ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation (English)
- New search for: Mardirossian, Narbe
- New search for: Head-Gordon, Martin
- New search for: Mardirossian, Narbe
- New search for: Head-Gordon, Martin
In:
The Journal of Chemical Physics
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144
, 21
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23
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2016
- Article (Journal) / Electronic Resource
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Title:ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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Contributors:Mardirossian, Narbe ( author ) / Head-Gordon, Martin ( author )
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Published in:The Journal of Chemical Physics ; 144, 21 ; 23
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2016-06-07
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Size:23 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 21
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: Proper use of broken-symmetry calculations in antiferromagnetic polyradicalsMalrieu, Jean-Paul / Trinquier, Georges et al. | 2016
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Bifurcation of transition paths induced by coupled bistable systemsTian, Chengzhe / Mitarai, Namiko et al. | 2016
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J-factors of short DNA moleculesZoli, Marco et al. | 2016
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The influence of torsion on excimer formation in bipolar host materials for blue phosphorescent OLEDsRudnick, Alexander A. / Bagnich, Sergey / Wagner, Daniel / Athanasopoulos, Stavros / Strohriegl, Peter / Köhler, Anna et al. | 2016
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Erratum: “Dissociative adsorption of H2O on LiCoO2 (00l) surfaces: Co reduction induced by electron transfer from intrinsic defects” [J. Chem. Phys. 144, 184706 (2016)]Cherkashinin, G. / Jaegermann, W. et al. | 2016
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Geometry optimization made simple with translation and rotation coordinatesWang, Lee-Ping / Song, Chenchen et al. | 2016
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Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hoppingSifain, Andrew E. / Wang, Linjun / Prezhdo, Oleg V. et al. | 2016
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Reflection and extinction of light by self-assembled monolayers of a quinque-thiophene derivative: A coherent scattering approachGholamrezaie, Fatemeh / de Leeuw, Dago M. / Meskers, Stefan C. J. et al. | 2016
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Growth and stability of rocksalt Zn1−xMgxO epilayers and ZnO/MgO superlattice on MgO (100) substrate by molecular beam epitaxyLu, C.-Y. James / Tu, Y.-T. / Yan, T. / Trampert, A. / Chang, L. / Ploog, K. H. et al. | 2016
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An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinatesSibaev, M. / Crittenden, D. L. et al. | 2016
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Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interfaceHoehn, Ross D. / Carignano, Marcelo A. / Kais, Sabre / Zhu, Chongjing / Zhong, Jie / Zeng, Xiao C. / Francisco, Joseph S. / Gladich, Ivan et al. | 2016
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Erratum: “A search for manifestation of two types of collective excitations in dynamic structure of a liquid metal: Ab initio study of collective excitations in liquid Na” [J. Chem. Phys. 144, 194501 (2016)]Bryk, Taras / Wax, J.-F. et al. | 2016
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Angular and internal state distributions of H2+ generated by (2 + 1) resonance enhanced multiphoton ionization of H2 using time-of-flight mass spectrometryPerreault, William E. / Mukherjee, Nandini / Zare, Richard N. et al. | 2016
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Separating the effects of repulsive and attractive forces on the phase diagram, interfacial, and critical properties of simple fluidsFuentes-Herrera, M. / Moreno-Razo, J. A. / Guzmán, O. / López-Lemus, J. / Ibarra-Tandi, B. et al. | 2016
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Comparison of three empirical force fields for phonon calculations in CdSe quantum dotsKelley, Anne Myers et al. | 2016
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Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation lineNi, Yicun / Skinner, J. L. et al. | 2016
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ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlationMardirossian, Narbe / Head-Gordon, Martin et al. | 2016
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The bond length and bond energy of gaseous CrWMatthew, Daniel J. / Oh, Sang Hoon / Sevy, Andrew / Morse, Michael D. et al. | 2016
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Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness conditionJang, Seogjoo et al. | 2016
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Extracting water and ion distributions from solution x-ray scattering experimentsNguyen, Hung T. / Pabit, Suzette A. / Pollack, Lois / Case, David A. et al. | 2016
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Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approachLee, Myeong H. / Troisi, Alessandro et al. | 2016
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Absolute molecular transition frequencies measured by three cavity-enhanced spectroscopy techniquesCygan, A. / Wójtewicz, S. / Kowzan, G. / Zaborowski, M. / Wcisło, P. / Nawrocki, J. / Krehlik, P. / Śliwczyński, Ł. / Lipiński, M. / Masłowski, P. et al. | 2016
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Quantum chemical study of the geometrical and electronic structures of ScSi3−/0 clusters and assignment of the anion photoelectron spectraTran, Quoc Tri / Tran, Van Tan et al. | 2016
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Reactions of substituted benzene anions with N and O atoms: Chemistry in Titan’s upper atmosphere and the interstellar mediumWang, Zhe-Chen / Bierbaum, Veronica M. et al. | 2016
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Highly efficient and selective pressure-assisted photon-induced polymerization of styreneGuan, Jiwen / Song, Yang et al. | 2016
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Chemical potential and entropy in monodisperse and polydisperse hard-sphere fluids using Widom’s particle insertion method and a pore size distribution-based insertion probabilityBaranau, Vasili / Tallarek, Ulrich et al. | 2016
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Polymer extension under flow: A path integral evaluation of the free energy change using the Jarzynski relationGhosal, Aishani / Cherayil, Binny J. et al. | 2016
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State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channelsZhao, Bin / Sun, Zhigang / Guo, Hua et al. | 2016
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Density-functional description of polymer crystals: A comparative study of recent van der Waals functionalsPham, Thinh H. / Ramprasad, Rampi / Nguyen, Huy-Viet et al. | 2016
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Titratable macroions in multivalent electrolyte solutions: Strong coupling dressed ion approachAdžić, Nataša / Podgornik, Rudolf et al. | 2016
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Lateral critical Casimir force in two–dimensional inhomogeneous Ising strip. Exact resultsNowakowski, Piotr / Napiórkowski, Marek et al. | 2016
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Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulationKadoura, Ahmad / Siripatana, Adil / Sun, Shuyu / Knio, Omar / Hoteit, Ibrahim et al. | 2016
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Anharmonic densities of states: A general dynamics-based solutionJellinek, Julius / Aleinikava, Darya et al. | 2016
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Explicit-water theory for the salt-specific effects and Hofmeister series in protein solutionsKalyuzhnyi, Yuriy V. / Vlachy, Vojko et al. | 2016
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Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?Sylvetsky, Nitai / Peterson, Kirk A. / Karton, Amir / Martin, Jan M. L. et al. | 2016
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Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]Zuehlsdorff, T. J. / Hine, N. D. M. / Payne, M. C. / Haynes, P. D. et al. | 2016
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Magnetoelectroluminescence in organic light-emitting diodesLawrence, Joseph E. / Lewis, Alan M. / Manolopoulos, David E. / Hore, P. J. et al. | 2016
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Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bondsXu, Wen-Sheng / Freed, Karl F. et al. | 2016