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Did you mean: keywords:("force field")
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Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs
Free accessChemRxiv | 2018|Keywords: force fields -
Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields
Free accessChemRxiv | 2021|Keywords: force-fields -
Vibrational Frequencies and Spectroscopic Constants for 1(sup 3)A' HNC and 1(sup 3)A' HOC+ from High-Accuracy Quartic Force Fields
NTRS | 2014|Keywords: Quartic Force Fields -
Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development
Free accessChemRxiv | 2019|Keywords: force fields -
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
Free accessChemRxiv | 2019|Keywords: polarizable force fields -
Excited Vibrational Level Rotational Constants for SiC2: A Sensitive Molecular Diagnostic for Astrophysical Conditions
NTRS | 2015|Keywords: Quartic force fields -
The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations
NTRS | 2012|Keywords: Quartic force fields -
Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Q2MM
Free accessChemRxiv | 2021|Keywords: transition state force fields -
Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models
Free accessChemRxiv | 2019|Keywords: force fields -
Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters
Free accessChemRxiv | 2020|Keywords: force fields -
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics
Free accessChemRxiv | 2019|Keywords: Force Fields -
Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites
Free accessChemRxiv | 2019|Keywords: Force Fields -
Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields
Free accessChemRxiv | 2019|Keywords: Force Fields -
Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*
Free accessChemRxiv | 2019|Keywords: Polarizable Force Fields -
Nonlinear Dynamics of non-Spherical Levitated Drops: An Experimental Study
NTRS | 1994|Keywords: force fields bubble droplets low gravity-based -
Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations
Free accessChemRxiv | 2018|Keywords: force fields -
Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation
Free accessChemRxiv | 2020|Keywords: force fields -
Optimization of a New Reactive Force Field for Silver - Based Materials
Free accessChemRxiv | 2020|Keywords: reactive force fields -
Automated Fitting of Transition State Force Fields for Biomolecular Simulations
Free accessChemRxiv | 2020|Keywords: transition state force fields
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