Accurate DFT Predictions - Articles - Scientific Research Publishing

Not Relying on the Newton Gravitational Constant Gives More Accurate Gravitational Predictions (Articles)

Espen Gaarder Haug

Journal of Applied Mathematics and Physics Vol.11 No.10，October 31, 2023

DOI: 10.4236/jamp.2023.1110205 123 Downloads 502 Views Citations
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 3,928 Downloads 9,132 Views Citations
Electronic and Structural Properties of Li₃AlP₂ and Li₃AlAs₂ from First Principles (Articles)

Mehrdad Dadsetani, Shirin Namjoo

Journal of Modern Physics Vol.2 No.9，September 16, 2011

DOI: 10.4236/jmp.2011.29110 4,541 Downloads 9,124 Views Citations
Raman Optical Activity and Raman Spectra of Amphetamine Species—Quantum Chemical Model Calculations and Experiments (Articles)

Rolf Willestofte Berg, Irene Shim, Peter Cyril White, Salim Abdali

American Journal of Analytical Chemistry Vol.3 No.6，June 21, 2012

DOI: 10.4236/ajac.2012.36054 6,747 Downloads 11,330 Views Citations
Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy Al_xIn_1–xAs (Articles)

Mohammed Ameri, Fatima Boufadi, Amina Touia, Meriem Faudil, Djelloul Hachemane, Keltouma Boudia, Amel Slamani, Adjadj Aze-Eddine

Materials Sciences and Applications Vol.3 No.10，October 22, 2012

DOI: 10.4236/msa.2012.310099 6,271 Downloads 10,235 Views Citations
Interaction of Atoms with Grain Surfaces in Steel: Periodic Dependence of Binding Energy on Atomic Number and Influence on Wear Resistance (Articles)

Yuri F. Migal, Vladimir I. Kolesnikov, Vladimir N. Doronkin, Evgeni S. Novikov

Advances in Materials Physics and Chemistry Vol.2 No.4，December 28, 2012

DOI: 10.4236/ampc.2012.24030 5,886 Downloads 8,313 Views Citations
Functional N-Representability in 2-Matrix, 1-Matrix, and Density Functional Theories (Articles)

Eduardo V. Ludeña, F. Javier Torres, Cesar Costa

Journal of Modern Physics Vol.4 No.3A，March 29, 2013

DOI: 10.4236/jmp.2013.43A055 5,853 Downloads 10,248 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor (Articles)

Ngangbam Bedamani Singh, Barnali Bhattacharya, Utpal Sarkar

Soft Nanoscience Letters Vol.3 No.4A，December 4, 2013

DOI: 10.4236/snl.2013.34A003 3,565 Downloads 5,752 Views Citations
This article belongs to the Special Issue on Indo-US International Workshop on Nanosensor Science & Technology
Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy (Articles)

Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov

Computational Chemistry Vol.2 No.1，January 10, 2014

DOI: 10.4236/cc.2014.21001 4,004 Downloads 12,822 Views Citations
DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives (Articles)

Nuha Ahmed Wazzan, Fatma Mohamed Mahgoub

Open Journal of Physical Chemistry Vol.4 No.1，January 29, 2014

DOI: 10.4236/ojpc.2014.41002 6,238 Downloads 11,079 Views Citations
DFT Study of Poly Furfuryl Alcohol-Rhodamine B Blend (Articles)

Aqeel M. Ali, Ali H. Al-Mowali

Advances in Chemical Engineering and Science Vol.4 No.2，April 14, 2014

DOI: 10.4236/aces.2014.42019 5,365 Downloads 7,180 Views Citations
A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives (Articles)

María J. Márquez, María B. Márquez, Pablo G. Cataldo, Silvia A. Brandán

Open Journal of Synthesis Theory and Applications Vol.4 No.1，January 8, 2015

DOI: 10.4236/ojsta.2015.41001 4,331 Downloads 5,771 Views Citations
Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes (Articles)

Saheed A. Popoola, Abdulaziz A. Al-Saadi

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

DOI: 10.4236/jamp.2015.32021 3,853 Downloads 4,890 Views Citations
Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory (Articles)

Jyothi Prashanth, Gaddam Ramesh, Jarupula Laxman Naik, Jai Kishan Ojha, Byru Venkatram Reddy, Gandham Ramana Rao

Optics and Photonics Journal Vol.5 No.3，March 25, 2015

DOI: 10.4236/opj.2015.53008 5,390 Downloads 7,578 Views Citations
This article belongs to the Special Issue on Laser Spectroscopy and Sensing
Synthesis, Crystal Structure and Infrared Characterization of Bis(4-dimethylamino-pyridinium) Tetrachlorocuprate (Articles)

Mahjouba Ben Nasr, Frédéric Lefebvre, Chérif Ben Nasr

American Journal of Analytical Chemistry Vol.6 No.5，April 13, 2015

DOI: 10.4236/ajac.2015.65044 4,830 Downloads 6,489 Views Citations
The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets (Articles)

Ahlam A. El-Barbary, Mohamed A. Kamel, Khaled M. Eid, Hayam O. Taha, Rasha A. Mohamed, Mohammed A. Al-Khateeb

Graphene Vol.4 No.4，September 9, 2015

DOI: 10.4236/graphene.2015.44008 3,720 Downloads 4,767 Views Citations
Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices (Articles)

Ahlam A. El-Barbary, Mohamed A. Kamel, Khaled M. Eid, Hayam O. Taha, Mohamed M. Hassan

Graphene Vol.4 No.4，September 9, 2015

DOI: 10.4236/graphene.2015.44009 3,559 Downloads 4,489 Views Citations
High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study (Articles)

S. Abdel Aal, A. S. Shalabi, K. A. Soliman

Journal of Quantum Information Science Vol.5 No.4，December 30, 2015

DOI: 10.4236/jqis.2015.54016 4,751 Downloads 6,259 Views Citations
Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation (Articles)

Masoud Karimi

Computational Chemistry Vol.4 No.1，January 13, 2016

DOI: 10.4236/cc.2016.41002 4,262 Downloads 5,901 Views Citations
Density Functional Theory Study of Exohedral Carbon Atoms Effect on Electrophilicity of Nicotine: Comparative Analysis (Articles)

S. Dheivamalar, L. Sugi, K. Ambigai

Computational Chemistry Vol.4 No.1，January 29, 2016

DOI: 10.4236/cc.2016.41003 2,885 Downloads 4,814 Views Citations

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