Computational Chemistry Methods - Articles - Scientific Research Publishing

Mapping Ab Initio Physical Theories to Computational Chemistry Methods: The Contributions of Classical Mechanics, Thermodynamics and Statistical Mechanics, Electromagnetism, Relativity, Quantum Mechanics, and Quantum Field Theory (Articles)

Chengze Yang

Open Access Library Journal Vol.13 No.1, January 27, 2026

DOI: 10.4236/oalib.1114709 93 Downloads 553 Views Citations
Atomistic Simulations of Formation of Elementary Zr-I Systems (Articles)

Matthew L. Rossi, Christopher D. Taylor

Open Journal of Physical Chemistry Vol.1 No.3, November 25, 2011

DOI: 10.4236/ojpc.2011.13014 5,977 Downloads 10,442 Views Citations
DFT Studies on Molecular Structure, Thermodynamics Parameters, HOMO-LUMO and Spectral Analysis of Pharmaceuticals Compound Quinoline (Benzo[b]Pyridine) (Articles)

Meselu Eskezia Ayalew

Journal of Biophysical Chemistry Vol.13 No.3, August 19, 2022

DOI: 10.4236/jbpc.2022.133003 1,054 Downloads 5,103 Views Citations
Theoretical and Comparative Study of the Complex [RuCl₃(H₂O)₂(Gly)] by Density Functional Theory (Articles)

Kátia Meirelles D. de Sousa, Marcio Adriano S. Chagas, Jesyca Mayra F. D. dos Santos, Anderson D. Galvão, Fabrício Tarso de Moraes, Andressa Teixeira Barros Nunes Ribeiro, Dário Batista Fortaleza, Kelly Aparecida da Encarnação Amorim, Wagner B. dos Santos

Open Journal of Inorganic Chemistry Vol.8 No.1, January 31, 2018

DOI: 10.4236/ojic.2018.81004 1,517 Downloads 3,418 Views Citations
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter (Articles)

Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.9 No.1, March 18, 2019

DOI: 10.4236/cmb.2019.91002 1,017 Downloads 2,766 Views Citations
Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory (Articles)

Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.9 No.4, November 25, 2019

DOI: 10.4236/cmb.2019.94008 766 Downloads 2,176 Views Citations
Characterization of Amino Acid Based Molecular Micelles with Molecular Modeling (Articles)

Alexander Billiot, Yayin Fang, Kevin F. Morris

Open Journal of Physical Chemistry Vol.9 No.4, November 29, 2019

DOI: 10.4236/ojpc.2019.94014 744 Downloads 2,141 Views Citations
Environmentally Friendly Syntheses of Imines Applying the Pressure Reduction Technique: Reaction Cases of Less Reactive Amines and Studies by Computational Chemistry (Articles)

Shoko Suzuki, Hiroyuki Ito, Motoyoshi Noike, Shinji Ishizuka, Risehiro Nonaka, Kenji Funaki, Takeshi Kodama, Shujiro Sakaki, Tomomichi Nishino, Mina Ito, Toranosuke Takahasi, Yasuo Yokoyama

Green and Sustainable Chemistry Vol.10 No.1, January 21, 2020

DOI: 10.4236/gsc.2020.101001 1,389 Downloads 3,227 Views Citations
Numerical Simulation of Saint-Venant Equations with Thermal Energy Dependency: Applications on Global Warming (Articles)

Raphael de O. Garcia, Graciele P. Silveira

Open Journal of Fluid Dynamics Vol.13 No.4, September 25, 2023

DOI: 10.4236/ojfd.2023.134014 539 Downloads 1,479 Views Citations
Preliminary Investigation of Copper(II) Ion Binding or Complex Coordination in Lysozeme Molecules (Articles)

Kou Takahashi, Ryotaro Miyazaki, Daisuke Nakane, Temitayo O. Aiyelabola, Takashiro Akitsu

Journal of Materials Science and Chemical Engineering Vol.12 No.4, April 30, 2024

DOI: 10.4236/msce.2024.124008 156 Downloads 857 Views Citations
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12, December 18, 2013

DOI: 10.4236/health.2013.512273 4,287 Downloads 6,480 Views Citations
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation (Articles)

Juan Frau, Daniel Glossman-Mitnik

Computational Chemistry Vol.5 No.2, April 28, 2017

DOI: 10.4236/cc.2017.52006 1,469 Downloads 2,777 Views Citations
Chiral Recognition of Dansyl Derivatives with an Amino Acid-Based Molecular Micelle: A Molecular Dynamics Investigation (Articles)

Mauro Garcia, Nathan Black, Eugene Billiot, Fereshteh Billiot, Kevin F. Morris, Yayin Fang

Open Journal of Physical Chemistry Vol.11 No.2, May 26, 2021

DOI: 10.4236/ojpc.2021.112004 517 Downloads 1,788 Views Citations
A Back Propagation-Type Neural Network Architecture for Solving the Complete n × n Nonlinear Algebraic System of Equations (Articles)

Konstantinos Goulianas, Athanasios Margaris, Ioannis Refanidis, Konstantinos Diamantaras, Theofilos Papadimitriou

Advances in Pure Mathematics Vol.6 No.6, May 31, 2016

DOI: 10.4236/apm.2016.66033 2,682 Downloads 5,386 Views Citations
Numerical Solutions of the Classical and Modified Buckley-Leverett Equations Applied to Two-Phase Fluid Flow (Articles)

Raphael de O. Garcia, Graciele P. Silveira

Open Journal of Fluid Dynamics Vol.14 No.3, September 26, 2024

DOI: 10.4236/ojfd.2024.143009 207 Downloads 830 Views Citations
A Proof of a Conjecture and Twenty-Five Conjectures in Number Theory (Articles)

Zhongqi Zhou

Open Access Library Journal Vol.11 No.9, September 27, 2024

DOI: 10.4236/oalib.1112171 67 Downloads 780 Views Citations
MVN Q-Test I: A Bootstrap-Based Implementation in R (Articles)

José Moral de la Rubia

Journal of Data Analysis and Information Processing Vol.13 No.4, September 23, 2025

DOI: 10.4236/jdaip.2025.134024 67 Downloads 345 Views Citations
Numerical Simulation of Blood Flow in Veins and Arteries: A Computational Approach (Articles)

Rogers Omboga Amenya, Dineshen Chuckravanen, Johana Kibet Sigey, Geoffrey Moriaso Ole Maloiy

Open Access Library Journal Vol.11 No.9, September 6, 2024

DOI: 10.4236/oalib.1111640 150 Downloads 1,363 Views Citations
Building Knowledge: Giving a New Meaning to the Teaching of Chemistry in Everyday School Life (Articles)

Rita de Cássia Costa Modesto, Carolina Candida de Paula Souza, Marcio Antonio Ferreira Camargo, Carmen Aparecida Cardoso Maia Camargo

Open Access Library Journal Vol.8 No.3, March 31, 2021

DOI: 10.4236/oalib.1107271 503 Downloads 2,220 Views Citations
The role of catalysis on the formation of an active proto-enzyme in the prebiotic aqueous environment (Articles)

Carlo Canepa

Natural Science Vol.5 No.5, May 28, 2013

DOI: 10.4236/ns.2013.55069 4,188 Downloads 6,417 Views Citations

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