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Computational & Theoretical Chemistry eJournal

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Viewing: 1 - 50 of 309 papers

1.

Some Proposed Solutions to Achieve Nuclear Fusion

American Journal of Engineering and Applied Sciences Volume 10, Issue 3, (2017)
Number of pages: 6 Posted: 21 Nov 2017
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM, Advanced Material Lab - Department of Architecture and Industrial Design, Florida Institute of Technology, Advanced Material Lab - Department of Architecture and Industrial Design and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 382
2.

About the Triton Structure

American Journal of Engineering and Applied Sciences, 2018, 11 (4): 1293.1297
Number of pages: 5 Posted: 09 Jan 2019 Last Revised: 12 Jun 2019
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 297
3.

Carl G. Jung's Synchronicity and Quantum Entanglement: Schrödinger's Cat 'Wanders' Between Chromosomes

NeuroQuantology, Volume 9, Issue 2, pp. 313-321, June 2011
Number of pages: 10 Posted: 23 Jun 2012
Accepted Paper Series
Odessa National University
Downloads 284
4.

Free Particle Spin Speed

American Journal of Engineering and Applied Sciences, 2019
Number of pages: 5 Posted: 09 Oct 2019
Accepted Paper Series
Bucharest University, Facutly of Law, Students and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 230
5.

Machine Learning Based Prediction of Phases in High-Entropy Alloys

Number of pages: 15 Posted: 02 Mar 2020
Working Paper Series
Council for Scientific and Industrial Research
Downloads 227
6.

A Brief Review on the Reaction Mechanisms of Co2 Hydrogenation into Methanol

International Journal of Innovative Research and Scientific Studies, 3(2), pages: 53-63, 2020
Number of pages: 11 Posted: 04 Jun 2020
Accepted Paper Series
Universiti Teknology Malaysia - Department of Chemistry
Downloads 162
7.

Lopinavir as a Potential Inhibitor for SARS-CoV-2 Target Protein: A Molecular Docking Study

Number of pages: 8 Posted: 18 May 2020
Working Paper Series
Nowrosjee Wadia College, Abeda Inamdar Senior College and Abeda Inamdar Senior College
Downloads 136
8.

Something About Electron Dimension

American Journal of Applied Sciences, Volume 13, Issue 11, Pages 1272-1276, 2016; DOI: 10.3844/ajassp.2016.1272.1276
Number of pages: 5 Posted: 10 Jun 2019 Last Revised: 02 Jul 2019
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM, Advanced Material Lab - Department of Architecture and Industrial Design, Advanced Material Lab - Department of Architecture and Industrial Design, Harbin Institute of Technology, University of Alabama and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 132
9.

Deuteron Dimensions

American Journal of Engineering and Applied Sciences, Volume 10, Issue 3, (2017)
Number of pages: 6 Posted: 21 Nov 2017
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM, Advanced Material Lab - Department of Architecture and Industrial Design, Florida Institute of Technology, Advanced Material Lab - Department of Architecture and Industrial Design and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 122
10.

Elementary Structure of Matter Can Be Studied with New Quantum Computers

American Journal of Engineering and Applied Sciences, Volume 11, Issue 2, Pages 1062-1075
Number of pages: 14 Posted: 27 Jul 2018
Accepted Paper Series
Bucharest University, Facutly of Law, Students and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 110
11.

Contributions to the Hydrogen Fusion

Relly Victoria Virgil Petrescu and Florian Ion Tiberiu Petrescu, Contributions to the Hydrogen Fusion. American Journal of Engineering and Applied Sciences Volume 13 No. 3, 2020, 477-486. DOI: https://doi.org/10.3844/ajeassp.2020.477.486
Number of pages: 10 Posted: 19 Oct 2020
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 94
12.

A Theory that Wants to Obtain Particles Opposite to Protons, Having a Negative Charge

Relly Victoria Virgil Petrescu, and Florian Ion Tiberiu Petrescu, 2020. A Theory that Wants to Obtain Particles Opposite to Protons, Having a Negative Charge. American Journal of Engineering and Applied Sciences Volume 13 No. 3, 2020, 523-530. DOI: https://doi.org/10.3844/ajeassp.2020.523.530
Number of pages: 8 Posted: 02 Nov 2020
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 89
13.

