A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d(6) Fe(II) Complexes.
about
Fusing heterogeneous data for the calibration of molecular dynamics force fields using hierarchical Bayesian models.Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain.Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework.Efficient global optimization of reactive force-field parameters.Ligand strain and conformations in a family of Fe(II) spin crossover hexadentate complexes involving the 2-pyridylmethyl-amino moiety: DFT modelling.Global optimization of parameters in the reactive force field ReaxFF for SiOH.Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes.An efficient fluctuating charge model for transition metal complexes.Developing accurate molecular mechanics force fields for conjugated molecular systems.Spin states of (bio)inorganic systems: Successes and pitfallsNext generation interatomic potentials for condensed systemsTheoretical Prediction of Spin-Crossover at the Molecular Level
P2860
Q31152505-109119E7-7136-4E05-99E4-16532C66ED6DQ38681715-9FFC5CD3-8F9B-40AB-BFC5-F98C476C15CBQ39012026-A3D6F4A7-8ECD-4CFD-919C-BC8E347219E2Q43452076-36CC56D7-47B5-40B7-BB4E-AB258105661EQ43651936-9A377C0E-1AD6-4963-AEA1-661443B11004Q43690122-F2EE4E0B-20E2-4F2A-B7B7-9D612B185F13Q48049647-1EA874C0-46A3-41F9-BFA7-1EB43DD47607Q51597022-69CA04D6-F35F-4748-9DF6-0AD63030D78AQ51726585-0E1D4F02-8E53-40A3-B351-56DF2B30CD75Q56880596-6DB37113-FAD1-4C44-80EB-5746FD6C07BFQ58813775-8FA7A3AC-B441-405B-887A-2F2642427BA1Q58813779-B04431AA-42C0-46AF-A10C-F73052F23046
P2860
A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d(6) Fe(II) Complexes.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
A Multi-Objective Approach to ...... tics of d(6) Fe(II) Complexes.
@en
type
label
A Multi-Objective Approach to ...... tics of d(6) Fe(II) Complexes.
@en
prefLabel
A Multi-Objective Approach to ...... tics of d(6) Fe(II) Complexes.
@en
P356
P1476
A Multi-Objective Approach to ...... tics of d(6) Fe(II) Complexes.
@en
P2093
Christopher M Handley
Robert J Deeth
P304
P356
10.1021/CT200584A
P577
2011-12-14T00:00:00Z