DFT Studies - Articles - Scientific Research Publishing

Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand (Articles)

Divine Mbom Yufanyi, Hubert Jean Nono, Amah Colette Benedicta Yuoh, Che Dieudonne Tabong, Wirsiy Judith, Agwara Moise Ondoh

Open Journal of Inorganic Chemistry Vol.11 No.3, July 8, 2021

DOI: 10.4236/ojic.2021.113005 517 Downloads 1,972 Views Citations
Comparative Studies of Some Novel Cu(II) Polymeric Complexes Derived from Cyanoacetylhydrazine (CAH; L). The Role of Solvents Used on the Structure and Geometry of the Isolated Cu²⁺ Complexes (Articles)

Mohsen M. Mostafa

Open Journal of Inorganic Chemistry Vol.11 No.4, October 20, 2021

DOI: 10.4236/ojic.2021.114008 391 Downloads 1,310 Views Citations
Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound (Articles)

Shahriar Ghamami, Amir Lashgari

Open Access Library Journal Vol.1 No.3, June 3, 2014

DOI: 10.4236/oalib.1100422 1,229 Downloads 2,018 Views Citations
Synthesis, Structural Characterization and DFT Studies of Silver(I) Complex Salt of Bis(4,5-dihydro-1H-benzo[g]indazole) (Articles)

Tanyi Rogers Fomuta, Golngar Djimassingar, Jean Ngoune, Nana Odette Ngnabeuye, Jean Jacques Anguile, Justin Nenwa

Crystal Structure Theory and Applications Vol.6 No.2, May 28, 2017

DOI: 10.4236/csta.2017.62002 1,411 Downloads 2,769 Views Citations
Synthesis, Characterization and DFT Studies of Two Zinc(II) Complexes Based on 2-Isopropylimidazole (Articles)

Jean Jacques Anguile, Odette Nana Ngnabeuye, Ndosiri Ndoye Bridget, Tanyi Rogers Fomuta, Alvine Loris Djoumbissie, Alain Charly Kuate Tagne, Jean Ngoune

Open Journal of Inorganic Chemistry Vol.8 No.4, October 30, 2018

DOI: 10.4236/ojic.2018.84009 1,126 Downloads 2,853 Views Citations
Designing Sensors Using Nano-Junctions (Articles)

Vijay K. Lamba, O. P. Garg

Journal of Applied Mathematics and Physics Vol.4 No.12, December 29, 2016

DOI: 10.4236/jamp.2016.412217 1,161 Downloads 1,934 Views Citations
Structural and Spectral (IR, NMR and UV/Visible) Properties of Newly Designed Boronic Acid Derivatives Containing DO3A Sensitive to Uranyl Ion: A DFT and TD-DFT Study (Articles)

Kübra Sarikavak, Fatma Sevin

Computational Chemistry Vol.5 No.4, October 16, 2017

DOI: 10.4236/cc.2017.54012 1,467 Downloads 3,093 Views Citations
Quantum Chemical Studies of Some Hydrazone Derivatives (Articles)

Mahougbe T. A. Kpota Houngue, Maurice N’bouke, Bardieu Atchade, Rodrigue Chabi Doco, Urbain A. Kuevi, Gaston A. Kpotin, Salomé D. S. Kpoviessi, Yacole G. S. Atohoun, Michael Badawi, Jean-Baptiste Mensah

Computational Chemistry Vol.6 No.1, February 28, 2018

DOI: 10.4236/cc.2018.61001 1,063 Downloads 2,558 Views Citations
Theoretical Study of Dibenzothiophene Based Electron Transport Materials (Articles)

Asanga B. Padmaperuma

Advances in Materials Physics and Chemistry Vol.2 No.4, December 31, 2012

DOI: 10.4236/ampc.2012.24033 6,296 Downloads 9,408 Views Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses (Articles)

Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre

Computational Chemistry Vol.3 No.3, October 28, 2015

DOI: 10.4236/cc.2015.33005 4,504 Downloads 7,178 Views Citations
Molecular Docking and Conceptual DFT-Based Study of Some Potential SARS-CoV-2 Inhibitors (Articles)

Norma Flores-Holguín, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.10 No.4, December 31, 2020

DOI: 10.4236/cmb.2020.104008 769 Downloads 2,220 Views Citations
Structural and Electronic Properties of Impurities on Boron Nitride Nanotube (Articles)

Gabrielle P. Soares, Silvete Guerini

Journal of Modern Physics Vol.2 No.8, August 12, 2011

DOI: 10.4236/jmp.2011.28102 7,877 Downloads 14,707 Views Citations
Ab-Initio Structural Study of SrMoO₃ Perovskite (Articles)

Avinash Daga, Smita Sharma

Journal of Modern Physics Vol.3 No.12, December 21, 2012

DOI: 10.4236/jmp.2012.312238 4,718 Downloads 7,428 Views Citations
Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis (Articles)

A. A. EL-Barbary, Kh. M. Eid, M. A. Kamel, H. M. Osman, G. H. G. H. Ismail

Journal of Surface Engineered Materials and Advanced Technology Vol.4 No.2, April 18, 2014

DOI: 10.4236/jsemat.2014.42010 6,013 Downloads 8,058 Views Citations
On DFT Molecular Simulation for Non-Adaptive Kernel Approximation (Articles)

Maharavo Randrianarivony

Advances in Materials Physics and Chemistry Vol.4 No.6, June 18, 2014

DOI: 10.4236/ampc.2014.46013 2,508 Downloads 3,693 Views Citations
Erratum to “On DFT Molecular Simulation for Non-Adaptive Kernel Approximation” [Advances in Materials Physics and Chemistry Vol. 4 No. 6 (June 2014) 105-115] (Articles)

Maharavo Randrianarivony

Advances in Materials Physics and Chemistry Vol.5 No.3, March 6, 2015

DOI: 10.4236/ampc.2015.53012 1,970 Downloads 3,228 Views Citations
Adsorption of CO, CO₂, NO and NO₂ on Boron Nitride Nanotubes: DFT Study (Articles)

A. A. El-Barbary, Kh. M. Eid, M. A. Kamel, H. O. Taha, G. H. Ismail

Journal of Surface Engineered Materials and Advanced Technology Vol.5 No.3, July 8, 2015

DOI: 10.4236/jsemat.2015.53017 5,001 Downloads 6,810 Views Citations
A Generation Method of Dithering Signal Based on DFT (Articles)

Changqing Ye, Xingzhong Xiong

International Journal of Communications, Network and System Sciences Vol.10 No.8B, August 14, 2017

DOI: 10.4236/ijcns.2017.108B032 1,123 Downloads 3,029 Views Citations
Thermal Decomposition of Diphenyl Tetroxane in Chlorobenzene Solution (Articles)

Alexander G. Bordon, Andrea N. Pila, Mariela I. Profeta, María J. Jorge, Lilian C. Jorge, Jorge M. Romero, Nelly L. Jorge

International Journal of Organic Chemistry Vol.9 No.1, January 14, 2019

DOI: 10.4236/ijoc.2019.91001 959 Downloads 2,279 Views Citations
Challenges to the Undertaking and Growth of Security and Strategic Studies in Africa (Articles)

Katongole Badhul, Solomom Muchwa Asiimwe, John Paul Kasujja

Open Journal of Social Sciences Vol.13 No.7, July 11, 2025

DOI: 10.4236/jss.2025.137002 78 Downloads 493 Views Citations

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