Time Dependent Density Functional Theory - Articles

A Density Functional Theory (DFT) Investigation on the Structure and Spectroscopic Behavior of 2-Aminoterephthalic Acid and Its Sodium Salts (Articles)

Mohammad A. Matin, Samiran Bhattacharjee, Md. Aftab Ali Shaikh, Tapas Debnath, Mohammed Abdul Aziz

Green and Sustainable Chemistry Vol.10 No.2，March 11, 2020

DOI: 10.4236/gsc.2020.102004 947 Downloads 2,343 Views Citations
Ab-Initio Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe) (Articles)

Blaise Awola Ayirizia, Yuriy Malozovsky, Lashounda Franklin, Uttam Bhandari, Diola Bagayoko

Materials Sciences and Applications Vol.11 No.7，June 30, 2020

DOI: 10.4236/msa.2020.117027 683 Downloads 1,732 Views Citations
Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb) (Articles)

Yacouba Issa Diakite, Yuriy Malozovsky, Cheick Oumar Bamba, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.13 No.4，April 19, 2022

DOI: 10.4236/jmp.2022.134029 256 Downloads 1,023 Views Citations
This article belongs to the Special Issue on Semiconductor Physics
Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes (Articles)

Islam M. I. Moustafa, Naglaa M. Mohamed, Sahar M. Ibrahim

Open Journal of Inorganic Chemistry Vol.12 No.3，July 29, 2022

DOI: 10.4236/ojic.2022.123003 248 Downloads 1,141 Views Citations
Combining Experimental and Quantum Chemical Study of 2-(5-Nitro-1,3-Dihydro Benzimidazol-2-Ylidene)-3-Oxo-3-(2-Oxo-2H-Chromen-3-yl) Propanenitrile as Copper Corrosion Inhibitor in Nitric Acid Solution (Articles)

Mougo André Tigori, Aboudramane Koné, Bamba Souleymane, Doumadé Zon, Drissa Sissouma, Paulin Marius Niamien

Open Journal of Physical Chemistry Vol.12 No.4，November 29, 2022

DOI: 10.4236/ojpc.2022.124004 158 Downloads 828 Views Citations
Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach (Articles)

Laurent Gael Eyia Andiga, Boris Davy Bekono, Désiré Mama Bikele, Pie Pascal Onguéné Amoa, Luc Calvin Owono Owono, Luc Léonard Mbaze Meva’a

Computational Molecular Bioscience Vol.14 No.2，May 7, 2024

DOI: 10.4236/cmb.2024.142003 116 Downloads 427 Views Citations
Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT) (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Sayedul Hasan, Shariful Islam, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.9，September 11, 2024

DOI: 10.4236/msa.2024.159021 81 Downloads 511 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 65 Downloads 368 Views Citations
Momentum Eigensolutions of Feinberg-Horodecki Equation with Time-Dependent Screened Kratzer-Hellmann Potential (Articles)

Mahmoud Farout, Sameer M. Ikhdair

Journal of Applied Mathematics and Physics Vol.8 No.7，July 8, 2020

DOI: 10.4236/jamp.2020.87091 313 Downloads 920 Views Citations
This article belongs to the Special Issue on Numerical Simulation and Its Applications
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 4,876 Downloads 7,481 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 4,082 Downloads 6,726 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 451 Downloads 1,236 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 489 Downloads 1,420 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 672 Downloads 2,049 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 353 Downloads 1,734 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 1,326 Downloads 2,771 Views Citations
Conditional Law of the Hitting Time for a Lévy Process in Incomplete Observation (Articles)

Waly Ngom

Journal of Mathematical Finance Vol.5 No.5，November 30, 2015

DOI: 10.4236/jmf.2015.55041 3,793 Downloads 4,887 Views Citations
This article belongs to the Special Issue on Density Estimation in Finance
The Effective Chiral Model of Quantum Hadrodynamics Applied to Nuclear Matter and Neutron Stars (Articles)

Hiroshi Uechi

Journal of Applied Mathematics and Physics Vol.3 No.2，January 30, 2015

DOI: 10.4236/jamp.2015.32017 4,828 Downloads 5,694 Views Citations
Single Machine Scheduling with Time-Dependent Learning Effect and Non-Linear Past-Sequence-Dependent Setup Times (Articles)

Yuling Yeh, Chinyao Low, Wen-Yi Lin

Journal of Applied Mathematics and Physics Vol.3 No.1，January 28, 2015

DOI: 10.4236/jamp.2015.31002 3,838 Downloads 4,668 Views Citations
Exact Quantized Momentum Eigenvalues and Eigenstates of a General Potential Model (Articles)

Mahmoud Farout, Ahmed Bassalat, Sameer M. Ikhdair

Journal of Applied Mathematics and Physics Vol.8 No.7，July 31, 2020

DOI: 10.4236/jamp.2020.87109 453 Downloads 1,199 Views Citations
This article belongs to the Special Issue on Equations of Mathematical Physics

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