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CNKI期刊论文0611(4)
知网期刊论文(569)
在“
SpringerLink电子期刊
”中,
命中:
112
条,耗时:0.1119453 秒
在所有数据库中总计命中:
1,224
条
1.
Substituent effect on the hydrolysis of chlorosilanes: quantum chemical and
QSPR
study
作者:
Gergő Szabó
;
László Nyulászi
关键词:
Chlorosilanes
;
Hydrolysis
;
Substituent effect
;
DFT calculations
;
QSPR
刊名:Structural Chemistry
出版年:2017
2.
Estimation of melting points of large set of persistent organic pollutants utilizing
QSPR
approach
作者:
Marquita Watkins
;
Natalia Sizochenko
;
Bakhtiyor Rasulev…
关键词:
Melting point
;
POPs
;
Organic pollutants
;
Partial least squares
;
QSPR
;
Random forest
刊名:Journal of Molecular Modeling
出版年:2016
3.
A
study
on the centroid vector of a polyhedron
作者:
Ramon Carbó-Dorca
关键词:
Polyhedra in vector spaces
;
Centroid vectors
;
Origin shifts
;
Gram matrix
;
Variance index
;
QSPR
;
Quantum similarity
;
Molecular spaces
刊名:Journal of Mathematical Chemistry
出版年:2016
4.
QSPR
/QSAR solely based on molecular surface electrostatic potentials for benzenoid hydrocarbons
作者:
Raouf Ghavami
;
Bakhtyar Sepehri
关键词:
Benzenoid hydrocarbons
;
QSPR
;
QSAR
;
Molecular surface electrostatic potentials
;
GIPF approach
;
Local ionization energy
刊名:Journal of the Iranian Chemical Society
出版年:2016
5.
QSPR
-Perturbation Models for the Prediction of B-Epitopes from Immune Epitope Database: A Potentially Valuable Route for Predicting
“
In Silico” New Optimal Peptide Sequences and/or Boundary Conditions for Vaccine Development
作者:
Severo Vázquez-Prieto
;
Esperanza Paniagua…
关键词:
Epitopes
;
Vaccine design
;
Perturbation theory
;
QSAR/
QSPR
models
;
Markov chains
刊名:International Journal of Peptide Research and Therapeutics
出版年:2016
6.
Combination of the Double Log–Log Model with Abraham Solvation Parameters to Predict Solubility of Drugs in Ethanol + Water Mixtures
作者:
Mohammad Barzegar-Jalali
;
Ali Shayanfar
;
Shadi Yaqoubi…
关键词:
Solubility
;
Cosolvency
;
Double log–log model
;
Abraham solvation parameters
;
QSPR
刊名:Journal of Solution Chemistry
出版年:2016
7.
Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and
QSPR
applications
作者:
Néstor Cubillán
;
Yovani Marrero-Ponce…
关键词:
TOMOCOMD
;
CARDD
;
3D
;
linear index
;
Variability analysis
;
QSPR
study
刊名:Journal of Mathematical Chemistry
出版年:2015
8.
Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives
作者:
Rogério V. A. Júnior
;
Gustavo L. C. Moura…
关键词:
Phthalimide
;
Hydrogen bonds
;
QSPR
;
Carboxylic acids
;
Gibbs free energy
刊名:Journal of Molecular Modeling
出版年:2016
9.
Toward a unifying strategy for the structure-based prediction of toxicological endpoints
作者:
Pau Carrió
;
Ferran Sanz
;
Manuel Pastor
关键词:
In silico toxicity prediction
;
QSAR
;
QSPR
;
Read across
;
Chemical domain
刊名:Archives of Toxicology
出版年:2016
10.
Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity
作者:
Oleg V. Tinkov
;
Luidmila N. Ognichenko
;
Victor E. Kuz’min…
关键词:
Nitroaromatic xenobiotics
;
Acute toxicity
;
SiRMS
;
Virtual screening
刊名:Structural Chemistry
出版年:2016
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