Commonality between Density Functional Descriptors and Proton Affinity - Articles

Computational Analysis of a Series of Chlorinated Chalcone Derivatives (Articles)

Bradley O. Ashburn

Computational Chemistry Vol.7 No.4, October 16, 2019

DOI: 10.4236/cc.2019.74008 1,030 Downloads 3,033 Views Citations
Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations (Articles)

Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey

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

DOI: 10.4236/ojpc.2020.103008 849 Downloads 2,289 Views Citations
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores (Articles)

Regina Westphal, Jorge Welton de Souza Pina, Juliana Panceri Franco, Josimar Ribeiro, Maicon Delarmelina, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Sandro José Greco

Advances in Chemical Engineering and Science Vol.10 No.4, September 22, 2020

DOI: 10.4236/aces.2020.104024 888 Downloads 2,850 Views Citations
Hydrogen Adsorption Mechanism of SiC Nanocones (Articles)

M. A. Al-Khateeb, A. A. El-Barbary

Graphene Vol.9 No.1, January 31, 2020

DOI: 10.4236/graphene.2020.91001 795 Downloads 2,131 Views Citations
Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr₃ Perovskite (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Md. Alamin Sarker, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.6, June 28, 2024

DOI: 10.4236/msa.2024.156010 155 Downloads 872 Views Citations
First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications (Articles)

Saadi Berri, Nadir Bouarissa

Optics and Photonics Journal Vol.14 No.1, January 31, 2024

DOI: 10.4236/opj.2024.141001 248 Downloads 1,216 Views Citations
First-Principles Investigation of Substitutional Boron and Phosphorus Doping in Crystalline Silicon (Articles)

Tresor Balembo Matindi, Renedi Ruharura Mapendo, Aurelia Muninga Mujinga, Christ Mwana Kabamba

Journal of Materials Science and Chemical Engineering Vol.14 No.3, March 10, 2026

DOI: 10.4236/msce.2026.143003 84 Downloads 431 Views Citations
Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis (Articles)

Anthony D. Ryan, Andres Gama, Frank Felerski, William D. Parker

Journal of Applied Mathematics and Physics Vol.10 No.11, November 29, 2022

DOI: 10.4236/jamp.2022.1011225 330 Downloads 1,561 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9, September 29, 2016

DOI: 10.4236/msa.2016.79047 1,976 Downloads 4,756 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,064 Downloads 3,802 Views Citations
Mass of the Universe from Quarks: A Plausible Solution to the Cosmological Constant Problem (Articles)

Kevin Oramah

Journal of Modern Physics Vol.14 No.12, November 29, 2023

DOI: 10.4236/jmp.2023.1412098 251 Downloads 1,011 Views Citations
Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives (Articles)

Affoué Lucie Bédé, Amon Benjamine Assoma, Kicho Denis Yapo, Mamadou Guy-Richard Koné, Soleymane Koné, Mawa Koné, Boka Robert N’Guessan, El-Hadji Sawaliho Bamba

Computational Chemistry Vol.6 No.3, July 25, 2018

DOI: 10.4236/cc.2018.63005 1,719 Downloads 4,792 Views Citations
Dark Matter Creation and Anti-Gravity Acceleration of the Expanding Universe (Articles)

F. C. Hoh

Journal of Modern Physics Vol.12 No.3, February 9, 2021

DOI: 10.4236/jmp.2021.123013 759 Downloads 2,616 Views Citations
This article belongs to the Special Issue on Dark Matter and Dark Energy
Genetic Divergence in Mango and Obtaining Minimum Efficient Descriptors (Articles)

Sandra da Costa Preisigke, Adryellison Lemes de Campos, Nadsley Seraglio Souza, Leonarda Grillo Neves, Marco Antonio Aparecido Barelli, Petterson Baptista da Luz, Kelly Lana Araújo, Severino de Paiva Sobrinho

American Journal of Plant Sciences Vol.4 No.12, December 4, 2013

DOI: 10.4236/ajps.2013.412287 4,457 Downloads 6,295 Views Citations
On the SDD and ISDD Indices (Articles)

José Luis Palacios

Open Journal of Applied Sciences Vol.14 No.2, February 29, 2024

DOI: 10.4236/ojapps.2024.142033 192 Downloads 1,347 Views Citations
Structural and Electronic Properties of Bixo₃ (X = Mn, Fe, Cr) (Articles)

Djillali Bensaid, Nour-Eddine Benkhettou, Ali Kourdassi

Journal of Modern Physics Vol.2 No.7, July 11, 2011

DOI: 10.4236/jmp.2011.27075 8,410 Downloads 18,218 Views Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1, March 28, 2012

DOI: 10.4236/ojss.2012.21009 5,140 Downloads 8,786 Views Citations
A First Principles Investigation of the Mechanical Properties of g-TlN (Articles)

Qing Peng, Chao Liang, Wei Ji, Suvranu De

Modeling and Numerical Simulation of Material Science Vol.2 No.4, October 22, 2012

DOI: 10.4236/mnsms.2012.24009 6,085 Downloads 13,904 Views Citations
Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study (Articles)

Remi Geiger, Sabine H. L. Klapp

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A056 4,419 Downloads 7,675 Views Citations
This article belongs to the Special Issue on Density Functional Theory
DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical (Articles)

Eisuke Shimizu, Ryota Hoshino, Kazuya Nomura, Victor I. Danilov, Noriyuki Kurita

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A062 5,368 Downloads 9,542 Views Citations
This article belongs to the Special Issue on Density Functional Theory

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