Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory (English)
- New search for: Sibaev, Marat
- New search for: Crittenden, Deborah L.
- New search for: Sibaev, Marat
- New search for: Crittenden, Deborah L.
In:
The Journal of Chemical Physics
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145
, 6
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9
;
2016
- Article (Journal) / Electronic Resource
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Title:Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory
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Contributors:Sibaev, Marat ( author ) / Crittenden, Deborah L. ( author )
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Published in:The Journal of Chemical Physics ; 145, 6 ; 9
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2016-08-14
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Size:9 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 145, Issue 6
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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FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materialsSpencer, J. / Gajdos, F. / Blumberger, J. et al. | 2016
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A new force field including charge directionality for TMAO in aqueous solutionUsui, Kota / Nagata, Yuki / Hunger, Johannes / Bonn, Mischa / Sulpizi, Marialore et al. | 2016
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Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theorySibaev, Marat / Crittenden, Deborah L. et al. | 2016
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Exact density functional and wave function embedding schemes based on orbital localizationHégely, Bence / Nagy, Péter R. / Ferenczy, György G. / Kállay, Mihály et al. | 2016
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Quantum friction of pseudorotation in Jahn-Teller system: Passage through conical intersectionPae, Kaja / Hizhnyakov, Vladimir et al. | 2016
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Non-Condon nonequilibrium Fermi’s golden rule rates from the linearized semiclassical methodSun, Xiang / Geva, Eitan et al. | 2016
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Photoinduced diffusion molecular transportRozenbaum, Viktor M. / Dekhtyar, Marina L. / Lin, Sheng Hsien / Trakhtenberg, Leonid I. et al. | 2016
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How to model the interaction of charged Janus particlesHieronimus, Reint / Raschke, Simon / Heuer, Andreas et al. | 2016
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Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energiesMallory, Joel D. / Mandelshtam, Vladimir A. et al. | 2016
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Impact of water dilution and cation tail length on ionic liquid characteristics: Interplay between polar and non-polar interactionsHegde, Govind A. / Bharadwaj, Vivek S. / Kinsinger, Corey L. / Schutt, Timothy C. / Pisierra, Nichole R. / Maupin, C. Mark et al. | 2016
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Relaxation times in deformed polymer glasses: A comparison between molecular simulations and two theoriesRottler, Jörg et al. | 2016
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Dynamics of glass-forming liquids. XX. Third harmonic experiments of non-linear dielectric effects versus a phenomenological modelKim, Pyeongeun / Young-Gonzales, Amanda R. / Richert, Ranko et al. | 2016
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Competitive heterogeneous nucleation onto a microscopic impurity in a Potts modelAsuquo, Cletus C. / McArthur, Danielle / Bowles, Richard K. et al. | 2016
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Crystallization of glass-forming liquids: Specific surface energySchmelzer, Jürn W. P. / Abyzov, Alexander S. et al. | 2016
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Crystals of Janus colloids at various interaction rangesPreisler, Z. / Vissers, T. / Smallenburg, F. / Sciortino, F. et al. | 2016
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Diameter-dependent hydrophobicity in carbon nanotubesKyakuno, Haruka / Fukasawa, Mamoru / Ichimura, Ryota / Matsuda, Kazuyuki / Nakai, Yusuke / Miyata, Yasumitsu / Saito, Takeshi / Maniwa, Yutaka et al. | 2016
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Thermophysical properties of liquid Ni around the melting temperature from molecular dynamics simulationRozas, R. E. / Demiraǧ, A. D. / Toledo, P. G. / Horbach, J. et al. | 2016
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Optimization schemes for efficient multiple exciton generation and extraction in colloidal quantum dotsDamtie, Fikeraddis A. / Karki, Khadga J. / Pullerits, Tõnu / Wacker, Andreas et al. | 2016
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Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagramsChagarov, E. / Sardashti, K. / Haight, R. / Mitzi, D. B. / Kummel, A. C. et al. | 2016
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High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramideYedukondalu, N. / Ghule, Vikas D. / Vaitheeswaran, G. et al. | 2016
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Poisson-Boltzmann study of the effective electrostatic interaction between colloids at an electrolyte interfaceMajee, Arghya / Bier, Markus / Dietrich, S. et al. | 2016
