Search Result "quantum chemical parameters"


Review Article

Quantum Mechanical (QM) Calculations Applied to ADMET Drug Prediction: A Review

Journal: Current Drug Metabolism
Volume: 18 Issue: 6 Year: 2017 Page: 511-526
Author(s): E. F. Silva-Júnior,T. M. Aquino,J. X. Araújo-Júnior

Research Article

Conceptual Density Functional Theoretical Investigation of the Corrosion Inhibition Efficiencies of Some Molecules Containing Mercapto (-SH) Group

Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 147-153
Author(s): Savas Kaya,Burak Tüzün,Cemal Kaya

Research Article

Dipole Moment and Polarizability of Impurity Doped GaAs Quantum Dots: Role of Noise

Journal: Recent Advances in Communications and Networking Technology
Volume: 6 Issue: 2 Year: 2017 Page: 93-103
Author(s): Manas Ghosh,Anuja Ghosh

Information-Theoretic Representation of the Chemical Space of Many Electron Systems

Ebook: Frontiers in Computational Chemistry

Volume: 3 Year: 2017
Author(s): R.O. Esquivel,S. López-Rosa,M. Molina-Espíritu,C. Soriano-Correa,J.C. Angulo,J.S. Dehesa
Doi: 10.2174/9781681081670117030007
Review Article

Applying Semi-Empirical Quantum Harmonic Calculations for Studying the Atomic Kinetic Energies in Hydrogen Bonded Systems

Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 3-22
Author(s): Y. Finkelstein,R. Moreh

Research Article

Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR

Journal: Current Drug Discovery Technologies
Volume: 14 Issue: 3 Year: 2017 Page: 181-205
Author(s): Andrey V. Potemkin,Maria A. Grishina,Vladimir A. Potemkin

The Fundamentals of Molecular Simulations

Ebook: A Journey Through Water: A Scientific Exploration of The Most Anomalous Liquid on Earth

Volume: 1 Year: 2017
Author(s): Jestin Baby Mandumpal
Doi: 10.2174/9781681084237117010006

Changes of Entropy: The Fundamental Equation and the Chemical Potential

Ebook: An Account of Thermodynamic Entropy

Volume: 1 Year: 2017
Author(s): Alberto Gianinetti
Doi: 10.2174/9781681083933117010017
Research Article

Increasing the Selectivity of Synthesis Stages for Linear Alkyl Benzenes

Journal: Current Organic Synthesis
Volume: 14 Issue: 3 Year: 2017 Page: 342-352
Author(s): Emiliya D. Ivanchina,Elena N. Ivashkina,Evgeniya V. Frantsina,Irena O. Dolganova,Stanislav Y. Ivanov

Dyes and Fluorochromes

Ebook: Fluorescence Microscopy in Life Sciences

Volume: 1 Year: 2017
Author(s): Juan Carlos Stockert,Alfonso Blazquez-Castro
Doi: 10.2174/9781681085180117010007

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