Search Result "Hartree-Fock (HF)"

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

Computational and Experimental Investigations of 7-(4-nitrophenyl)benzo[6,7]chromeno[3,2-e]pyrido[1,2-a]pyrimidin-6(7h)-one

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 9 Year: 2022 Page: 784-794
Author(s):

Synthesis and Reactions of β-Oxophosphoranes / Ylides Containing a Cyclic or Acyclic P-Moiety

Journal: Current Organic Chemistry
Volume: 8 Issue: 1 Year: 2004 Page: 1245-1261
Author(s): Gyorgy Keglevich, Henrietta Forintos, Tamas Kortvelyesi

Research Article

QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 1 Year: 2020 Page: 6-16
Author(s): Daryoush Joudaki,Fatemeh Shafiei

QSAR Study and Design of Novel Organoselenium and α-Tocopherol Derivatives with Enhanced Chemotherapeutic Activity

Journal: Letters in Drug Design & Discovery
Volume: 6 Issue: 3 Year: 2009 Page: 228-235
Author(s): Katarina Nikolic, Danica Agbaba

Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design

Ebook: New Developments in Medicinal Chemistry
Volume: 1 Year: 2010
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/978160805127411001010001

An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells

Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 223-252
Author(s): Jose G. S. Canchaya, Nelson C. Furtado, Carlton A. Taft

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

A Computational Study of Euglobal G1 - An Acylphloroglucinol with Anticancer Activity

Journal: Current Bioactive Compounds
Volume: 10 Issue: 3 Year: 2014 Page: 163-180
Author(s): Liliana Mammino

Regio- and Diastereoselective Nitroso Diels-Alder Cycloaddition Reactions of 3-dienyl-2-azetidinones with Nitrosoarenes

Journal: Letters in Organic Chemistry
Volume: 9 Issue: 6 Year: 2012 Page: 411-421
Author(s): Amit Anand,Gaurav Bhargava,Pardeep Singh,Saloni Mehra,Vipan Kumar,Mohinder P. Mahajan,Parvesh Singh,Krishna Bisetty

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