Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)] (English)
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In:
The Journal of Chemical Physics
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143
, 18
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2
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2015
- Article (Journal) / Electronic Resource
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Title:Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]
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Contributors:
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Published in:The Journal of Chemical Physics ; 143, 18 ; 2
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2015-11-14
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Size:2 pages
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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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Table of contents – Volume 143, Issue 18
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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Scattering of NH3 and ND3 with rare gas atoms at low collision energyLoreau, J. / van der Avoird, A. et al. | 2015
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Dynamical effects in electron spectroscopyZhou, Jianqiang Sky / Kas, J. J. / Sponza, Lorenzo / Reshetnyak, Igor / Guzzo, Matteo / Giorgetti, Christine / Gatti, Matteo / Sottile, Francesco / Rehr, J. J. / Reining, Lucia et al. | 2015
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Communication: Three-electron coalescence points in two and three dimensionsLoos, Pierre-François / Bloomfield, Nathaniel J. / Gill, Peter M. W. et al. | 2015
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Crystal structure optimisation using an auxiliary equation of stateJackson, Adam J. / Skelton, Jonathan M. / Hendon, Christopher H. / Butler, Keith T. / Walsh, Aron et al. | 2015
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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding methodLutsker, V. / Aradi, B. / Niehaus, T. A. et al. | 2015
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A chain-of-states acceleration method for the efficient location of minimum energy pathsHernández, E. R. / Herrero, C. P. / Soler, J. M. et al. | 2015
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A parallel algorithm for implicit depletant simulationsGlaser, Jens / Karas, Andrew S. / Glotzer, Sharon C. et al. | 2015
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A network of discrete events for the representation and analysis of diffusion dynamicsPintus, Alberto M. / Pazzona, Federico G. / Demontis, Pierfranco / Suffritti, Giuseppe B. et al. | 2015
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Energetics, structure, and rovibrational spectroscopic properties of the sulfurous anions SNO− and OSN−Fortenberry, Ryan C. / Francisco, Joseph S. et al. | 2015
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Multireference configuration interaction calculations of the first six ionization potentials of the uranium atomBross, David H. / Parmar, Payal / Peterson, Kirk A. et al. | 2015
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Photoelectron spectroscopy of hexachloroplatinate-nucleobase complexes: Nucleobase excited state decay observed via delayed electron emissionSen, Ananya / Matthews, Edward M. / Hou, Gao-Lei / Wang, Xue-Bin / Dessent, Caroline E. H. et al. | 2015
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A fast exact simulation method for a class of Markov jump processesLi, Yao / Hu, Lili et al. | 2015
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On a simple way to calculate electronic resonances for polyatomic moleculesHoráček, J. / Paidarová, I. / Čurík, R. et al. | 2015
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Nonparametric variational optimization of reaction coordinatesBanushkina, Polina V. / Krivov, Sergei V. et al. | 2015
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Counterintuitive electron localisation from density-functional theory with polarisable solvent modelsDale, Stephen G. / Johnson, Erin R. et al. | 2015
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Nucleophilic substitution with two reactive centers: The CN− + CH3I caseCarrascosa, E. / Bawart, M. / Stei, M. / Linden, F. / Carelli, F. / Meyer, J. / Geppert, W. D. / Gianturco, F. A. / Wester, R. et al. | 2015
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Collisional excitation of NH(X3Σ−) by Ne: Potential energy surface, scattering calculations, and comparison with experimentsBouhafs, Nezha / Lique, François et al. | 2015
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The behavior of cyclohexane confined in slit carbon nanoporeFomin, Yu. D. / Ryzhov, V. N. / Tsiok, E. N. et al. | 2015
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Rubber elasticity for percolation network consisting of Gaussian chainsNishi, Kengo / Noguchi, Hiroshi / Sakai, Takamasa / Shibayama, Mitsuhiro et al. | 2015
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Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansionsLorenzen, Konstantin / Mathias, Gerald / Tavan, Paul et al. | 2015
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Metallic nanoparticles meet metadynamicsPavan, L. / Rossi, K. / Baletto, F. et al. | 2015
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Origin of the Hadži ABC structure: An ab initio studyVan Hoozen, Brian L. / Petersen, Poul B. et al. | 2015
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Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glassesZhang, Kai / Fan, Meng / Liu, Yanhui / Schroers, Jan / Shattuck, Mark D. / O’Hern, Corey S. et al. | 2015
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Fluctuating bottleneck model studies on kinetics of DNA escape from α-hemolysin nanoporesBian, Yukun / Wang, Zilin / Chen, Anpu / Zhao, Nanrong et al. | 2015
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Photodissociation dynamics of HOD via the (1A1) electronic stateSu, Shu / Wang, Hongzhen / Chen, Zhichao / Yu, Shengrui / Dai, Dongxu / Yuan, Kaijun / Yang, Xueming et al. | 2015
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Communication: Slow supramolecular mode in amine and thiol derivatives of 2-ethyl-1-hexanol revealed by combined dielectric and shear-mechanical studiesAdrjanowicz, K. / Jakobsen, B. / Hecksher, T. / Kaminski, K. / Dulski, M. / Paluch, M. / Niss, K. et al. | 2015
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Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closureValone, S. M. / Pilania, G. / Liu, X. Y. / Allen, J. R. / Wu, T.-C. / Atlas, S. R. / Dunlap, D. H. et al. | 2015
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Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]Kesharwani, Manoj K. / Kozuch, Sebastian / Martin, Jan M. L. et al. | 2015