Nano Energy

ENGEVISTA, V. 19, N.2 , p. 267-292, Maio 2017
Number of pages: 26 Posted: 27 Nov 2017
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM, Polytechnic University of Bucharest - ARoTMM-IFToMM, Advanced Material Lab - Department of Architecture and Industrial Design and Advanced Material Lab - Department of Architecture and Industrial Design
Downloads 89
14.

Interaction between an Electron and a Quark Down

Relly Victoria Virgil Petrescu and Florian Ion Tiberiu Petrescu, 2020. Interaction between an Electron and a Quark Down. American Journal of Engineering and Applied Sciences, Volume 13 No. 3, 2020, 431-435 DOI: https://doi.org/10.3844/ajeassp.2020.431.435
Number of pages: 5 Posted: 17 Oct 2020
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM and Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 88
15.

Chemical Structure Optimization of Lupeol As ER-α and HER2 Inhibitor

Asian J Pharm Clin Res, Vol 11, Issue 6, 2018, 298-303
Number of pages: 6 Posted: 04 Aug 2018
Accepted Paper Series
Universitas Muhammadiyah Palangkaraya and Sebelas Maret University
Downloads 84
16.

Synthesis of Quinolone Derivatives and Their Molecular Docking for Antiepileptic Activity

Chemistry International 6(4) (2020) 224-231
Number of pages: 8 Posted: 15 Apr 2020
Accepted Paper Series
Department of Chemistry, S. N. Govt. G. P. G. College Bhopal, Madhya Pradesh, India and Department of Chemistry, S. N. Govt. G. P. G. College Bhopal, Madhya Pradesh, India
Downloads 81
17.

Design, Synthesis, Antimicrobial Evaluation, and Molecular Modeling Studies of Novel Indolinedione−Coumarin Molecular Hybrids

Number of pages: 31 Posted: 03 Feb 2020 Last Revised: 06 Feb 2020
Working Paper Series
Department of Pharmaceutical Sciences, Guru Nanak Dev University, Department of Pharmaceutical Sciences, Guru Nanak Dev University, Department of Pharmaceutical Sciences, Guru Nanak Dev University and Department of Pharmaceutical Sciences, Guru Nanak Dev University
Downloads 73
18.

Molecular Design of Novel Carbon-Based Materials for CO 2 Capture by Swing Adsorption Processes

Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March 2021
Number of pages: 8 Posted: 09 Apr 2021
Working Paper Series
Khalifa University - Research and Innovation Center on CO2 and hydrogen (RICH Center)., Khalifa University, Khalifa University of Science and Technology - Department of Chemical Engineering, Khalifa University, Khalifa University of Science and Technology and Research and Innovation Center on CO2 and hydrogen (RICH Center). Khalifa University.
Downloads 61
19.

Calculating Degree Based Multiplicative Topological Indices of Alcohol

Number of pages: 8 Posted: 04 Nov 2018
Working Paper Series
University of Central Punjab, Government College University - Faisalabad - Department of Mathematics, University of Sargodha - Department of Mathematics, Government College University - Faisalabad - Department of Applied Chemistry and Government College University - Faisalabad - Department of Mathematics
Downloads 58
20.

In Silico Structure-Based Identification and Analysis of Viral Protease Inhibitors Targeting Chikungunya Virus Replication

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 10 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, affiliation not provided to SSRN and Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology
Downloads 57
21.

Variable Transformations for Mathematical Model of Drug Release from a Swelling Hydrogel

Australian Journal of Basic and Applied Sciences, 10(7) Special 2016, Pages: 25-29
Number of pages: 5 Posted: 11 Jul 2017
Accepted Paper Series
Universiti Malaysia Terengganu (UMT) - School of Informatics & Applied Mathematics and Universiti Malaysia Terengganu (UMT) - Marine Management Sciences Research Group
Downloads 54
22.

Computational Approach to Predict Phase Fraction in Dual-Phase High Entropy Alloys

Number of pages: 19 Posted: 20 Dec 2019
Working Paper Series
Defence Institute of Advanced Technology - Department of Metallurgical and Materials Engineering, Defence Institute of Advanced Technology - Department of Metallurgical and Materials Engineering and Defence Institute of Advanced Technology - Department of Metallurgical and Materials Engineering
Downloads 49
23.

