The Performance of Density Functionals for Sulfate–Water Clusters (English)
- New search for: Mardirossian, Narbe
- New search for: Mardirossian, Narbe
- New search for: Lambrecht, Daniel S.
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In:
Journal of chemical theory and computation
;
9
, 3
; 1368-1380
;
2013
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ISSN:
- Article (Journal) / Print
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Title:The Performance of Density Functionals for Sulfate–Water Clusters
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Contributors:
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Published in:Journal of chemical theory and computation ; 9, 3 ; 1368-1380
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Publisher:
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Place of publication:Washington, DC
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Publication date:2013
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: che 21.7 / che 53 / che 53 i / che 21.7 i
- New search for: 35.11 / 35.11 / 35.06 / 35.06
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Source:
Table of contents – Volume 9, Issue 3
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.
- 1305
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Reaction Path Optimization without NEB Springs or Interpolation AlgorithmsPlessow, P. et al. | 2013
- 1311
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Computational Alanine Scanning Mutagenesis: MM-PBSA vs TIMartins, Sílvia A. / Perez, Marta A. S. / Moreira, Irina S. / Sousa, Sérgio F. / Ramos, M. J. / Fernandes, P. A. et al. | 2013
- 1320
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Computational Analysis of a Zn-Bound Tris(imidazolyl) Calix[6]arene Aqua Complex: Toward Incorporating Second-Coordination Sphere Effects into Carbonic Anhydrase BiomimeticsKoziol, Lucas / Essiz, Sebnem G. / Wong, Sergio E. / Lau, Edmond Y. / Valdez, Carlos A. / Satcher, Joe H. / Aines, Roger D. / Lightstone, Felice C. et al. | 2013
- 1328
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Free Enthalpy Differences between α‑, π‑, and 310-Helices of an Atomic Level Fine-Grained Alanine Deca-Peptide Solvated in Supramolecular Coarse-Grained WaterLin, Zhixiong / Riniker, Sereina / van Gunsteren, Wilfred F. et al. | 2013
- 1334
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Efficient Combination of Environment Change and Alchemical Perturbation within the Enveloping Distribution Sampling (EDS) Scheme: Twin-System EDS and Application to the Determination of Octanol–Water Partition CoefficientsHansen, Niels / Hünenberger, Philippe H. / van Gunsteren, Wilfred F. et al. | 2013
- 1347
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Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics SimulationsGanguly, Pritam / van der Vegt, Nico F. A. et al. | 2013
- 1356
-
Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional PotentialZheng, Jingjing / Truhlar, Donald G. et al. | 2013
- 1368
-
The Performance of Density Functionals for Sulfate–Water ClustersMardirossian, Narbe / Lambrecht, Daniel S. / McCaslin, Laura / Xantheas, Sotiris S. / Head-Gordon, Martin et al. | 2013
- 1381
-
Electrostatically Embedded Molecular Tailoring Approach and Validation for PeptidesIsegawa, Miho / Wang, Bo / Truhlar, Donald G. et al. | 2013
- 1394
-
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal GeminalsLimacher, Peter A. / Ayers, Paul W. / Johnson, Paul A. / De Baerdemacker, Stijn / Van Neck, Dimitri / Bultinck, Patrick et al. | 2013
- 1402
-
Explicitly Correlated Methods within the ccCA MethodologyMahler, Andrew / Wilson, Angela K. et al. | 2013
- 1408
