Molecular tailoring approach: a route for ab initio treatment of large clusters.
about
Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase.Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost.Many-body expansion of the Fock matrix in the fragment molecular orbital method.Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs.Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations.Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO2 )13.A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters.Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level.A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.
P2860
Q40322069-C563606A-0330-4336-A80A-CEBCAA993453Q46683430-19305320-A56E-47B0-A859-C9F634F3BAB9Q47795083-425B40BD-0D6A-43AE-B600-F02A695540AEQ47816075-D0D45E6B-AEED-4AFE-A6D9-B30EA6429F21Q47954903-1535CF47-0AED-40D8-8D19-7552AA44DDA1Q48050786-0A158494-9D0D-448D-B724-6E30E524CBFAQ48063155-216A5BBD-FEB2-432D-9F20-447D38207719Q50802454-4179ADF1-DA8D-4557-A048-F56B7DAF2542Q50979435-495998C7-0CAB-4399-8689-E708176655BEQ54993477-BEDB2C2B-3D1C-4687-A89C-C38AAA4A2499
P2860
Molecular tailoring approach: a route for ab initio treatment of large clusters.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年学术文章
@wuu
2014年学术文章
@zh
2014年学术文章
@zh-cn
2014年学术文章
@zh-hans
2014年学术文章
@zh-my
2014年学术文章
@zh-sg
2014年學術文章
@yue
2014年學術文章
@zh-hant
name
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@en
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@nl
type
label
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@en
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@nl
prefLabel
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@en
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@nl
P356
P1476
Molecular tailoring approach: a route for ab initio treatment of large clusters.
@en
P2093
Nityananda Sahu
Shridhar R Gadre
P304
P356
10.1021/AR500079B
P407
P577
2014-05-05T00:00:00Z