DFT Natural Bond Orbitals - Articles - Scientific Research Publishing

Is It Wrong to Apply the Intrinsic Rate of Natural Increase to Individuals and Compare It among Genotypes? (Articles)

Takahiro Miyo

Open Journal of Genetics Vol.8 No.1, March 6, 2018

DOI: 10.4236/ojgen.2018.81001 855 Downloads 1,828 Views Citations
Economic Natural Selection: Interpretation of Natural Selection as Economic Selection in the Evolutionary Process (Articles)

Jong Soue You

Theoretical Economics Letters Vol.13 No.5, October 24, 2023

DOI: 10.4236/tel.2023.135071 229 Downloads 1,335 Views Citations
Developing a Large-Scale Language Model to Unveil and Alleviate Gender and Age Biases in Australian Job Ads (Articles)

Ruochen Mao, Liming Tan, Rezza Moieni, Nicole Lee

Open Journal of Social Sciences Vol.12 No.6, June 17, 2024

DOI: 10.4236/jss.2024.126006 155 Downloads 1,146 Views Citations
On the Question of Consistency of Arithmetic (Articles)

Yury M. Volin

Advances in Pure Mathematics Vol.16 No.1, January 23, 2026

DOI: 10.4236/apm.2026.161003 68 Downloads 287 Views Citations
A First Principles Simulation Framework for the Interactions between a Si(001) Surface and a Scanning Probe (Articles)

Dung Q. Ly, Charalampos Makatsoris

Journal of Surface Engineered Materials and Advanced Technology Vol.2 No.3A, July 27, 2012

DOI: 10.4236/jsemat.2012.223030 4,770 Downloads 8,051 Views Citations
This article belongs to the Special Issue on
Theoretical Study on the Optical and Electrical Properties of Al_xGa_1-xN Crystals (Articles)

Xuewen Wang, Yuzhou Jing, Xinkang Zhu, Chan Liu, Jiangni Yun, Zhiyong Zhang

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

DOI: 10.4236/jmp.2013.43A063 3,999 Downloads 6,819 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Regioselective Direct Carboxylation of 2-Naphthol with Supercritical CO₂ in the Presence of K₂CO₃ (Articles)

Shigeki Furukawa, Kensuke Otokawa, Osamu Sasaki, Ken Nakayasu, Tatsuaki Yamaguchi

International Journal of Organic Chemistry Vol.3 No.3, September 24, 2013

DOI: 10.4236/ijoc.2013.33028 5,007 Downloads 8,126 Views Citations
The Effective Chiral Model of Quantum Hadrodynamics Applied to Nuclear Matter and Neutron Stars (Articles)

Hiroshi Uechi

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

DOI: 10.4236/jamp.2015.32017 4,975 Downloads 6,132 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 1,470 Downloads 2,982 Views Citations
Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt (Articles)

Tanyi Rogers Fomuta, Jean Ngoune, Golngar Djimassingar, Tayo Alain Djampouo, Junior Ma Ntep Tobie Matemb, Jean Jacques Anguile, Justin Nenwa

Open Journal of Inorganic Chemistry Vol.7 No.4, October 30, 2017

DOI: 10.4236/ojic.2017.74007 1,282 Downloads 2,881 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 1,176 Downloads 3,027 Views Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,003 Downloads 3,660 Views Citations
First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH₃ (Articles)

Tao Liu, Tao Gao

Journal of Applied Mathematics and Physics Vol.11 No.4, April 28, 2023

DOI: 10.4236/jamp.2023.114073 215 Downloads 778 Views Citations
DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study (Articles)

Nour Elyakine Amraoui, Dalila Hammoutène

Computational Chemistry Vol.12 No.4, October 31, 2024

DOI: 10.4236/cc.2024.124004 144 Downloads 923 Views Citations
Assessment of (2E)-1-(4-Methoxyphenyl)-3-(2-Phenyl H-Imidazo [1, 2-a] Pyridine-3-yl) Prop-2-en-1-One Adsorption for Aluminum Corrosion Inhibition in Hydrochloric Acid: Gravimetric, Thermodynamic, and DFT Study (Articles)

Mbouillé Cissé, Souleymane Bamba, Amadou Kouyaté, Mougo André Tigori, Kouadio Achille Yao, Bini Kouamé Dongui, Paulin Marius Niamien

Journal of Materials Science and Chemical Engineering Vol.13 No.10, October 31, 2025

DOI: 10.4236/msce.2025.1310003 45 Downloads 270 Views Citations
A Computational Evaluation of Bond Order and Charge Distributions in Isomeric Aminotroponiminiums and Their Benzo-Fused Derivatives (Articles)

S. N. Balasubrahmanyam, Irishi N. Namboothiri, Kuruvilla Pius

Open Journal of Physical Chemistry Vol.2 No.1, February 27, 2012

DOI: 10.4236/ojpc.2012.21003 4,320 Downloads 8,025 Views Citations
Chemospecific and Regioselective Ethereal Methyl-Oxygen Bond Cleavage Behavior of Aroylated Dimethoxynaphthalenes by Combined Action of AlCl₃ and Aroyl Group (Articles)

Akiko Okamoto, Ryosuke Mitsui, Shoji Watanabe, Takahiro Tsubouchi, Noriyuki Yonezawa

International Journal of Organic Chemistry Vol.2 No.3, September 25, 2012

DOI: 10.4236/ijoc.2012.23029 4,393 Downloads 7,453 Views Citations
Influence of Mg²⁺, Fe²⁺ and Zn²⁺ Cations on ¹³C-¹⁸O Bonds in Precipitated Aragonite, Calcite and Dolomite: An ab Initio Study (Articles)

Jie Yuan

Open Journal of Geology Vol.5 No.5, May 11, 2015

DOI: 10.4236/ojg.2015.55023 5,411 Downloads 6,811 Views Citations
Analytical Approach to Clusters in near Critical CO₂ (Articles)

Boris Sedunov, Ilia Brondz

International Journal of Analytical Mass Spectrometry and Chromatography Vol.4 No.3, September 14, 2016

DOI: 10.4236/ijamsc.2016.43005 1,497 Downloads 2,488 Views Citations
Crystal Growth of Cu6(Ge,Si)6O18·6H2O and Assignment of UV-VIS Spectra in Comparison to Dehydrated Dioptase and Selected Cu(II) Oxo-Compounds Including Cuprates (Articles)

Hans Hermann Otto

World Journal of Condensed Matter Physics Vol.7 No.3, August 21, 2017

DOI: 10.4236/wjcmp.2017.73006 1,331 Downloads 2,998 Views Citations

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