Density Functional Model for Nondynamic and Strong Correlation (Unknown)
- New search for: Kong, Jing
- New search for: Proynov, Emil
- New search for: Kong, Jing
- New search for: Proynov, Emil
In:
Journal of Chemical Theory and Computation
;
12
, 1
;
133-143
;
2016
- Article (Journal) / Electronic Resource
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Title:Density Functional Model for Nondynamic and Strong Correlation
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Additional title:J. Chem. Theory Comput.
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Contributors:Kong, Jing ( author ) / Proynov, Emil ( author )
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Published in:Journal of Chemical Theory and Computation ; 12, 1 ; 133-143
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Publisher:
- New search for: American Chemical Society
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Publication date:2016-01-12
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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 12, Issue 1
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.
- 1
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Accurate Estimation of the Entropy of Rotation–Translation Probability DistributionsFogolari, Federico / Dongmo Foumthuim, Cedrix Jurgal / Fortuna, Sara / Soler, Miguel Angel / Corazza, Alessandra / Esposito, Gennaro et al. | 2016
- 9
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Molecular Dynamics Force-Field Refinement against Quasi-Elastic Neutron Scattering DataBorreguero, Jose M. / Lynch, Vickie E. et al. | 2016
- 18
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Long-Time Dynamics through Parallel Trajectory SplicingPerez, Danny / Cubuk, Ekin D. / Waterland, Amos / Kaxiras, Efthimios / Voter, Arthur F. et al. | 2016
- 29
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General Protein Data Bank-Based Collective Variables for Protein FoldingArdevol, Albert / Palazzesi, Ferruccio / Tribello, Gareth A. / Parrinello, Michele et al. | 2016
- 36
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Modeling of Spatially Correlated Energetic Disorder in Organic SemiconductorsKordt, Pascal / Andrienko, Denis et al. | 2016
- 41
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Predictive Sampling of Rare Conformational Events in Aqueous Solution: Designing a Generalized Orthogonal Space Tempering MethodLu, Chao / Li, Xubin / Wu, Dongsheng / Zheng, Lianqing / Yang, Wei et al. | 2016
- 53
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Automatized Parameterization of DFTB Using Particle Swarm OptimizationChou, Chien-Pin / Nishimura, Yoshifumi / Fan, Chin-Chai / Mazur, Grzegorz / Irle, Stephan / Witek, Henryk A. et al. | 2016
- 65
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First UHF Implementation of the Incremental Scheme for Open-Shell SystemsAnacker, Tony / Tew, David P. / Friedrich, Joachim et al. | 2016
- 79
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Quantifying Electron Delocalization in ElectridesJanesko, Benjamin G. / Scalmani, Giovanni / Frisch, Michael J. et al. | 2016
- 92
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Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and GradientsSong, Chenchen / Wang, Lee-Ping / Martínez, Todd J. et al. | 2016
- 107
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Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham SchemeRérat, Michel / Maschio, Lorenzo / Kirtman, Bernard / Civalleri, Bartolomeo / Dovesi, Roberto et al. | 2016
- 114
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Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster TheoryHuntington, Lee M. J. / Demel, Ondřej / Nooijen, Marcel et al. | 2016
- 133
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Density Functional Model for Nondynamic and Strong CorrelationKong, Jing / Proynov, Emil et al. | 2016
- 144
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Predicting Near Edge X‑ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional TheoryVerma, Prakash / Derricotte, Wallace D. / Evangelista, Francesco A. et al. | 2016
- 157
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Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in SolutionLiu, Jie / Herbert, John M. et al. | 2016
- 167
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Holomorphic Hartree–Fock Theory: An Inherently Multireference ApproachBurton, Hugh G. A. / Thom, Alex J. W. et al. | 2016
- 174
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The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory StudyTabrizi, Shadan Ghassemi / Pelmenschikov, Vladimir / Noodleman, Louis / Kaupp, Martin et al. | 2016
- 188
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Development of the Multicomponent Coupled-Cluster Theory for Investigation of Multiexcitonic InteractionsEllis, Benjamin H. / Aggarwal, Somil / Chakraborty, Arindam et al. | 2016
- 201
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Real-Time Propagation via Time-Dependent Density Functional Theory Plus the Hubbard U Potential for Electron–Atom Coupled Dynamics Involving Charge TransferShin, Dongbin / Lee, Geunsik / Miyamoto, Youshiyuki / Park, Noejung et al. | 2016
- 209
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A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response PropertiesMcAlexander, Harley R. / Crawford, T. Daniel et al. | 2016
- 223
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Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton ReductionPanetier, Julien A. / Letko, Christopher S. / Tilley, T. Don / Head-Gordon, Martin et al. | 2016
- 231
