Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes (Unknown)
- New search for: Ji, Hyunjun
- New search for: Shao, Yihan
- New search for: Goddard, William A.
- New search for: Jung, Yousung
- New search for: Ji, Hyunjun
- New search for: Shao, Yihan
- New search for: Goddard, William A.
- New search for: Jung, Yousung
In:
Journal of
Chemical Theory and Computation
;
9
, 4
;
1971-1976
;
2013
- Article (Journal) / Electronic Resource
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Title:Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes
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Additional title:J. Chem. Theory Comput.
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Contributors:Ji, Hyunjun ( author ) / Shao, Yihan ( author ) / Goddard, William A. ( author ) / Jung, Yousung ( author )
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Published in:Journal of Chemical Theory and Computation ; 9, 4 ; 1971-1976
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Publisher:
- New search for: American Chemical Society
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Publication date:2013-04-09
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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 9, Issue 4
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.
- 1865
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A Natural Helical Crystal Lattice Model for Carbon NanotubesLi, Elise Y. / Marzari, Nicola et al. | 2013
- 1872
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Are DFT Methods Accurate in Mononuclear Ruthenium-Catalyzed Water Oxidation? An ab Initio AssessmentKang, Runhua / Yao, Jiannian / Chen, Hui et al. | 2013
- 1880
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The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?Lipparini, Filippo / Egidi, Franco / Cappelli, Chiara / Barone, Vincenzo et al. | 2013
- 1885
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Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple DimensionsWojtas-Niziurski, Wojciech / Meng, Yilin / Roux, Benoı̂t / Bernèche, Simon et al. | 2013
- 1896
-
A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side ChainsLiu, Yu / Zhao, Shuangliang / Wu, Jianzhong et al. | 2013
- 1909
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The Influence of a Presence of a Heavy Atom on 13C Shielding Constants in Organomercury Compounds and Halogen DerivativesWodyński, Artur / Gryff-Keller, Adam / Pecul, Magdalena et al. | 2013
- 1918
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Halogen Bonds: Benchmarks and Theoretical AnalysisKozuch, Sebastian / Martin, Jan M. L. et al. | 2013
- 1932
-
Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit CouplingVerma, Prakash / Autschbach, Jochen et al. | 2013
- 1949
-
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU SystemsBhaskaran-Nair, Kiran / Ma, Wenjing / Krishnamoorthy, Sriram / Villa, Oreste / van Dam, Hubertus J. J. / Aprà, Edoardo / Kowalski, Karol et al. | 2013
- 1958
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Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational StudyBarone, Vincenzo / Boilleau, Corentin / Cacelli, Ivo / Ferretti, Alessandro / Prampolini, Giacomo et al. | 2013
- 1964
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Accurate Computation of Cohesive Energies for Small to Medium-Sized Gold ClustersChan, Bun / Yim, Wai-Leung et al. | 2013
- 1971
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Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded ComplexesJi, Hyunjun / Shao, Yihan / Goddard, William A. / Jung, Yousung et al. | 2013
- 1977
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Understanding the Nature of the CH···HC Interactions in AlkanesDanovich, David / Shaik, Sason / Neese, Frank / Echeverría, Jorge / Aullón, Gabriel / Alvarez, Santiago et al. | 2013
- 1992
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Extended Energy Divide-and-Conquer Method Based on Charge ConservationSong, Guo-Liang / Li, Zhen Hua / Fan, Kang-Nian et al. | 2013
- 2000
-
Improvements in Markov State Model Construction Reveal Many Non-Native Interactions in the Folding of NTL9Schwantes, Christian R. / Pande, Vijay S. et al. | 2013
- 2010
-
Ligand Binding Pathway Elucidation for Cryptophane Host–Guest ComplexesRoberts, Christopher C. / Chang, Chia-en A. et al. | 2013
- 2020
-
Improved Generalized Born Solvent Model Parameters for Protein SimulationsNguyen, Hai / Roe, Daniel R. / Simmerling, Carlos et al. | 2013
- 2035
-
Polarizable Interaction Model for Liquid, Supercritical, and Aqueous AmmoniaOrabi, Esam A. / Lamoureux, Guillaume et al. | 2013
- 2052
-
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM ApproachBarone, Vincenzo / Carnimeo, Ivan / Scalmani, Giovanni et al. | 2013
- 2072
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Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition ApproximationAvila Ferrer, Francisco J. / Cerezo, Javier / Stendardo, Emiliano / Improta, Roberto / Santoro, Fabrizio et al. | 2013
- 2083
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Free Energy Calculations with Reduced Potential Cutoff RadiiDavie, Stuart J. / Reid, James C. / Searles, Debra J. et al. | 2013
- 2090
-
Noncovalent Interactions of DNA Bases with Naphthalene and GrapheneCho, Yeonchoo / Min, Seung Kyu / Yun, Jeonghun / Kim, Woo Youn / Tkatchenko, Alexandre / Kim, Kwang S. et al. | 2013
- 2097
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A Transferable Force Field for Primary, Secondary, and Tertiary AlkanolaminesOrozco, Gustavo A. / Lachet, Véronique / Nieto-Draghi, Carlos / Mackie, Allan D. et al. | 2013
- 2104
-
Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent ModelZhu, Tong / Zhang, John Z. H. / He, Xiao et al. | 2013
- 2115
-
Computer Folding of RNA Tetraloops? Are We There Yet?Kührová, Petra / Banáš, Pavel / Best, Robert B. / Šponer, Jiří / Otyepka, Michal et al. | 2013
- 2126
-
On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhiLi, Lin / Li, Chuan / Zhang, Zhe / Alexov, Emil et al. | 2013
- 2137
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Hybrid Metaheuristic Approach for Nonlocal Optimization of Molecular SystemsDresselhaus, Thomas / Yang, Jack / Kumbhar, Sadhana / Waller, Mark P. et al. | 2013