DFT Natural Bond Orbitals - Articles - Scientific Research Publishing

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 7,935 Downloads 14,883 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 4,785 Downloads 7,552 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 6,080 Downloads 8,219 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 2,563 Downloads 3,812 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 1,997 Downloads 3,322 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 5,073 Downloads 7,007 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 1,193 Downloads 3,282 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 1,004 Downloads 2,460 Views Citations
Credit Rating in China’s Bond Market: Evidence from Short-Term Financing Bonds (Articles)

Song Zhu

Modern Economy Vol.4 No.2, February 27, 2013

DOI: 10.4236/me.2013.42015 9,730 Downloads 14,291 Views Citations
A Modified Method for the Synthesis of Tetradentate Ligand Involving Peptide Bond (Articles)

Pulimamidi Rabindra Reddy, Ravula Chandrashekar, Hussain Shaik, Battu Satyanarayana

International Journal of Organic Chemistry Vol.4 No.2, May 26, 2014

DOI: 10.4236/ijoc.2014.42014 4,797 Downloads 7,505 Views Citations
The Shear Bond Strengths of Composite Bonded to Dentine Following Treatment with Two Dentine Occluding Desensitizing Toothpastes (Articles)

Shivaughn Marchan, Daniel White, Jessica Pruszynski, Tichard Manwah, Vishala Bassaw, William Smith

Open Journal of Stomatology Vol.4 No.3, March 13, 2014

DOI: 10.4236/ojst.2014.43019 3,153 Downloads 4,829 Views Citations
The Even-Odd Rule on Single Covalent-Bonded Structural Formulas as a Modification of Classical Structural Formulas of Multiple-Bonded Ions and Molecules (Articles)

Geoffroy Auvert

Open Journal of Physical Chemistry Vol.4 No.4, November 20, 2014

DOI: 10.4236/ojpc.2014.44020 3,753 Downloads 5,236 Views Citations
Introducing an Extended Covalent Bond between Oxygen Atoms with an OXO-Shape in Ions and Molecules: Compatibility with the Even-Odd and the Isoelectronicity Rules (Articles)

Geoffroy Auvert, Marine Auvert

Open Journal of Physical Chemistry Vol.6 No.3, August 16, 2016

DOI: 10.4236/ojpc.2016.63007 2,582 Downloads 5,232 Views Citations
Research on Access Network Intrusion Detection System Based on DMT Technology (Articles)

Lingxi Wu, Jie Zhan, Qiange He, Shuiyan He

International Journal of Communications, Network and System Sciences Vol.3 No.5, May 31, 2010

DOI: 10.4236/ijcns.2010.35064 4,625 Downloads 8,756 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 4,533 Downloads 8,517 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

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

DOI: 10.4236/jsemat.2013.34039 3,923 Downloads 5,894 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1, October 29, 2013

DOI: 10.4236/cc.2013.11001 6,299 Downloads 16,895 Views Citations
DFT Study of Monochlorinated Pyrene Compounds (Articles)

Ehab AlShamaileh

Computational Chemistry Vol.2 No.3, July 28, 2014

DOI: 10.4236/cc.2014.23006 5,698 Downloads 8,276 Views Citations
A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer (Articles)

Sohail Ahmad, Sugata Mukherjee

Graphene Vol.3 No.4, October 20, 2014

DOI: 10.4236/graphene.2014.34008 15,668 Downloads 24,678 Views Citations
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation (Articles)

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

Computational Chemistry Vol.3 No.1, January 16, 2015

DOI: 10.4236/cc.2015.31003 3,612 Downloads 4,967 Views Citations

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