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London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group CompoundsWagner, J. Philipp / Schreiner, Peter R. et al. | 2016
- 238
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Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet TransitionsLi, Zhendong / Liu, Wenjian et al. | 2016
- 261
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Computing Nonequilibrium Conformational Dynamics of Structured Nucleic Acid AssembliesSedeh, Reza Sharifi / Pan, Keyao / Adendorff, Matthew Ralph / Hallatschek, Oskar / Bathe, Klaus-Jürgen / Bathe, Mark et al. | 2016
- 274
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Analysis of Multidomain Protein DynamicsRoy, Amitava / Hua, Duy P. / Post, Carol Beth et al. | 2016
- 281
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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsHarder, Edward / Damm, Wolfgang / Maple, Jon / Wu, Chuanjie / Reboul, Mark / Xiang, Jin Yu / Wang, Lingle / Lupyan, Dmitry / Dahlgren, Markus K. / Knight, Jennifer L. et al. | 2016
- 297
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Predicting Partition Coefficients with a Simple All-Atom/Coarse-Grained Hybrid ModelGenheden, Samuel et al. | 2016
- 305
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Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction StudyBettinger, Holger F. / Tönshoff, Christina / Doerr, Markus / Sanchez-Garcia, Elsa et al. | 2016
- 313
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Self-Consistent Optimization of Excited States within Density-Functional Tight-BindingKowalczyk, Tim / Le, Khoa / Irle, Stephan et al. | 2016
- 324
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Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal SurfacesPueyo Bellafont, Noèlia / Viñes, Francesc / Illas, Francesc et al. | 2016
- 332
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Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical MethodKönig, Gerhard / Mei, Ye / Pickard, Frank C. / Simmonett, Andrew C. / Miller, Benjamin T. / Herbert, John M. / Woodcock, H. Lee / Brooks, Bernard R. / Shao, Yihan et al. | 2016
- 345
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Implicit-Solvent Coarse-Grained Simulation with a Fluctuating Interface Reveals a Molecular Mechanism for Peptoid Monolayer BucklingHaxton, Thomas K. / Zuckermann, Ronald N. / Whitelam, Stephen et al. | 2016
- 353
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Unraveling Binding Effects of Cobalt(II) Sepulchrate with the Monooxygenase P450 BM‑3 Heme Domain Using Molecular Dynamics SimulationsVerma, Rajni / Schwaneberg, Ulrich / Holtmann, Dirk / Roccatano, Danilo et al. | 2016
- 364
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Two-Dimensional Potentials of Mean Force of Nile Red in Intact and Damaged Model Bilayers. Application to Calculations of Fluorescence SpectraSingh, Gurpreet / Chamberlin, Adam C. / Zhekova, Hristina R. / Noskov, Sergei Y. / Tieleman, D. Peter et al. | 2016
- 372
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Oscillatory Diffusion and Second-Order Cyclostationarity in Alanine Tripeptide from Molecular Dynamics SimulationHo, Ka Chun / Hamelberg, Donald et al. | 2016
- 383
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A Rigorous and Efficient Method To Reweight Very Large Conformational Ensembles Using Average Experimental Data and To Determine Their Relative Information ContentLeung, Hoi Tik Alvin / Bignucolo, Olivier / Aregger, Regula / Dames, Sonja A. / Mazur, Adam / Bernèche, Simon / Grzesiek, Stephan et al. | 2016
- 395
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Binding of Disordered Peptides to Kelch: Insights from Enhanced Sampling SimulationsDo, Trang Nhu / Choy, Wing-Yiu / Karttunen, Mikko et al. | 2016
- 405
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CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force FieldLee, Jumin / Cheng, Xi / Swails, Jason M. / Yeom, Min Sun / Eastman, Peter K. / Lemkul, Justin A. / Wei, Shuai / Buckner, Joshua / Jeong, Jong Cheol / Qi, Yifei et al. | 2016
- 414
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Spatial Decomposition of Translational Water–Water Correlation Entropy in Binding PocketsNguyen, Crystal N. / Kurtzman, Tom / Gilson, Michael K. et al. | 2016
- 430
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Improved Parameterization of Amine–Carboxylate and Amine–Phosphate Interactions for Molecular Dynamics Simulations Using the CHARMM and AMBER Force FieldsYoo, Jejoong / Aksimentiev, Aleksei et al. | 2016
- 444
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Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional MethodsKesharwani, Manoj K. / Karton, Amir / Martin, Jan M. L. et al. | 2016
- 455
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Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge TransferGhosh, Soumen / Sonnenberger, Andrew L. / Hoyer, Chad E. / Truhlar, Donald G. / Gagliardi, Laura et al. | 2016
- 456
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Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8 2–Carlson, Rebecca K. / Truhlar, Donald G. / Gagliardi, Laura et al. | 2016
- 457
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Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal EnergeticsCarlson, Rebecca K. / Li Manni, Giovanni / Sonnenberger, Andrew L. / Truhlar, Donald G. / Gagliardi, Laura et al. | 2016
- 458
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Correction to Multiconfiguration Pair-Density Functional TheoryLi Manni, Giovanni / Carlson, Rebecca K. / Luo, Sijie / Ma, Dongxia / Olsen, Jeppe / Truhlar, Donald G. / Gagliardi, Laura et al. | 2016