MP2 and DFT - Articles - Scientific Research Publishing

Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide (Articles)

Rezika Larabi, Yamina Belmiloud, Meziane Brahimi

Open Journal of Physical Chemistry Vol.1 No.2，August 25, 2011

DOI: 10.4236/ojpc.2011.12006 3,931 Downloads 9,138 Views Citations
Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes (Articles)

Shruti Sharma, Mrinal J Bezbaruah, Ibrahim Ali, Mahasweta Choudhury, Bipul Bezbaruah

Computational Chemistry Vol.6 No.2，April 30, 2018

DOI: 10.4236/cc.2018.62002 1,203 Downloads 3,571 Views Citations
Quantum Mechanical Calculations of High-T_c Fe-Superconductors (Articles)

Ronald Columbié-Leyva, Ulises Miranda, Alberto López-Vivas, Jacques Soullard, Ilya G. Kaplan

Journal of Quantum Information Science Vol.11 No.2，June 25, 2021

DOI: 10.4236/jqis.2021.112007 486 Downloads 1,761 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 1,108 Downloads 1,749 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 1,377 Downloads 2,774 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 995 Downloads 2,265 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 6,136 Downloads 9,035 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 4,248 Downloads 6,555 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 660 Downloads 1,865 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 7,711 Downloads 14,333 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 4,616 Downloads 7,156 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

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

DOI: 10.4236/jsemat.2014.42010 5,915 Downloads 7,769 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 2,445 Downloads 3,523 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 1,917 Downloads 3,034 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

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

DOI: 10.4236/jsemat.2015.53017 4,901 Downloads 6,462 Views Citations
A Generation Method of Dithering Signal Based on DFT (Articles)

Changqing Ye, Xingzhong Xiong

Int'l J. of Communications, Network and System Sciences Vol.10 No.8B，August 14, 2017

DOI: 10.4236/ijcns.2017.108B032 1,045 Downloads 2,749 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 887 Downloads 2,002 Views Citations
Research on Access Network Intrusion Detection System Based on DMT Technology (Articles)

Lingxi Wu, Jie Zhan, Qiange He, Shuiyan He

Int'l J. of Communications, Network and System Sciences Vol.3 No.5，May 31, 2010

DOI: 10.4236/ijcns.2010.35064 4,465 Downloads 8,334 Views Citations
Solvatochromism and Molecular Selectivity of C-(4-chlorophenyl)-N-phenylnitrone: A Photophysical Study (Articles)

Sneha Salampuria, Tandrima Chaudhuri, Manas Banerjee

Optics and Photonics Journal Vol.2 No.1，March 28, 2012

DOI: 10.4236/opj.2012.21005 4,336 Downloads 7,952 Views Citations
Effect of Monovacancy Defects on Adsorbing of CO, CO₂, NO and NO₂ on Carbon Nanotubes: First Principle Calculations (Articles)

Ahlam A. EL-Barbary, Gehan H. Ismail, Afaf M. Babeer

J. of Surface Engineered Materials and Advanced Technology Vol.3 No.4，October 21, 2013

DOI: 10.4236/jsemat.2013.34039 3,699 Downloads 5,354 Views Citations

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