Conceptual Density Functional Descriptors - Articles

2D-QSAR Study of a Series of Pyrazoline-Based Anti-Tubercular Agents Using Genetic Function Approximation (Articles)

Hemal M. Soni, Popatbhai K. Patel, Mahesh T. Chhabria, Dharmraj N. Rana, Bhushan M. Mahajan, Pathik S. Brahmkshatriya

Computational Chemistry Vol.3 No.4, October 30, 2015

DOI: 10.4236/cc.2015.34006 3,729 Downloads 5,235 Views Citations
Quantitative Structure Activity Relationship Analysis of Selected Chalcone Derivatives as Mycobacterium tuberculosis Inhibitors (Articles)

Alisi Ikechukwu Ogadimma, Uzairu Adamu

Open Access Library Journal Vol.3 No.3, March 14, 2016

DOI: 10.4236/oalib.1102432 1,403 Downloads 3,303 Views Citations
DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors (Articles)

Anil Kumar Soni, Pratibha Singh, Vishnu Kumar Sahu

Advances in Biological Chemistry Vol.10 No.1, February 6, 2020

DOI: 10.4236/abc.2020.101001 805 Downloads 2,167 Views Citations
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure (Articles)

Uttam Bhandari, Cheick Oumar Bamba, Yuriy Malozovsky, La Shounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.9, August 8, 2018

DOI: 10.4236/jmp.2018.99111 1,467 Downloads 3,390 Views Citations
DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study (Articles)

Nour Elyakine Amraoui, Dalila Hammoutène

Computational Chemistry Vol.12 No.4, October 31, 2024

DOI: 10.4236/cc.2024.124004 175 Downloads 1,010 Views Citations
Surface Photografting of Novel Sulfobetaine Copolymers on Silica (Articles)

Abhishek Kumar, Nazia Tarannum, Meenakshi Singh

Materials Sciences and Applications Vol.3 No.7, July 19, 2012

DOI: 10.4236/msa.2012.37066 5,151 Downloads 8,121 Views Citations
Investigation of electronic structure of Nd₂O₃: Experiment and theory (Articles)

Fareed Majeed Mohammad, Abdulhadi Mirdan Ghaleb, Sahariya Jagrati, Babu Lal Ahuja, Kailash Chandra Bhamu

Natural Science Vol.4 No.10, October 31, 2012

DOI: 10.4236/ns.2012.410106 4,268 Downloads 7,281 Views Citations
The Chiral Dirac-Hartree-Fock Approximation in QHD with Scalar Vertex Corrections (Articles)

Hiroshi Uechi

Open Access Library Journal Vol.5 No.7, July 24, 2018

DOI: 10.4236/oalib.1104739 529 Downloads 1,707 Views Citations
Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]^3- (M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad A. Matin, Md. Abdur Rahman

Advances in Chemical Engineering and Science Vol.9 No.4, October 9, 2019

DOI: 10.4236/aces.2019.94023 901 Downloads 2,902 Views Citations
Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations (Articles)

Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li

Computational Chemistry Vol.8 No.4, October 30, 2020

DOI: 10.4236/cc.2020.84005 688 Downloads 1,975 Views Citations
DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten (Articles)

Balqees Suliman Alshareef

Open Journal of Physical Chemistry Vol.10 No.4, November 6, 2020

DOI: 10.4236/ojpc.2020.104012 879 Downloads 2,754 Views Citations
Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study (Articles)

Diana Milena Uriza-Prias, Antonio Méndez-Blas, Juan Francisco Rivas-Silva

Open Journal of Physical Chemistry Vol.11 No.2, May 26, 2021

DOI: 10.4236/ojpc.2021.112005 583 Downloads 2,947 Views Citations
Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT (Articles)

Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu

Computational Chemistry Vol.9 No.3, July 14, 2021

DOI: 10.4236/cc.2021.93010 536 Downloads 2,447 Views Citations
A New Electronic Instrumentation Approach for the Acquisition of Microscopic Blood Smear Images for the Automatic Diagnosis of Anemia (Articles)

Jerome Nango Alico, Sié Ouattara, Alain Clement

Advances in Bioscience and Biotechnology Vol.11 No.6, June 3, 2020

DOI: 10.4236/abb.2020.116018 982 Downloads 3,150 Views Citations
Morphological characterization of indigenous and crossbred pigs in rural and peri-urban areas of southwestern Nigeria (Articles)

Adeniyi Charles Adeola, Saidu O. Oseni, Ofelia Galma Omitogun

Open Journal of Animal Sciences Vol.3 No.3, July 12, 2013

DOI: 10.4236/ojas.2013.33034 6,098 Downloads 9,484 Views Citations
Matching DSIFT Descriptors Extracted from CSLM Images (Articles)

Stefan G. Stanciu, Dinu Coltuc, Denis E. Tranca, George A. Stanciu

Engineering Vol.5 No.10B, October 31, 2013

DOI: 10.4236/eng.2013.510B042 3,403 Downloads 5,385 Views Citations
Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and Ab Initio HF/6-311++G Levels (Articles)

Ouanlo Ouattara, Nahossé Ziao

Computational Chemistry Vol.5 No.1, January 19, 2017

DOI: 10.4236/cc.2017.51004 2,152 Downloads 4,039 Views Citations
Morphological Characterization in Wild Species of Heliconias (Heliconia spp) in Mexico (Articles)

Carlos Hugo Avendaño-Arrazate, Jorge Alberto Arrazate-Argueta, Simitrio Ortíz-Curiel, Esaú Moreno-Pérez, Leobardo Iracheta-Donjuan, Delfino Reyes-López, Manuel Grajales-Solís, Misael Martínez-Bolaños, Moises Cortés-Cruz

American Journal of Plant Sciences Vol.8 No.6, May 15, 2017

DOI: 10.4236/ajps.2017.86080 3,981 Downloads 5,916 Views Citations
Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone (Articles)

Ouattara Mahama, Koné Aboudramane, Koné Soleymane, Collet Sylvain, Diomandé Sekou, Sissouma Drissa

Open Journal of Medicinal Chemistry Vol.10 No.3, August 17, 2020

DOI: 10.4236/ojmc.2020.103006 780 Downloads 2,687 Views Citations
Agromophological Characterisation of Amaranth Accessions from Malawi (Articles)

Mvuyeni Nyasulu, Abel Sefasi, Sibongile Chimzinga, Moses Maliro

American Journal of Plant Sciences Vol.12 No.10, October 20, 2021

DOI: 10.4236/ajps.2021.1210108 560 Downloads 2,571 Views Citations

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