Dicyanobenzene; Vibration; Solvation; Infrared Spectrum; Density Functional Theory - Articles

Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT (Articles)

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Computational Chemistry Vol.6 No.3，July 23, 2018

DOI: 10.4236/cc.2018.63004 1,256 Downloads 2,390 Views Citations
Accurate, First-Principle Study of Electronic and Related Properties of the Ground State of Li₂Se (Articles)

Abdoulaye Goita, Feng Gao, Ifeanyi H. Nwigboji, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.10 No.8，July 9, 2019

DOI: 10.4236/jmp.2019.108060 751 Downloads 1,394 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Imaginary Time Density Functional Calculation of Ground States of Atoms Using CWDVR Approach (Articles)

Naranchimeg Davgiikhorol, Munkhsaikhan Gonchigsuren, Khenmedekh Lochin, Sukh Ochir, Tsogbadrakh Namsrai

Journal of Modern Physics Vol.10 No.9，August 6, 2019

DOI: 10.4236/jmp.2019.109073 814 Downloads 1,650 Views Citations
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 821 Downloads 2,252 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 627 Downloads 1,581 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 561 Downloads 1,522 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 88 Downloads 386 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 119 Downloads 545 Views Citations
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 1,788 Downloads 2,998 Views Citations
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies (Articles)

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1，January 5, 2021

DOI: 10.4236/cc.2021.91003 525 Downloads 1,661 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 1,784 Downloads 4,049 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
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 8,172 Downloads 17,551 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 4,852 Downloads 8,106 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 5,784 Downloads 13,073 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 4,265 Downloads 7,035 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 5,158 Downloads 8,932 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Theoretical investigation of the dispersion interaction in argon dimer and trimer (Articles)

Abdullah H. Quasti, Walid I. Hassan

Journal of Biophysical Chemistry Vol.4 No.2，May 24, 2013

DOI: 10.4236/jbpc.2013.42013 4,618 Downloads 7,199 Views Citations
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study (Articles)

Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano

Modeling and Numerical Simulation of Material Science Vol.3 No.4，October 15, 2013

DOI: 10.4236/mnsms.2013.34021 5,777 Downloads 8,650 Views Citations
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12，December 18, 2013

DOI: 10.4236/health.2013.512273 4,056 Downloads 5,906 Views Citations
Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin-4-One Derivatives in 1 M H₃PO₄ (Articles)

Kalaiselvi Kathirvel, Brindha Thirumalairaj, Mallika Jaganathan

Open Journal of Metal Vol.4 No.4，October 30, 2014

DOI: 10.4236/ojmetal.2014.44009 4,333 Downloads 6,533 Views Citations

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