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Many-Body Expansion with Overlapping Fragments: Analysis of Two ApproachesRichard, Ryan M. / Herbert, John M. et al. | 2013
- 1417
-
A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force FieldsGiese, Timothy J. / Chen, Haoyuan / Dissanayake, Thakshila / Giambaşu, George M. / Heldenbrand, Hugh / Huang, Ming / Kuechler, Erich R. / Lee, Tai-Sung / Panteva, Maria T. / Radak, Brian K. et al. | 2013
- 1428
-
Density Matrix Embedding: A Strong-Coupling Quantum Embedding TheoryKnizia, Gerald / Chan, Garnet Kin-Lic et al. | 2013
- 1433
-
Conical Intersection Optimization Based on a Double Newton–Raphson Algorithm Using Composed StepsRuiz-Barragan, Sergi / Robb, Michael A. / Blancafort, Lluís et al. | 2013
- 1443
-
Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond 31P–1H NMR Indirect Spin–Spin Coupling ConstantsPudasaini, Bimal / Janesko, Benjamin G. et al. | 2013
- 1452
-
Assessment of Orbital-Optimized Third-Order Møller–Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and KineticsSoydaş, Emine / Bozkaya, Uğur et al. | 2013
- 1461
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Spin-Crossing in an Organometallic Pt–Benzene ComplexGranatier, Jaroslav / Dubecký, Matúš / Lazar, Petr / Otyepka, Michal / Hobza, Pavel et al. | 2013
- 1469
-
Analytic Molecular Hessian Calculations for CC2 and MP2 Combined with the Resolution of Identity ApproximationFriese, Daniel H. / Hättig, Christof / Koβmann, Jörg et al. | 2013
- 1481
-
Improved Predictor–Corrector Integrators For Evaluating Reaction Path CurvatureHratchian, Hrant P. / Kraka, Elfi et al. | 2013
- 1489
-
PowerBorn: A Barnes–Hut Tree Implementation for Accurate and Efficient Born Radii ComputationBrieg, Martin / Wenzel, Wolfgang et al. | 2013
- 1499
-
Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular ParametersKramer, Christian / Gedeck, Peter / Meuwly, Markus et al. | 2013
- 1512
-
MagiC: Software Package for Multiscale ModelingMirzoev, Alexander / Lyubartsev, Alexander P. et al. | 2013
- 1521
-
Demonstrating the Transferability and the Descriptive Power of Sketch-MapCeriotti, Michele / Tribello, Gareth A. / Parrinello, Michele et al. | 2013
- 1533
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Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements ExperimentBarone, Vincenzo / Biczysko, Malgorzata / Bloino, Julien / Puzzarini, Cristina et al. | 2013
- 1548
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Simultaneous Solvent and Counterion Effects on the Absorption Properties of a Model of the Rhodopsin ChromophoreMuñoz-Losa, Aurora / Fdez. Galván, Ignacio / Aguilar, Manuel A. / Martín, M. Elena et al. | 2013
- 1557
-
First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of BiphenyleneLin, Na / Solheim, Harald / Zhao, Xian / Santoro, Fabrizio / Ruud, Kenneth et al. | 2013
- 1568
-
Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate MethodsTentscher, Peter R. / Arey, J. Samuel et al. | 2013
- 1580
-
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular ComplexesRisthaus, Tobias / Grimme, Stefan et al. | 2013
- 1592
-
Toward Fully in Silico Melting Point Prediction Using Molecular SimulationsZhang, Yong / Maginn, Edward J. et al. | 2013
- 1600
-
Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the FrictionMendonça, Ana C. F. / Pádua, Agílio A. H. / Malfreyt, Patrice et al. | 2013
- 1611
-
Surface Tension of Organic Liquids Using the OPLS/AA Force FieldZubillaga, Rafael A. / Labastida, Ariana / Cruz, Bibiana / Martínez, Juan Carlos / Sánchez, Enrique / Alejandre, José et al. | 2013
- 1616
-
GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)Wright, Louise B. / Rodger, P. Mark / Corni, Stefano / Walsh, Tiffany R. et al. | 2013
- 1631
