Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation (Unknown)
- New search for: Benighaus, Tobias
- New search for: DiStasio, Robert A.
- New search for: Lochan, Rohini C.
- New search for: Chai, Jeng-Da
- New search for: Head-Gordon, Martin
- New search for: Benighaus, Tobias
- New search for: DiStasio, Robert A.
- New search for: Lochan, Rohini C.
- New search for: Chai, Jeng-Da
- New search for: Head-Gordon, Martin
In:
The Journal of Physical Chemistry A
;
112
, 12
;
2702-2712
;
2008
- Article (Journal) / Electronic Resource
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Title:Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation
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Additional title:J. Phys. Chem. A
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Contributors:Benighaus, Tobias ( author ) / DiStasio, Robert A. ( author ) / Lochan, Rohini C. ( author ) / Chai, Jeng-Da ( author ) / Head-Gordon, Martin ( author )
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Published in:The Journal of Physical Chemistry A ; 112, 12 ; 2702-2712
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Publisher:
- New search for: American Chemical Society
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Publication date:2008-03-27
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ISSN:
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Coden:
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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:Unknown
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Source:
Table of contents – Volume 112, 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.
- 2507
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Isotope Effects in Isotope-Exchange Reactions: Evidence for a Large 12C/13C Kinetic Isotope Effect in the Gas Phasede Petris, Giulia / Troiani, Anna et al. | 2008
- 2511
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Excited State Hydrogen Bond Dynamics: Coumarin 102 in Acetonitrile−Water Binary MixturesWells, Nathan P. / McGrath, Matthew J. / Siepmann, J. Ilja / Underwood, David F. / Blank, David A. et al. | 2008
- 2515
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Near-Infrared Photoluminescence from a Plutonyl IonWilkerson, Marianne P. / Berg, John M. et al. | 2008
- 2519
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Anisotropic Pseudorotation of the Photoexcited Triplet State of Fullerene C60 in Molecular Glasses Studied by Pulse EPRUvarov, Mikhail N. / Kulik, Leonid V. / Bizin, Mikhail A. / Ivanova, Valentina N. / Zaripov, Ruslan B. / Dzuba, Sergei A. et al. | 2008
- 2526
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Real-Time Observation of the Spin-State Mixing Process of a Micellized Radical Pair in Weak Magnetic Fields by Nanosecond Fast Field SwitchingMiura, Tomoaki / Murai, Hisao et al. | 2008
- 2533
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Photoinduced Electron Transfer of N-[(3- and 4-Diarylamino)phenyl]-1,8-Naphthalimide Dyads: Orbital-Orthogonal Approach in a Short-linked D−A SystemTakahashi, Seiichiro / Nozaki, Koichi / Kozaki, Masatoshi / Suzuki, Shuichi / Keyaki, Kazutoshi / Ichimura, Akio / Matsushita, Toshio / Okada, Keiji et al. | 2008
- 2543
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Rotationally Resolved IR-Diode Laser Studies of Ground-State CO2 Excited by Collisions with Vibrationally Excited PyridineJohnson, Jeremy A. / Kim, Kilyoung / Mayhew, Maurine / Mitchell, Deborah G. / Sevy, Eric T. et al. | 2008
- 2553
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Non-RRKM Dynamics in the CH3O2 + NO Reaction SystemStimac, Philip J. / Barker, John R. et al. | 2008
- 2563
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Impact of Ligand Protonation on Higher-Order Metal Complexation Kinetics in Aqueous SystemsTown, Raewyn M. / van Leeuwen, Herman P. et al. | 2008
- 2572
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Infrared−Vacuum Ultraviolet Pulsed Field Ionization-Photoelectron Study of C2H4 + Using a High-Resolution Infrared LaserXing, Xi / Reed, Beth / Bahng, Mi-Kyung / Ng, C. Y. et al. | 2008
- 2579
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Sensitivity Analysis of Uncertainty in Model PredictionRussi, Trent / Packard, Andrew / Feeley, Ryan / Frenklach, Michael et al. | 2008
