Manolis ( author )
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Published in:The Journal of Chemical Physics ; 152, 12 ; 16
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2020-03-31
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Size:16 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 152, Issue 12
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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Adlayer growth vs spontaneous (near-) surface alloy formation: Zn growth on Au(111)Schüttler, Konstantin M. / Bansmann, Joachim / Engstfeld, Albert K. / Behm, R. Jürgen et al. | 2020
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Changes in electronic structure of carbon supports for Pt catalysts induced by vacancy formation due to Ar+ irradiationOkazaki, Hiroyuki / Kakitani, Kenta / Kimata, Tetsuya / Idesaki, Akira / Koshikawa, Hiroshi / Matsumura, Daiju / Yamamoto, Shunya / Yamaki, Tetsuya et al. | 2020
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Bond dissociation energies of diatomic transition metal selenides: ScSe, YSe, RuSe, OsSe, CoSe, RhSe, IrSe, and PtSeSorensen, Jason J. / Tieu, Erick / Morse, Michael D. et al. | 2020
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Theoretical study of kinetics of proton coupled electron transfer in photocatalysisGiret, Yvelin / Guo, Pu / Wang, Li-Feng / Cheng, Jun et al. | 2020
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Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulationsLiu, Hongsheng / Bianchetti, Enrico / Siani, Paulo / Di Valentin, Cristiana et al. | 2020
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Role of shell composition and morphology in achieving single-emitter photostability for green-emitting “giant” quantum dotsMcBride, James R. / Mishra, Nimai / Click, Sophia M. / Orfield, Noah J. / Wang, Feng / Acharya, Krishna / Chisholm, Matthew F. / Htoon, Han / Rosenthal, Sandra J. / Hollingsworth, Jennifer A. et al. | 2020
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Spin chemistryHore, P. J. / Ivanov, Konstantin L. / Wasielewski, Michael R. et al. | 2020
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Multiple Auger decays of core-excited states in N2Odagiri, Takeshi / Taniguchi, Takuro / Kaneyasu, Tatsuo / Tanaka, Hirokazu / Adachi, Jun-ichi / Lablanquie, Pascal / Hikosaka, Yasumasa et al. | 2020
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Reconciling computational and experimental trends in the temperature dependence of the interfacial mobility of polymer filmsZhang, Wengang / Starr, Francis W. / Douglas, Jack F. et al. | 2020
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Inferring effective forces for Langevin dynamics using Gaussian processesBryan, J. Shepard / Sgouralis, Ioannis / Pressé, Steve et al. | 2020
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ACE-Molecule: An open-source real-space quantum chemistry packageKang, Sungwoo / Woo, Jeheon / Kim, Jaewook / Kim, Hyeonsu / Kim, Yongjun / Lim, Jaechang / Choi, Sunghwan / Kim, Woo Youn et al. | 2020
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Temperature expansions in the square-shoulder fluid. II. ThermodynamicsCoquand, O. / Sperl, M. et al. | 2020
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Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approachesTao, Xuecheng / Shushkov, Philip / Miller, Thomas F. et al. | 2020
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulationsHourahine, B. / Aradi, B. / Blum, V. / Bonafé, F. / Buccheri, A. / Camacho, C. / Cevallos, C. / Deshaye, M. Y. / Dumitrică, T. / Dominguez, A. et al. | 2020
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Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentialsShahidi, Nobahar / Chazirakis, Antonis / Harmandaris, Vagelis / Doxastakis, Manolis et al. | 2020
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Influence of 3d, 4d, and 5d dopants on the oxygen evolution reaction at -Fe2O3(0001) under dark and illumination conditionsHajiyani, Hamidreza / Pentcheva, Rossitza et al. | 2020
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Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theoryWarden, Constance E. / Smith, Daniel G. A. / Burns, Lori A. / Bozkaya, Uğur / Sherrill, C. David et al. | 2020
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Measurement optimization in the variational quantum eigensolver using a minimum clique coverVerteletskyi, Vladyslav / Yen, Tzu-Ching / Izmaylov, Artur F. et al. | 2020
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Molecular polarizabilities as fingerprints of perturbations to water by ions and confinementRozsa, Viktor / Pham, Tuan Anh / Galli, Giulia et al. | 2020
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case studyMarques, Telma S. / Schürmann, Robin / Ebel, Kenny / Heck, Christian / Śmiałek, Małgorzata A. / Eden, Sam / Mason, Nigel / Bald, Ilko et al. | 2020