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Description and control of dissociation channels in gas-phase protein complexesThachuk, Mark / Fegan, Sarah K. / Raheem, Nigare et al. | 2016
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Density scaling and decoupling in o-terphenyl, salol, and dibutyphthalateCasalini, R. / Bair, S. S. / Roland, C. M. et al. | 2016
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Solvation structures of water in trihexyltetradecylphosphonium-orthoborate ionic liquidsWang, Yong-Lei / Sarman, Sten / Kloo, Lars / Antzutkin, Oleg N. / Glavatskih, Sergei / Laaksonen, Aatto et al. | 2016
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Surface diffusion and surface crystal growth of tris-naphthyl benzene glassesRuan, Shigang / Zhang, Wei / Sun, Ye / Ediger, M. D. / Yu, Lian et al. | 2016
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Linear-scaling generation of potential energy surfaces using a double incremental expansionKönig, Carolin / Christiansen, Ove et al. | 2016
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Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamicsKumagai, Tomohisa / Nakamura, Kaoru / Yamada, Susumu / Ohnuma, Toshiharu et al. | 2016
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An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particlesJiang, Xikai / Li, Jiyuan / Zhao, Xujun / Qin, Jian / Karpeev, Dmitry / Hernandez-Ortiz, Juan / de Pablo, Juan J. / Heinonen, Olle et al. | 2016
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Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis setsHeaps, Charles W. / Mazziotti, David A. et al. | 2016
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Probing the electronic structure and Au—C chemical bonding in AuCn− and AuCnH− (n = 2, 4, and 6) using high-resolution photoelectron spectroscopyLeón, Iker / Ruipérez, Fernando / Ugalde, Jesus M. / Wang, Lai-Sheng et al. | 2016
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The adsorption of helium atoms on coronene cationsKurzthaler, Thomas / Rasul, Bilal / Kuhn, Martin / Lindinger, Albrecht / Scheier, Paul / Ellis, Andrew M. et al. | 2016
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Low-pressure phase diagram of crystalline benzene from quantum Monte CarloAzadi, Sam / Cohen, R. E. et al. | 2016
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Development of a two-dimensional binning model for N2–N relaxation in hypersonic shock conditionsZhu, Tong / Li, Zheng / Levin, Deborah A. et al. | 2016
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Ultrabroadband two-quantum two-dimensional electronic spectroscopyGellen, Tobias A. / Bizimana, Laurie A. / Carbery, William P. / Breen, Ilana / Turner, Daniel B. et al. | 2016
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Initial mechanisms for the unimolecular decomposition of electronically excited nitrogen-rich energetic salts with tetrazole rings: (NH4)2BT and TAGzTYuan, Bing / Bernstein, Elliot R. et al. | 2016
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Fluids with competing interactions. II. Validating a free energy model for equilibrium cluster sizeBollinger, Jonathan A. / Truskett, Thomas M. et al. | 2016
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Red and blue shift of liquid water’s excited states: A many body perturbation studyZiaei, Vafa / Bredow, Thomas et al. | 2016
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Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)Danielson, Thomas / Hin, Celine / Savara, Aditya et al. | 2016
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Dynamic pair correlations and superadiabatic forces in a dense Brownian liquidSchindler, Thomas / Schmidt, Matthias et al. | 2016
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A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicalsOba, Yuki / Kawatsu, Tsutomu / Tachikawa, Masanori et al. | 2016
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Nuclear relaxation in an electric field enables the determination of isotropic magnetic shieldingGarbacz, Piotr et al. | 2016
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A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixturesPožar, Martina / Lovrinčević, Bernarda / Zoranić, Larisa / Mijaković, Marijana / Sokolić, Franjo / Perera, Aurélien et al. | 2016
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On the time dependence of rate coefficients of irreversible reactions between reactants with anisotropic reactivity in liquid solutionsIvanov, Konstantin L. / Lukzen, Nikita N. / Doktorov, Alexander B. et al. | 2016
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Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modelingEskandari Nasrabad, Afshin / Jasnow, David / Zilman, Anton / Coalson, Rob D. et al. | 2016
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Theoretical modeling and experimental observations of the atomic layer deposition of SrO using a cyclopentadienyl Sr precursorFredrickson, Kurt D. / McDaniel, Martin D. / Slepko, Alex / Ekerdt, John G. / Demkov, Alexander A. et al. | 2016
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Fluids with competing interactions. I. Decoding the structure factor to detect and characterize self-limited clusteringBollinger, Jonathan A. / Truskett, Thomas M. et al. | 2016