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Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition MetalsJanthon, Patanachai / Kozlov, Sergey M. / Viñes, Francesc / Limtrakul, Jumras / Illas, Francesc et al. | 2013
- 1641
-
Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT CalculationsPřecechtělová, Jana / Munzarová, Markéta L. / Vaara, Juha / Novotný, Jan / Dračínský, Martin / Sklenář, Vladimír et al. | 2013
- 1657
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Atomistic Simulations of Wimley–White Pentapeptides: Sampling of Structure and Dynamics in SolutionSingh, Gurpreet / Tieleman, D. Peter et al. | 2013
- 1667
-
Anisotropic Diffusion Effects on the Barnase–Barstar Encounter KineticsDługosz, Maciej / Antosiewicz, Jan M. et al. | 2013
- 1678
-
Prediction of Hydrodynamic and Other Solution Properties of Partially Disordered Proteins with a Simple, Coarse-Grained ModelAmorós, D. / Ortega, A. / García de la Torre, J. et al. | 2013
- 1686
-
Conformational Analysis and Parallel QM/MM X‑ray Refinement of Protein Bound Anti-Alzheimer Drug DonepezilFu, Zheng / Li, Xue / Miao, Yipu / Merz, Kenneth M. et al. | 2013
- 1694
-
Martini Force Field Parameters for GlycolipidsLópez, César A. / Sovova, Zofie / van Eerden, Floris J. / de Vries, Alex H. / Marrink, Siewert J. et al. | 2013
- 1709
-
Dynamic Heterogeneous Dielectric Generalized Born (DHDGB): An Implicit Membrane Model with a Dynamically Varying Bilayer ThicknessPanahi, Afra / Feig, Michael et al. | 2013
- 1720
-
RNA/Peptide Binding Driven by ElectrostaticsInsight from Bidirectional Pulling SimulationsDo, Trang N. / Carloni, Paolo / Varani, Gabriele / Bussi, Giovanni et al. | 2013
- 1731
-
How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?Nadal-Ferret, Marc / Gelabert, Ricard / Moreno, Miquel / Lluch, José M. et al. | 2013
- 1743
-
Folding Kinetics and Unfolded State Dynamics of the GB1 Hairpin from Molecular SimulationDe Sancho, David / Mittal, Jeetain / Best, Robert B. et al. | 2013
- 1754
-
A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV‑1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single MutantsTzoupis, Haralambos / Leonis, Georgios / Mavromoustakos, Thomas / Papadopoulos, Manthos G. et al. | 2013
- 1765
-
Benchmark Study for the Cysteine–Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM ApproachesPaasche, Alexander / Schirmeister, Tanja / Engels, Bernd et al. | 2013
- 1778
-
Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field ApproximationGuo, Zuojun / Li, Bo / Dzubiella, Joachim / Cheng, Li-Tien / McCammon, J. Andrew / Che, Jianwei et al. | 2013
- 1788
-
A New Quantum Calibrated Force Field for Zinc–Protein ComplexZhu, Tong / Xiao, Xudong / Ji, Changge / Zhang, John Z. H. et al. | 2013
- 1799
-
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer ReactionLi, Ji-Lai / Mata, Ricardo A. / Ryde, Ulf et al. | 2013
- 1808
-
Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical CalculationsKönig, Carolin / Neugebauer, Johannes et al. | 2013
- 1821
-
Random Coordinate Descent with Spinor-matrices and Geometric Filters for Efficient Loop ClosureChys, Pieter / Chacón, Pablo et al. | 2013
- 1830
-
Validated Conformational Ensembles Are Key for the Successful Prediction of Protein ComplexesPons, Carles / Fenwick, R. Bryn / Esteban-Martín, Santiago / Salvatella, Xavier / Fernandez-Recio, Juan et al. | 2013
- 1838
-
Stochastic Surface Walking Method for Structure Prediction and Pathway SearchingShang, Cheng / Liu, Zhi-Pan et al. | 2013
- 1846
-
Prediction of Long Loops with Embedded Secondary Structure Using the Protein Local Optimization ProgramMiller, Edward B. / Murrett, Colleen S. / Zhu, Kai / Zhao, Suwen / Goldfeld, Dahlia A. / Bylund, Joseph H. / Friesner, Richard A. et al. | 2013