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The size and affinity effect of counterions on self-assembly of charged block copolymersJiang, Jiadi / Chen, Xu / Yang, Shuang / Chen, Er-Qiang et al. | 2020
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Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?Sokolov, Igor O. / Barkoutsos, Panagiotis Kl. / Ollitrault, Pauline J. / Greenberg, Donny / Rice, Julia / Pistoia, Marco / Tavernelli, Ivano et al. | 2020
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Extended separated-pair approximation for transition metal potential energy curvesLi, Shuhang J. / Gagliardi, Laura / Truhlar, Donald G. et al. | 2020
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Coherent phonon generation in laser-heated gold nanofilmWang, Xuan / Li, Junjie / Cao, Jianming et al. | 2020
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Potential energy shift of the Fermi level at plasmonic structures for light-energy conversion determined by graphene-based Raman measurementsMinamimoto, Hiro / Yasuda, Kensuke / Zhou, Ruifeng / Li, Xiaowei / Yasuda, Satoshi / Murakoshi, Kei et al. | 2020
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Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostatsKapil, Venkat / Wilkins, David M. / Lan, Jinggang / Ceriotti, Michele et al. | 2020
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Temperature expansions in the square-shoulder fluid. I. The Wiener–Hopf functionCoquand, O. / Sperl, M. et al. | 2020
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Long-range interactions of the ground state muonium with atomsYang, H. / Wu, M.-S. / Tang, L.-Y. / Bromley, M. W. J. / Varga, K. / Yan, Z.-C. / Zhang, J.-Y. et al. | 2020
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ABINIT: Overview and focus on selected capabilitiesRomero, Aldo H. / Allan, Douglas C. / Amadon, Bernard / Antonius, Gabriel / Applencourt, Thomas / Baguet, Lucas / Bieder, Jordan / Bottin, François / Bouchet, Johann / Bousquet, Eric et al. | 2020
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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systemsTancogne-Dejean, Nicolas / Oliveira, Micael J. T. / Andrade, Xavier / Appel, Heiko / Borca, Carlos H. / Le Breton, Guillaume / Buchholz, Florian / Castro, Alberto / Corni, Stefano / Correa, Alfredo A. et al. | 2020
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Fabrication and functions of graphene–molecule–graphene single-molecule junctionsYang, Caiyao / Qin, Anjun / Tang, Ben Zhong / Guo, Xuefeng et al. | 2020
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The many-body expansion approach to ab initio calculation of electric field gradients in molecular crystalsGregorovič, Alan et al. | 2020
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Tailored energy level alignment at MoOX/GaP interface for solar-driven redox flow battery applicationBae, Dowon / Kanellos, Gerasimos / Wedege, Kristina / Dražević, Emil / Bentien, Anders / Smith, Wilson A. et al. | 2020
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Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluidsCarmona-Espíndola, Javier / Núñez-Rojas, Edgar / García-Melgarejo, Valeria / Gázquez, José L. / Alejandre, José et al. | 2020
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Finding acceptable parameter regions of stochastic Hill functions for multisite phosphorylation mechanismChen, M. / Ahmadian, M. / Watson, L. T. / Cao, Y. et al. | 2020
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Approximate equation-of-motion coupled-cluster methods for electron affinities of closed-shell moleculesMa, Fengjiao / Wang, Zhifan / Guo, Minggang / Wang, Fan et al. | 2020
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Toward a quantitative analysis of the temperature dependence of electron attachment to SF6Poutsma, John C. / Shuman, Nicholas S. / Miller, Thomas M. / Troe, Jürgen / Viggiano, Albert A. et al. | 2020
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Can second order nonlinear spectroscopies selectively probe optically “dark” surface states in small semiconductor nanocrystals?Kelley, Anne Myers et al. | 2020
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Theoretical analysis of electrode-dependent interfacial structures on hydrate-melt electrolytesTakenaka, Norio / Inagaki, Taichi / Shimada, Tatau / Yamada, Yuki / Nagaoka, Masataka / Yamada, Atsuo et al. | 2020
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The Vanishing water/oil interface in the presence of antagonistic saltGlende, Gudrun / de Wijn, Astrid S. / Pousaneh, Faezeh et al. | 2020
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Improved theoretical calculations for electron-impact ionization of DNA analogue moleculesAli, Esam / Chakraborty, H. S. / Madison, D. H. et al. | 2020
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Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair approximationPathak, Himadri / Sato, Takeshi / Ishikawa, Kenichi L. et al. | 2020