First-Principles Calculations - Articles - Scientific Research Publishing

[Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods (Articles)

Krzysztof Wojciechowski, Lucjan Szuster

Computational Chemistry Vol.4 No.4，October 19, 2016

DOI: 10.4236/cc.2016.44010 2,205 Downloads 4,067 Views Citations
Reactivity of N-Methylidenemalonates of 3-Arylaminoindoles and p-Dimethylamino-N-Phenylaniline in the Course of Their Analysis by Electrospray Ionization Mass Spectrometry (Articles)

Yuri S. Nekrasov, Nikolai S. Ikonnikov, Yuri A. Borisov, Sergey S. Kiselev, Albert G. Kornienko, Valeriya S. Velezheva, Yury I. Lyakhovetsky

Int'l J. of Analytical Mass Spectrometry and Chromatography Vol.5 No.1，February 13, 2017

DOI: 10.4236/ijamsc.2017.51001 1,941 Downloads 3,308 Views Citations
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4，March 20, 2017

DOI: 10.4236/jmp.2017.84037 1,647 Downloads 2,698 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Theoretical and Experimental Study of Reaction of Transesterification of Vegetable Oils in an Alcohol Environment in the SbCF and SCF Conditions with the Ultrasonic Emulsification of Reaction Mixture and the Use of Heterogeneous Catalysts (Articles)

Farid Mukhamedovich Gumerov, Rustem Aituganovich Usmanov, Sergei Valerevich Mazanov, Asiya Radifovna Gabitova, Alexandre Ivanovich Kourdiyukov, Zufar Ibragimovich Zaripov

Int'l J. of Analytical Mass Spectrometry and Chromatography Vol.5 No.2，June 30, 2017

DOI: 10.4236/ijamsc.2017.52003 1,272 Downloads 2,331 Views Citations
This article belongs to the Special Issue on Supercritical Fluids: Supercritical Fluid Extraction (SFE) and Supercritical Fluid Chromatography (SFC)
Gas Phase Activation of Methane Molecule with Lead Benzene Dication Complex Ion, [Pb(Benzene)₂]²⁺ (Articles)

Joseph K. Koka

Materials Sciences and Applications Vol.10 No.2，January 29, 2019

DOI: 10.4236/msa.2019.102009 667 Downloads 1,325 Views Citations
Circular Scale of Time as a Guide for the Schrödinger Perturbation Process of a Quantum-Mechanical System (Articles)

Stanisław Olszewski

World Journal of Mechanics Vol.9 No.5，May 16, 2019

DOI: 10.4236/wjm.2019.95009 682 Downloads 1,536 Views Citations
A Thematic Analysis on Vedic Mathematics and Its Importance (Articles)

Sher Singh Raikhola, Dinesh Panthi, Eka Ratna Acharya, Kanhaiya Jha

Open Access Library Journal Vol.7 No.8，August 28, 2020

DOI: 10.4236/oalib.1106665 1,542 Downloads 7,802 Views Citations
Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study (Articles)

Mikhail Yu Gorbachev, Natalia N. Gorinchoy, Ion Arsene

International Journal of Organic Chemistry Vol.11 No.1，January 29, 2021

DOI: 10.4236/ijoc.2021.111001 552 Downloads 1,365 Views Citations
Multi-Energy Gamma-Ray Attenuations for Non-Destructive Detection of Hazardous Materials (Articles)

Kaylyn Olshanoski, Chary Rangacharyulu

Journal of Modern Physics Vol.13 No.1，January 26, 2022

DOI: 10.4236/jmp.2022.131005 235 Downloads 1,105 Views Citations
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy

International Journal of Organic Chemistry Vol.12 No.2，June 9, 2022

DOI: 10.4236/ijoc.2022.122008 233 Downloads 851 Views Citations
Dating the Birth of Jesus Christ on Hanukkah (Articles)

Liberato De Caro, Fernando La Greca, Emilio Matricciani

Open Journal of Social Sciences Vol.10 No.10，September 26, 2022

DOI: 10.4236/jss.2022.1010020 272 Downloads 42,778 Views Citations
Electronic Aspects of the Synergistic Antioxidant Interaction of Various Pairs “Phenolic Food Acid and Glutathione” in Their Reactions with the Stable Radical Cation ABTS^+· (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy, Iolanta I. Balan

International Journal of Organic Chemistry Vol.13 No.3，September 26, 2023

DOI: 10.4236/ijoc.2023.133008 202 Downloads 707 Views Citations
Interconversion between Planar-Triangle, Trigonal-Pyramid and Tetrahedral Configurations of Boron (B(OH)₃ -B(OH)₄^- ), Carbon (CH₃⁺ -CH₃X) and for the Group 15 Elements as Nitrogen (NH₃-NH₄⁺ ). A Modelling Description with Ab Initio Results and Pressure-Induced Experimental Evidence (Articles)

Henk M. Buck

Open Journal of Physical Chemistry Vol.5 No.1，January 20, 2015

DOI: 10.4236/ojpc.2015.51001 4,427 Downloads 5,690 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9，September 29, 2016

DOI: 10.4236/msa.2016.79047 1,784 Downloads 4,049 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Modified Atomic Orbital Calculations of Energy of the (2s² ¹S) Ground-State, the (2p² ¹D); (3d² ¹D) and (4f² ¹I) Doubly Excited States of Helium Isoelectronic Sequence from H^- to Ca¹⁸⁺ (Articles)

Malick Sow, Ibrahima Sakho, Boubacar Sow, Abdou Diouf, Youssou Gning, Babou Diop, Matabara Dieng, Abdourahmane Diallo, Mamadou Diouldé Ba, Jean Kouhissoré Badiane, Mamadi Biaye, Ahmadou Wagué

Journal of Applied Mathematics and Physics Vol.8 No.1，January 6, 2020

DOI: 10.4236/jamp.2020.81007 636 Downloads 1,468 Views Citations
Energy Positions of the ^1,3D^e Rydberg Series of the He-Like Ions Up to the N = 9 Threshold (Articles)

Matabara Dieng, Babou Diop, Malick Sow, Youssou Gning, Mamadi Biaye, Ababacar Sadikhe Ndao, Ahmadou Wagué

Journal of Applied Mathematics and Physics Vol.8 No.8，August 20, 2020

DOI: 10.4236/jamp.2020.88119 376 Downloads 888 Views Citations
Preclinical Verification of Modulated Electro-Hyperthermia
—Part I. In Vitro Research (Articles)

Andras Szasz

International Journal of Clinical Medicine Vol.15 No.7，July 29, 2024

DOI: 10.4236/ijcm.2024.157019 92 Downloads 429 Views Citations
Molecular Structure, Vibrational Assignments and Non-Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and ab Initio HF Calculations (Articles)

Charef Tabti, Nadia Benhalima

Advances in Materials Physics and Chemistry Vol.5 No.7，July 22, 2015

DOI: 10.4236/ampc.2015.57023 5,566 Downloads 6,879 Views Citations
Volume, Side-Area, and Force Direction of Berkovich and Cubecorner Indenters, Novel Important Insights (Articles)

Gerd Kaupp

Advances in Materials Physics and Chemistry Vol.11 No.11，November 25, 2021

DOI: 10.4236/ampc.2021.1111019 244 Downloads 931 Views Citations
A History of the Urban Underground Tunnel (4000 B.C.E. - 1900 C.E.) (Articles)

Robert Steven Diamond, Brian Garret Kassel

Journal of Transportation Technologies Vol.8 No.1，December 5, 2017

DOI: 10.4236/jtts.2018.81002 3,967 Downloads 13,131 Views Citations

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