Vibrational modes in partially optimized molecular systems.
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Predicting large-scale conformational changes in proteins using energy-weighted normal modes.Comparative study of various normal mode analysis techniques based on partial Hessians.Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulationsAmphiphilic adsorption of human islet amyloid polypeptide aggregates to lipid/aqueous interfaces.Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining.Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment.A journey inside the U28 nanocapsule.Metal-organic and covalent organic frameworks as single-site catalysts.Long Timestep Molecular Dynamics on the Graphical Processing UnitQuasi-Newton parallel geometry optimization methods.Vibrational intensities in the mobile block Hessian approximation.M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations.Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34.Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion.Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach.Entropy-driven chemisorption of NO(x) on phosphotungstic acid.FALCON: A method for flexible adaptation of local coordinates of nuclei.Virtual interface substructure synthesis method for normal mode analysis of super-large molecular complexes at atomic resolution.Analytic second derivatives of the energy in the fragment molecular orbital method.Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.Localizing normal modes in large molecules.Brønsted/Lewis acid sites synergistically promote the initial C-C bond formation in the MTO reactionPredicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methodsEntropy-Driven Chemisorption of NOxon Phosphotungstic Acid
P2860
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P2860
Vibrational modes in partially optimized molecular systems.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Vibrational modes in partially optimized molecular systems.
@en
Vibrational modes in partially optimized molecular systems.
@nl
type
label
Vibrational modes in partially optimized molecular systems.
@en
Vibrational modes in partially optimized molecular systems.
@nl
prefLabel
Vibrational modes in partially optimized molecular systems.
@en
Vibrational modes in partially optimized molecular systems.
@nl
P2093
P2860
P356
P1476
Vibrational modes in partially optimized molecular systems.
@en
P2093
Van Neck D
Van Speybroeck V
Waroquier M
P2860
P304
P356
10.1063/1.2737444
P407
P577
2007-06-01T00:00:00Z