Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases (English)
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- New search for: Kříž, Kristian
- Further information on Kříž, Kristian:
- https://orcid.org/0000-0001-9072-0949
- New search for: van Maaren, Paul J.
- New search for: van der Spoel, David
- Further information on van der Spoel, David:
- https://orcid.org/0000-0002-7659-8526
- New search for: Kříž, Kristian
- Further information on Kříž, Kristian:
- https://orcid.org/0000-0001-9072-0949
- New search for: van Maaren, Paul J.
- New search for: van der Spoel, David
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In:
Journal of Chemical Theory
and Computation
;
20
, 6
;
2362-2376
;
2024
- Article (Journal) / Electronic Resource
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Title:Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases
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Additional title:J. Chem. Theory Comput.
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Contributors:
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Published in:Journal of Chemical Theory and Computation ; 20, 6 ; 2362-2376
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Publisher:
- New search for: American Chemical Society
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Publication date:2024-03-26
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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:English
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Licence:
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Source:
Table of contents – Volume 20, Issue 6
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.
- 2335
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Score Dynamics: Scaling Molecular Dynamics with Picoseconds Time Steps via Conditional Diffusion ModelHsu, Tim / Sadigh, Babak / Bulatov, Vasily / Zhou, Fei et al. | 2024
- 2349
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Consistent Construction of the Density Matrix from Surface Hopping TrajectoriesXu, Jiabo / Shi, Zhecun / Wang, Linjun et al. | 2024
- 2362
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Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble GasesKříž, Kristian / van Maaren, Paul J. / van der Spoel, David et al. | 2024
- 2377
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Systematic DFT Modeling van der Waals Heterostructures from a Complete Configurational Basis Applied to γ‑PC/WS2Celis, Joran / Cao, Wei et al. | 2024
- 2390
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Optimizing Shot Assignment in Variational Quantum Eigensolver MeasurementZhu, Linghua / Liang, Senwei / Yang, Chao / Li, Xiaosong et al. | 2024
- 2404
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- 2423
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Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein ScaleScott, Mikael / Rodrigues, Gabriel L. S. / Li, Xin / Delcey, Mickael G. et al. | 2024
- 2433
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- 2445
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The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large SystemsSattasathuchana, Tosaporn / Xu, Peng / Bertoni, Colleen / Kim, Yu Lim / Leang, Sarom S. / Pham, Buu Q. / Gordon, Mark S. et al. | 2024
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- 2505
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- 2520
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- 2538
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Three-Center Tight-Binding Together with Multipolar Auxiliary FunctionsVan den Bossche, Maxime et al. | 2024
- 2551
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Modeling Fe(II) Complexes Using Neural NetworksJin, Hongni / Merz, Kenneth M. et al. | 2024
- 2559
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Floquet Engineering of a Diatomic Molecule through a Bichromatic Radiation FieldBarriga, Edgar / Foa Torres, Luis E. F. / Cárdenas, Carlos et al. | 2024
- 2570
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Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman–Rubin Convergence DiagnosticsYu, Zhou / Batista, Enrique R. / Yang, Ping / Perez, Danny et al. | 2024
- 2582
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Why Do Empirical Valence Bond Simulations Yield Accurate Arrhenius Plots?Oanca, Gabriel / Åqvist, Johan et al. | 2024
- 2592
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Machine Learning Isotropic g Values of Radical PolymersDaniel, Davis Thomas / Mitra, Souvik / Eichel, Rüdiger-A. / Diddens, Diddo / Granwehr, Josef et al. | 2024
- 2605
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Structural Coarse-Graining via Multiobjective Optimization with Differentiable SimulationWu, Zhenghao / Zhou, Tianhang et al. | 2024
- 2618
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Switching Go̅‑Martini for Investigating Protein Conformational Transitions and Associated Protein–Lipid InteractionsYang, Song / Song, Chen et al. | 2024
- 2630
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Computational Mutagenesis of Antibody Fragments: Disentangling Side Chains from ΔΔG PredictionsTandiana, Rika / Barletta, German P. / Soler, Miguel Angel / Fortuna, Sara / Rocchia, Walter et al. | 2024
- 2643
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Comprehensive Analysis of Coupled Proline Cis–Trans States in Bradykinin Using ωBP-REMD SimulationsKienlein, Maximilian / Zacharias, Martin / Reif, Maria M. et al. | 2024
- 2655
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Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their AggregatesZhao, Dongbo / Zhao, Yilin / Xu, Enhua / Liu, Wenqi / Ayers, Paul W. / Liu, Shubin / Chen, Dahua et al. | 2024
- 2666
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Three-State Diffusion Model of DNA Glycosylase Translocation along Stretched DNA as Revealed by Free Energy Landscapes at the All-Atom LevelKim, Hyeonjun / Pak, Youngshang et al. | 2024
- 2676
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Comprehensive Comparison and Critical Assessment of RNA-Specific Force FieldsChoi, Taeyoung / Li, Zhengxin / Song, Ge / Chen, Hai-Feng et al. | 2024