Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system (English)
- New search for: Kulakhmetov, Marat
- New search for: Gallis, Michael
- New search for: Alexeenko, Alina
- New search for: Kulakhmetov, Marat
- New search for: Gallis, Michael
- New search for: Alexeenko, Alina
In:
The Journal of Chemical Physics
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144
, 17
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14
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2016
- Article (Journal) / Electronic Resource
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Title:Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system
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Contributors:
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Published in:The Journal of Chemical Physics ; 144, 17 ; 14
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2016-05-07
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Size:14 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 144, Issue 17
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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Communication: The cluster vapor to cluster solid transitionSweatman, Martin B. / Lue, Leo et al. | 2016
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–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluidsde Oliveira, Tiago E. / Netz, Paulo A. / Kremer, Kurt / Junghans, Christoph / Mukherji, Debashish et al. | 2016
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Reactive Monte Carlo sampling with an ab initio potentialLeiding, Jeff / Coe, Joshua D. et al. | 2016
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Irregular Liesegang-type patterns in gas phase revisited. II. Statistical correlation analysisTorres-Guzmán, José C. / Martínez-Mekler, Gustavo / Müller, Markus F. et al. | 2016
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Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte CarloSantana, Juan A. / Krogel, Jaron T. / Kent, Paul R. C. / Reboredo, Fernando A. et al. | 2016
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Colloidal suspensions of C-particles: Entanglement, percolation and microrheologyHoell, Christian / Löwen, Hartmut et al. | 2016
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Raman scattering mediated by neighboring moleculesWilliams, Mathew D. / Bradshaw, David S. / Andrews, David L. et al. | 2016
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Transitions in genetic toggle switches driven by dynamic disorder in rate coefficientsChen, Hang / Thill, Peter / Cao, Jianshu et al. | 2016
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Optical spectroscopy of molecular junctions: Nonequilibrium Green’s functions perspectiveGao, Yi / Galperin, Michael et al. | 2016
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Glass formability in medium-sized molecular systems/pharmaceuticals. I. Thermodynamics vs. kineticsTu, Wenkang / Li, Xiangqian / Chen, Zeming / Liu, Ying Dan / Labardi, Massimiliano / Capaccioli, Simone / Paluch, M. / Wang, Li-Min et al. | 2016
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Communication: Distinguishing between short-time non-Fickian diffusion and long-time Fickian diffusion for a random walk on a crowded latticeEllery, Adam J. / Baker, Ruth E. / Simpson, Matthew J. et al. | 2016
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Reaction rates and kinetic isotope effects of H2 + OH → H2O + HMeisner, Jan / Kästner, Johannes et al. | 2016
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Isotropic rotation vs. shear relaxation in supercooled liquids with globular cage moleculesKaseman, Derrick C. / Gulbiten, Ozgur / Aitken, Bruce G. / Sen, Sabyasachi et al. | 2016
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Flow-induced polymer translocation through a nanopore from a confining nanotubeDing, Mingming / Chen, Qiaoyue / Duan, Xiaozheng / Shi, Tongfei et al. | 2016
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Erratum: “Vibronic interactions proceeding from combined analytical and numerical considerations: Covalent functionalization of graphene by benzene, distortions, electronic transitions” [J. Chem. Phys. 144, 134708 (2016)]Krasnenko, V. / Boltrushko, V. / Hizhnyakov, V. et al. | 2016
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Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reactionQi, Ji / Song, Hongwei / Yang, Minghui / Palma, Juliana / Manthe, Uwe / Guo, Hua et al. | 2016
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Communication: Adiabatic and non-adiabatic electron-nuclear motion: Quantum and classical dynamicsAlbert, Julian / Kaiser, Dustin / Engel, Volker et al. | 2016
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Terahertz spectroscopic polarimetry of generalized anisotropic media composed of Archimedean spiral arrays: Experiments and simulationsAschaffenburg, Daniel J. / Williams, Michael R. C. / Schmuttenmaer, Charles A. et al. | 2016
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Tuning the charge states of CrW2O9 clusters deposited on perfect and defective MgO(001) surfaces with different color centers: A comprehensive DFT studyZhu, Jia / Zhang, Hui / Tong, Yawen / Wang, Chengxing / Wang, Bin / Huang, Xin / Zhang, Yongfan et al. | 2016
