Calculation of total molecular electronic energies from Correlation Weighting of Local Graph Invariants

被引：0

作者：

Andrés Mercader

Eduardo A. Castro

Andrey A. Toropov

机构：

[1] CEQUINOR,

[2] Departamento de Química,undefined

[3] Facultad de Ciencias Exactas,undefined

[4] UNLP,undefined

[5] C.C. 962,undefined

[6] La Plata 1900,undefined

[7] Argentina e-mail: castro@dalton.quimica.unlp.edu.ar,undefined

[8] Vostok Innovation Company,undefined

[9] S. Azimstreet 4,undefined

[10] 700047 Taskent,undefined

[11] Uzbekistan,undefined

来源：

Molecular modeling annual | 2001年 / 7卷 / 1-3期

关键词：

Keywords. Electronic energy; Graph invariants; Theory QSAR/QSPR; Topological descriptors;

D O I：

10.1007/s008940100005

中图分类号：

学科分类号：

摘要：

Using Correlation Weighting of Local Graph Invariants is considered for molecular descriptors for computing total molecular electronic energies. Instead of using prescribed weights for paths and vertices, we have optimized such weights so that the standard error in the regression analysis is as small as possible. Results compare favorably with respect to the employment of other common topological descriptors.

引用

页码：1 / 5

页数：4

共 50 条

[21] QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
P.R. Duchowicz
E.A. Castro
A.A. Toropov
I.V. Nesterov
O.M. Nabiev
Molecular Diversity, 2004, 8 : 325 - 330
[22] Modeling of activity of monomers in radical copolymerization by optimization of correlation weights of local graph invariants
Toropov, AA
Kudyshkin, VO
Voropaeva, NL
Ruban, IN
Rashidova, SS
POLYMER SCIENCE SERIES B, 2001, 43 (3-4) : 116 - 119
[23] Exploring the accuracy of relative molecular energies with local correlation theory
Subotnik, Joseph E.
Head-Gordon, Martin
JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (29)
[24] Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights
Toropov, AA
Toropova, AP
Voropaeva, NL
Ruban, IN
Rashidova, SS
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 1999, 25 (09) : 618 - 623
[25] ESTIMATION OF MOLECULAR CORRELATION ENERGIES FROM SEMI-TRANSFERABLE ORBITAL CORRELATION ENERGIES
PAMUK, HO
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 : 1088 - 1093
[26] CALCULATION OF MOLECULAR GEOMETRIES AND ENERGIES BY A LOCAL DENSITY FUNCTIONAL-APPROACH
SEMINARIO, JM
CONCHA, MC
POLITZER, P
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 40 : 249 - 259
[27] SIMPLE RELATIONSHIP BETWEEN TOTAL MOLECULAR CORRELATION ENERGIES AND LMO SIZES
PETERSON, MR
POIRIER, RA
DAUDEL, R
CSIZMADIA, IG
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 19 (01) : 25 - 31
[28] CALCULATION OF ATOMIC AND MOLECULAR MOMENTUM EXPECTATION VALUES AND TOTAL ENERGIES FROM COMPTON-SCATTERING DATA
EPSTEIN, IR
PHYSICAL REVIEW A, 1973, 8 (01) : 160 - 168
[29] Electronic energies and molecular properties from systematic molecular fragmentation
Collins, Michael
Reid, David
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
[30] QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants.
Duchowicz, PR
Castro, EA
Toropov, AA
Nabiev, OM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U1023 - U1023

← 1 2 3 4 5 →