QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.
about
Prediction of Stereochemistry using Q2MM.Metal-organic and covalent organic frameworks as single-site catalysts.Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.Coarse graining of force fields for metal-organic frameworks.Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion.Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor.Force-Field Prediction of Materials Properties in Metal-Organic Frameworks.Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics.Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals.Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.A general intermolecular force field based on tight-binding quantum chemical calculations.A general forcefield for accurate phonon properties of metal-organic frameworks.Developing accurate molecular mechanics force fields for conjugated molecular systems.Recent advances in the computational chemistry of soft porous crystals.Mechanical energy storage performance of an aluminum fumarate metal-organic framework.On flexible force fields for metal-organic frameworks: Recent developments and future prospectsFine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
P2860
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P2860
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.
description
2015 nî lūn-bûn
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name
QuickFF: A program for a quick ...... ameworks from ab initio input.
@en
type
label
QuickFF: A program for a quick ...... ameworks from ab initio input.
@en
prefLabel
QuickFF: A program for a quick ...... ameworks from ab initio input.
@en
P2860
P50
P356
P1476
QuickFF: A program for a quick ...... rameworks from ab initio input
@en
P2093
Michel Waroquier
Steven Vandenbrande
P2860
P304
P356
10.1002/JCC.23877
P577
2015-03-05T00:00:00Z