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Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O systemKulakhmetov, Marat / Gallis, Michael / Alexeenko, Alina et al. | 2016
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Vibrational energies for HFCO using a neural network sum of exponentials potential energy surfacePradhan, Ekadashi / Brown, Alex et al. | 2016
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Simple posterior frequency correction for vibrational spectra from molecular dynamicsTikhonov, Denis S. et al. | 2016
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Irregular Liesegang-type patterns in gas phase revisited. I. Experimental setup, data processing, and test of the spacing lawTorres-Guzmán, José C. / Buhse, Thomas / de la Calleja, Elsa María / González-Espinoza, Alfredo / Martínez-Mekler, Gustavo / Montoya-Nava, Fernando / Ramírez-Álvarez, Elizeth / Rivera-Islas, Marco / Rodríguez-Álvarez, Aurora / Müller, Markus F. et al. | 2016
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Ultrafast transient absorption revisited: Phase-flips, spectral fingers, and other dynamical featuresCina, Jeffrey A. / Kovac, Philip A. / Jumper, Chanelle C. / Dean, Jacob C. / Scholes, Gregory D. et al. | 2016
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Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved wallsUrrutia, Ignacio / Paganini, Iván E. et al. | 2016
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Electronic and magnetic properties of TTF and TCNQ covered Co thin filmsvan Geijn, Elmer / Wang, Kai / de Jong, Michel P. et al. | 2016
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Michaelis-Menten dynamics in protein subnetworksRubin, Katy J. / Sollich, Peter et al. | 2016
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Exploring biological effects of MoS2 nanosheets on native structures of α-helical peptidesGu, Zonglin / Li, Weifeng / Hong, Linbi / Zhou, Ruhong et al. | 2016
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Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centersStanke, Monika / Palikot, Ewa / Adamowicz, Ludwik et al. | 2016
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Honeycomb and triangular domain wall networks in heteroepitaxial systemsElder, K. R. / Chen, Z. / Elder, K. L. M. / Hirvonen, P. / Mkhonta, S. K. / Ying, S.-C. / Granato, E. / Huang, Zhi-Feng / Ala-Nissila, T. et al. | 2016
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Insights into the variability of nucleated amyloid polymerization by a minimalistic model of stochastic protein assemblyEugène, Sarah / Xue, Wei-Feng / Robert, Philippe / Doumic, Marie et al. | 2016
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Peptide folding in the presence of interacting protein crowdersBille, Anna / Mohanty, Sandipan / Irbäck, Anders et al. | 2016
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Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximationBozkaya, Uğur / Sherrill, C. David et al. | 2016
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DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)Dzade, N. Y. / Roldan, A. / de Leeuw, N. H. et al. | 2016
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Accelerating molecular property calculations with nonorthonormal Krylov space methodsFurche, Filipp / Krull, Brandon T. / Nguyen, Brian D. / Kwon, Jake et al. | 2016
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Fast and accurate predictions of covalent bonds in chemical spaceChang, K. Y. Samuel / Fias, Stijn / Ramakrishnan, Raghunathan / von Lilienfeld, O. Anatole et al. | 2016
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New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground and excited states of SO2Kłos, Jacek / Alexander, Millard H. / Kumar, Praveen / Poirier, Bill / Jiang, Bin / Guo, Hua et al. | 2016
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Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validationZeidman, Benjamin D. / Lu, Ning / Wu, David T. et al. | 2016
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Semiflexible polymers under good solvent conditions interacting with repulsive wallsEgorov, Sergei A. / Milchev, Andrey / Virnau, Peter / Binder, Kurt et al. | 2016
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Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsitySong, Chenchen / Martínez, Todd J. et al. | 2016
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Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clustersChristensen, H. M. / Jake, L. C. / Curotto, E. et al. | 2016
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First-principles Hubbard U approach for small molecule binding in metal-organic frameworksMann, Gregory W. / Lee, Kyuho / Cococcioni, Matteo / Smit, Berend / Neaton, Jeffrey B. et al. | 2016
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An alternative derivation of ring-polymer molecular dynamics transition-state theoryHele, Timothy J. H. / Althorpe, Stuart C. et al. | 2016
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Approximate method for stochastic chemical kinetics with two-time scales by chemical Langevin equationsWu, Fuke / Tian, Tianhai / Rawlings, James B. / Yin, George et al. | 2016