Search Result "Mulliken charges."
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2293-2307
Author(s): Ting Fu,Zhong Jin,Zhilong Xiu,Guohui Li
An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study
Journal: Letters in Organic Chemistry
Volume: 15 Issue: 2 Year: 2018 Page: 99-110
Author(s): Taner Erdogan,Fatma Oguz Erdogan
Size Effects of Vacancy Formation and Oxygen Adsorption on Gas- Sensitive Tin Oxide Semiconductor: A First Principle Study
Journal: Current Nanoscience
Volume: 17 Issue: 2 Year: 2021 Page: 327-337
Author(s): Jianqiao Liu,Liting Wu,Fengjiao Gao,Wusong Hong,Guohua Jin,Zhaoxia Zhai
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):
The Quantum Chemical and QSAR Studies on Acinetobacter Baumannii Oxphos Inhibitors
Journal: Medicinal Chemistry
Volume: 14 Issue: 3 Year: 2018 Page: 253-268
Author(s): Hakan Sezgin Sayiner,Afaf A.S. Abdalrahm,Murat A. Basaran,Vasyl Kovalishyn,Fatma Kandemirli
Experimental and Theoretical Approach to Novel Polyfunctionalized Isoxazole
Journal: Current Organic Chemistry
Volume: 25 Issue: 7 Year: 2021 Page: 849-856
Author(s): Amal Al-Azmi,Mona A. Shalaby
Theoretical Study of 1,3-Dipolar Reactions of Myrcene and Trimethylsilylazide
Journal: Letters in Organic Chemistry
Volume: 14 Issue: 3 Year: 2017 Page: 159-171
Author(s): Sepehr Taban,Avat Arman Taherpour
Synthesis and Characterization of a Thienopyrazine-based Low Band-gap Poly(arylene ethynylene) and Photocell Studies of the Poly-yne/Perylene Dye Blend with Broad Photocurrent Spectrum
Journal: Current Organic Chemistry
Volume: 21 Issue: 19 Year: 2017 Page: 2017-2027
Author(s): Maharaja Jayapal,Ashanul Haque,Idris J. Al-Busaidi,Rayya Al-Balushi,Mohammed K. Al-Suti,Shahidul M. Islam,Muhammad S. Khan,Janke J. Dittmer
Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies
Journal: Current Molecular Medicine
Volume: 19 Issue: 6 Year: 2019 Page: 419-433
Author(s): Siyamak Shahab,Masoome Sheikhi,Liudmila Filippovich,Evgenij Dikusar,Anhelina Pazniak,Morteza Rouhani,Rakesh Kumar
Antitumor and Antioxidant Activities of the New Synthesized Azomethine Derivatives: Experimental and Theoretical Investigations
Journal: Letters in Organic Chemistry
Volume: 18 Issue: 1 Year: 2021 Page: 22-40
Author(s): Siyamak Shahab,Masoome Sheikhi,Liudmila Filippovich,Evgenij Dikusar,Radwan Alnajjar,Mikhail Atroshko,Marina Drachilovskaya