DFT Natural Bond Orbitals - Articles - Scientific Research Publishing

NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H₂O or Alanine (Articles)

Atse Adepo Jacques, Kone Soleymane, Diomande Sékou, Et Bamba El-Hadji Sawaliho

Journal of Materials Science and Chemical Engineering Vol.10 No.10, October 31, 2022

DOI: 10.4236/msce.2022.1010006 285 Downloads 1,320 Views Citations
Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity (Articles)

Mukhtaar Qaaed S. Sultan, Mohamed Osman El-Faki, Inas Osman Khojali Mohammed

Computational Chemistry Vol.11 No.1, January 20, 2023

DOI: 10.4236/cc.2023.111002 175 Downloads 894 Views Citations
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties (Articles)

Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.13 No.3, September 13, 2023

DOI: 10.4236/cmb.2023.133003 271 Downloads 1,022 Views Citations
DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives (Articles)

Mohammad Ahad Hossain, Shahin Sultana, Mohammad Mazherul Islam, Sonia Akhter, Faria Nur, Fatima Majabin, Kantom Islam, Kazi Jawad Hossain, Yasuhiro Ozeki, Sarkar M. A. Kawsar

Computational Chemistry Vol.11 No.4, October 31, 2023

DOI: 10.4236/cc.2023.114006 386 Downloads 1,815 Views Citations
Structural, Electronic and Optical Properties of Sc_xAl_1-xN alloys within DFT Calculations (Articles)

Asma Said, Yasmina Oussaifi, Moncef Said

Journal of Applied Mathematics and Physics Vol.12 No.2, February 29, 2024

DOI: 10.4236/jamp.2024.122038 663 Downloads 1,586 Views Citations
First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material (Articles)

Abdullahi Alkali Dauda, Muhammad Yusuf Onimisi, Adeyemi Joshua Owolabi, Hammed Adeneyi Lawal, Hassan Muhammad Gambo, Bashir Mohammed Aliyu, Surajo Bala, Muhammad Lamido Madugu, Muhammad Abdurrahman Nainna, Johnson Akinade Bamikole

World Journal of Condensed Matter Physics Vol.14 No.2, May 28, 2024

DOI: 10.4236/wjcmp.2024.142004 207 Downloads 780 Views Citations
Geometry Optimization, Quantum Chemical Analysis, Visual Study of Weak Interactions, and the Antifungal Activity Studies of Some Metal (II) Complexes of 1,4-Benzodioxane-6-Carbaldehyde Thiosemicarbazone by Molecular Docking (Articles)

Roland B. Enongene, Gwendoline M. Toh-Boyo, Bridget N. Ndosiri, Emmanuel N. Nfor, Offiong E. Ofiong, Hitler Louis

Computational Chemistry Vol.13 No.4, August 29, 2025

DOI: 10.4236/cc.2025.134004 94 Downloads 488 Views Citations
First-Principles Study on the Electronic and Optical Properties of Al- and F-Doped ZnO (Articles)

Xiangjiang Xiao, Jinfu Wang, Decong Li, Kunyong Kang, Hanming Zhu

Journal of Materials Science and Chemical Engineering Vol.13 No.11, November 6, 2025

DOI: 10.4236/msce.2025.1311001 45 Downloads 328 Views Citations
First-Principles Study on the Electronic and Optical Properties of Al/F Co-Doped ZnO (Articles)

Xiangjiang Xiao, Jinfu Wang, Decong Li, Kunyong Kang, Hanming Zhu

Journal of Materials Science and Chemical Engineering Vol.13 No.12, December 18, 2025

DOI: 10.4236/msce.2025.1312004 37 Downloads 276 Views Citations
A Study of thermal decomposition in cellulose by molecular dynamics simulation (Articles)

Chao Liu, De-Zheng Jiang, Shun-An Wei, Jin-Bao Huang

Natural Science Vol.1 No.1, July 2, 2009

DOI: 10.4236/ns.2009.11008 7,758 Downloads 13,669 Views Citations
Pricing Callable Bonds Based on Monte Carlo Simulation Techniques (Articles)

Deng Ding, Qi Fu, Jacky So

Technology and Investment Vol.3 No.2, May 29, 2012

DOI: 10.4236/ti.2012.32015 10,306 Downloads 17,996 Views Citations
Equity Market or Bond Market—Which Matters the Most for Investment? Revisiting Tobin’s q Theory of Investment (Articles)

Willi Semmler, Lebogang Mateane

Technology and Investment Vol.3 No.4, November 27, 2012

DOI: 10.4236/ti.2012.34029 4,537 Downloads 7,905 Views Citations
Simulating Coupled Longitudinal, Pitch and Bounce Dynamics of Trucks with Flexible Frames (Articles)

D. Geoff Rideout

Modern Mechanical Engineering Vol.2 No.4, November 30, 2012

DOI: 10.4236/mme.2012.24023 8,571 Downloads 14,425 Views Citations
The Analysis of the Equilibrium Cluster Structure in Supercritical Carbon Dioxide (Articles)

Boris Sedunov

American Journal of Analytical Chemistry Vol.3 No.12A, December 31, 2012

DOI: 10.4236/ajac.2012.312A119 5,008 Downloads 7,696 Views Citations
This article belongs to the Special Issue on Supercritical Fluids: Supercritical Fluid Extraction (SFE) and Supercritical Fluid Chromatography (SFC)
Spectral Analysis and Crystal Structure of Spiro[2.2”] Acenaphthene-1”-One-Spiro[3.3’]-5’-(2,3-Dichlorophenyl Methylidene)-1’-Methylpiperidin-4’-One-4- (2,3-Dichlorophenyl) Octahydroindolizine (Articles)

Rakkappan Vishnu Priya, Janakiraman Suresh, Sathiyamoorthi Sivakumar, Raju Ranjith Kumar

Crystal Structure Theory and Applications Vol.1 No.3, December 31, 2012

DOI: 10.4236/csta.2012.13014 4,413 Downloads 7,893 Views Citations
Isotropic shear bond strength behavior of superficial bovine dentin: A pilot study (Articles)

Camila Sabatini, Sebastiano Andreana

Open Journal of Stomatology Vol.3 No.1, March 18, 2013

DOI: 10.4236/ojst.2013.31001 4,479 Downloads 6,988 Views Citations
Thermochemical Parameters of 3-Chloroaniline Complexes of Certain Bivalent Transition Metal Bromides (Articles)

Pedro Oliver Dunstan, Abdul Majeed Khan

Open Journal of Physical Chemistry Vol.3 No.4, November 13, 2013

DOI: 10.4236/ojpc.2013.34020 4,154 Downloads 7,040 Views Citations
Prediction Method of Protein Disulfide Bond Based on Pattern Selection (Articles)

Pengfei Sun, Yuanquan Cui, Tiankai Chen, Ying Zhao

Engineering Vol.5 No.10B, December 17, 2013

DOI: 10.4236/eng.2013.510B083 4,264 Downloads 5,733 Views Citations
Equilibrium Thermal Physics of Noble Gases (Articles)

Boris Sedunov

Journal of Modern Physics Vol.4 No.12B, December 31, 2013

DOI: 10.4236/jmp.2013.412B002 4,804 Downloads 6,925 Views Citations
This article belongs to the Special Issue on Thermal Physics
Research on the Announcement Effects of the Convertible Bonds in the A-Share Market of China (Articles)

Baoqian Wang, Jing Miao, Fengxian Wang

Modern Economy Vol.5 No.4, April 15, 2014

DOI: 10.4236/me.2014.54033 5,138 Downloads 7,224 Views Citations

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