- 2589
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Synthesis and Characterization of Protonated Zirconium Trisilicate and Its Exchange Phases with StrontiumFewox, Christopher S. / Clearfield, Abraham et al. | 2008
- 2598
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Effect of Substituting Oxygen for Terminal Nitrogen in Aniline Oligomers: a DFT Comparison of Hydroxyl and Amino Terminated Aniline TrimersSein, Lawrence T. et al. | 2008
- 2604
-
A Quantum Mechanical Study of the Decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the Presence of AlF3Jiang, Bangwu / Keffer, David J. / Edwards, Brian J. et al. | 2008
- 2610
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Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma Mass Spectrometry: H x CO+ and H x N2 + (x = 1, 2, 3)Sears, Kyle C. / Ferguson, Jill W. / Dudley, Timothy J. / Houk, R. S. / Gordon, Mark S. et al. | 2008
- 2618
-
Ab Initio Calculations on the Thermodynamic Properties of AzaspiropentanesRichard, Ryan M. / Ball, David W. et al. | 2008
- 2628
-
Coordination Studies of Al-EDTA in Aqueous SolutionCoskuner, Orkid / Jarvis, Emily A. A. et al. | 2008
- 2634
-
On Achieving Experimental Accuracy from Molecular Dynamics Simulations of Flexible Molecules: Aqueous GlycerolYongye, Austin B. / Foley, B. Lachele / Woods, Robert J. et al. | 2008
- 2640
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NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding CalculationsBulo, Rosa E. / Jacob, Christoph R. / Visscher, Lucas et al. | 2008
- 2648
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Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl RadicalCheng, Chi-Wen / Lee, Yuan-Pern / Witek, Henryk A. et al. | 2008
- 2658
-
Toward Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions: Relativity, Correlation, and DynamicsStraka, Michal / Lantto, Perttu / Vaara, Juha et al. | 2008
- 2669
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Born−Oppenheimer Symmetry Breaking in the C̃ State of NO2: Importance of Static and Dynamic Correlation EffectsBera, Partha P. / Yamaguchi, Yukio / Schaefer, Henry F. / Crawford, T. Daniel et al. | 2008
- 2677
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Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the AzabenzenesDevarajan, Ajitha / Gaenko, Alexander V. / Khait, Yuri G. / Hoffmann, Mark R. et al. | 2008
- 2683
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Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation TheoryMoriyama, Hiroko / Watanabe, Yoshihiro / Nakano, Haruyuki / Tatewaki, Hiroshi et al. | 2008
- 2693
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Theoretical Study of the Reaction Mechanism of HCN+ and CH4 of Relevance to Titan's Ion ChemistryLi, Yan / Liu, Hui-ling / Huang, Xu-ri / Geng, Cai-yun / Sun, Chia-chung / Tang, Au-chin et al. | 2008
- 2702
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Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range CorrelationBenighaus, Tobias / DiStasio, Robert A. / Lochan, Rohini C. / Chai, Jeng-Da / Head-Gordon, Martin et al. | 2008
- 2713
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Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in SolutionValiev, Marat / Bylaska, Eric J. / Dupuis, Michel / Tratnyek, Paul G. et al. | 2008
- 2721
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How To Determine Whether Intramolecular H···H Interactions Can Be Classified as Dihydrogen BondsAlkorta, Ibon / Elguero, José / Grabowski, Sławomir J. et al. | 2008
- 2728
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Inelastic Scattering with Chebyshev Polynomials and Preconditioned Conjugate Gradient MinimizationTemel, Burcin / Mills, Greg / Metiu, Horia et al. | 2008
- 2738
-
Controllability and Observability of the Photophysical System of Intermolecular Two-State Excited-State ProcessesBoens, Noël / Novikov, Eugene / Ameloot, Marcel et al. | 2008
- 2743
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Ab Initio Prediction of the Potential Energy Surface and Vibration−Rotation Energy Levels of CaCl2Koput, Jacek et al. | 2008
- 2747
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Formation of Hydroxyl Radical from the Photolysis of Frozen Hydrogen PeroxideAnastasio, Cort et al. | 2008