On the applicability of fragmentation methods to conjugated pi systems within density functional framework.

On the applicability of fragmentation methods to conjugated pi systems within density functional framework.

Item
http://www.wikidata.org/entity/Q51613508
Exploring chemistry with the fragment molecular orbital method.Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method.Ab initio investigation of benzene clusters: molecular tailoring approach.The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications.N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters.A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters.Understanding the many-body expansion for large systems. I. Precision considerations.Appraisal of molecular tailoring approach for large clusters.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.Fully analytic energy gradient in the fragment molecular orbital method.Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
P2860

On the applicability of fragmentation methods to conjugated pi systems within density functional framework.

Item
http://www.wikidata.org/entity/Q51613508
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh-hant
name
On the applicability of fragme ...... density functional framework.
@en
On the applicability of fragme ...... density functional framework.
@nl
type
label
On the applicability of fragme ...... density functional framework.
@en
On the applicability of fragme ...... density functional framework.
@nl
prefLabel
On the applicability of fragme ...... density functional framework.
@en
On the applicability of fragme ...... density functional framework.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P356
P1433
P1476
On the applicability of fragme ...... density functional framework.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698