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Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductaseWang, Xianwei / Zhang, John Z. H. / He, Xiao et al. | 2015
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Erratum: “A new equation of state of a flexible-chain polyelectrolyte solution: Phase equilibria and osmotic pressure in the salt-free case” [J. Chem. Phys. 142, 174901 (2015)]Budkov, Yu. A. / Kolesnikov, A. L. / Georgi, N. / Nogovitsyn, E. A. / Kiselev, M. G. et al. | 2015
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Electronic spectrum of the propargyl cation (H2C3H+) tagged with Ne and N2Catani, Katherine J. / Sanelli, Julian A. / Dryza, Viktoras / Gilka, Natalie / Taylor, Peter R. / Bieske, Evan J. et al. | 2015
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Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related speciesBellili, A. / Linguerri, R. / Hochlaf, M. / Puzzarini, C. et al. | 2015
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Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridgede la Llave, Ezequiel / Herrera, Santiago E. / Adam, Catherine / Méndez De Leo, Lucila P. / Calvo, Ernesto J. / Williams, Federico J. et al. | 2015
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Solvation free-energy pressure corrections in the three dimensional reference interaction site modelSergiievskyi, Volodymyr / Jeanmairet, Guillaume / Levesque, Maximilien / Borgis, Daniel et al. | 2015
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Driven microswimmers on a 2D substrate: A stochastic towed sled modelMarchegiani, Giampiero / Marchesoni, Fabio et al. | 2015
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Tuning molecule-substrate coupling via deposition of metal adatomsYang, Hung-Hsiang / Tsai, Hsu-Han / Ying, Chi-Feng / Yang, Tsung-Han / Kaun, Chao-Cheng / Chen, Chun-hsien / Lin, Minn-Tsong et al. | 2015
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Dissipation in noisy chemical networks: The role of deficiencyPolettini, M. / Wachtel, A. / Esposito, M. et al. | 2015
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Traveling interface modulations and anisotropic front propagation in ammonia oxidation over Rh(110)Rafti, Matías / Borkenhagen, Benjamin / Lilienkamp, Gerhard / Lovis, Florian / Smolinsky, Tim / Imbihl, Ronald et al. | 2015
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Comparison of different moment-closure approximations for stochastic chemical kineticsSchnoerr, David / Sanguinetti, Guido / Grima, Ramon et al. | 2015
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Publisher’s Note: “Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders” [J. Chem. Phys. 143, 044906 (2015)]Wu, Liang / Malijevský, Alexandr / Jackson, George / Müller, Erich A. / Avendaño, Carlos et al. | 2015
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Ground-state densities from the Rayleigh–Ritz variation principle and from density-functional theoryKvaal, Simen / Helgaker, Trygve et al. | 2015
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Controlling electroosmotic flows by polymer coatings: A joint experimental-theoretical investigationMonteferrante, Michele / Sola, Laura / Cretich, Marina / Chiari, Marcella / Marini Bettolo Marconi, Umberto / Melchionna, Simone et al. | 2015
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Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]Zhang, Igor Ying / Su, Neil Qiang / Brémond, Éric A. G. / Adamo, Carlo / Xu, Xin et al. | 2015
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Erratum: “Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture” [J. Chem. Phys. 142, 234106 (2015)]Dou, Wenjie / Nitzan, Abraham / Subotnik, Joseph E. et al. | 2015
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Unfolding of globular polymers by external forceBell, Samuel / Terentjev, Eugene M. et al. | 2015
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Size and structure effects of PtN (N = 12 − 13) clusters for the oxygen reduction reaction: First-principles calculationsRodríguez-Kessler, P. L. / Rodríguez-Domínguez, A. R. et al. | 2015
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Communication: Dynamical density functional theory for dense suspensions of colloidal hard spheresStopper, Daniel / Roth, Roland / Hansen-Goos, Hendrik et al. | 2015
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Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and ClBross, David H. / Peterson, Kirk A. et al. | 2015
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Tracer diffusion of hard-sphere binary mixtures under nano-confinementMarini Bettolo Marconi, Umberto / Malgaretti, Paolo / Pagonabarraga, Ignacio et al. | 2015
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Carbon dioxide is tightly bound in the [Co(Pyridine)(CO2)]− anionic complexGraham, Jacob D. / Buytendyk, Allyson M. / Zhang, Xinxing / Kim, Seong K. / Bowen, Kit H. et al. | 2015
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Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster frameworkCoriani, Sonia / Koch, Henrik et al. | 2015
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Electron- and photon-impact ionization of furfuralJones, D. B. / Ali, E. / Nixon, K. L. / Limão-Vieira, P. / Hubin-Franskin, M.-J. / Delwiche, J. / Ning, C. G. / Colgan, J. / Murray, A. J. / Madison, D. H. et al. | 2015
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Erratum: “Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions” [J. Chem. Phys. 143, 102814 (2015)]Changlani, Hitesh J. / Zheng, Huihuo / Wagner, Lucas K. et al. | 2015
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On the order-disorder transition of compressible diblock copolymer meltsZong, Jing / Wang, Qiang et al. | 2015
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A test on reactive force fields for the study of silica dimerization reactionsMoqadam, Mahmoud / Riccardi, Enrico / Trinh, Thuat T. / Åstrand, Per-Olof / van Erp, Titus S. et al. | 2015
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Crossover between activated reptation and arm retraction mechanisms in entangled rod-coil block copolymersWang, Muzhou / Likhtman, Alexei E. / Olsen, Bradley D. et al. | 2015
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Nanoconfined catalytic Ångström-size motorsColberg, Peter H. / Kapral, Raymond et al. | 2015
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Structural dynamics of N-ethylpropionamide clusters examined by nonlinear infrared spectroscopyWang, Jianping / Yang, Fan / Shi, Jipei / Zhao, Juan et al. | 2015
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The entropic forces and dynamic integrity of single file water in hydrophobic nanotube confinementsSahu, Pooja / Ali, Sk. M. et al. | 2015