Machine Learned Feature Identification for Predicting Phase and Young's Modulus of Low-, Medium- and High-Entropy Alloys

Number of pages: 33 Posted: 05 Mar 2020
Working Paper Series
Lehigh University - Department of Mechanical Engineering and Mechanics, Lehigh University - Department of Mechanical Engineering and Mechanics, Lehigh University - Department of Mechanical Engineering and Mechanics and Lehigh University - Department of Mechanical Engineering and Mechanics
Downloads 49
24.

Machine Learning Discovery of High-Temperature Polymers

Number of pages: 20 Posted: 02 Mar 2021
Working Paper Series
University of Connecticut, University of Connecticut - Department of Materials Science and Engineering and University of Connecticut
Downloads 48
25.

What is Better for Fusion?

American Journal of Applied Sciences 2020, Volume 17: 83.87 (2020), DOI: 10.3844/ajassp.2020.83.87
Number of pages: 5 Posted: 09 Jun 2020
Accepted Paper Series
Polytechnic University of Bucharest - ARoTMM-IFToMM
Downloads 46
26.

Identifying Packing Features of Atoms with Distinct Dynamic Behaviors in Metallic Glass by Machine-Learning Method

Number of pages: 20 Posted: 30 Nov 2020
Working Paper Series
Chinese Academy of Sciences (CAS) - Institute of Physics, Chinese Academy of Sciences (CAS) - Institute of Physics, Beijing Computational Science Research Center and Chinese Academy of Sciences (CAS) - Institute of Physics
Downloads 44
27.

Coalescence of Martensite Under Uniaxial Tension of Iron Crystallites by Molecular Dynamics Simulations

Number of pages: 20 Posted: 31 Jul 2019
Working Paper Series
Central South University - State Key Laboratory of Powder Metallurgy, Delft University of Technology - Department of Materials Science and Engineering and Delft University of Technology - Department of Materials Science and Engineering
Downloads 43
28.

Computational Research in T-Cell Receptor/Peptide/Major Histocompatibility Complex Interaction and Immunoinformatics

Number of pages: 8 Posted: 17 Jul 2018
Working Paper Series
UIC Barcelona; University of Oxford
Downloads 43
29.

Molecular Simulation of Post-combustion Carbon Capture using Hydrotalcites

Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March 2021
Number of pages: 11 Posted: 24 Mar 2021
Working Paper Series
University of Sheffield and University of Sheffield
Downloads 42
30.

Minimum Population Search, an Application to Molecular Docking

Gecontec: Revista Internacional de Gestión del Conocimiento y la Tecnología, Vol. 2 (3) 2014
Number of pages: 16 Posted: 24 Sep 2014
Accepted Paper Series
Universidad de la Habana, Universidad de la Habana, Institute of Cybernetics, Mathematical and Physical (ICIMAF) and York University
Downloads 41
31.

Entropy is the Sum of Heat Capacities

Number of pages: 5 Posted: 20 Nov 2017 Last Revised: 30 Jun 2018
Working Paper Series
Liepaja University - Institute of Science and Innovative Technologies
Downloads 40
32.

Machine Learning-Based Prediction Model of Drug-Drug Interactions for Histamine Antagonist Using Hybrid Chemical Features

Number of pages: 29 Posted: 06 Jul 2021
Working Paper Series
University of Medicine and Pharmacy at Ho Chi Minh City, Da Nang General Hospital, University of Amsterdam - University Medical Center, Taipei Medical University, Cai Lay Regional General Hospital, Taipei Medical University, Taipei Medical University, Hanoi Medical University, Cho Ray Hospital, Taipei Medical University and Taipei Medical University - College of Medicine
Downloads 40
33.

First-Principle Calculation on Critical Velocity for Cu and Al Cold-Spray Bonding

Number of pages: 13 Posted: 05 Oct 2020
Working Paper Series
Osaka University - Joining and Welding Research Institute, Osaka University - Joining and Welding Research Institute, Xi'an Jiaotong University (XJTU) - State Key Laboratory for Mechanical Behavior of Materials and Osaka University - Joining and Welding Research Institute
Downloads 38
34.

Quantum Mechanical Motion of an Electron in Inhomogeneous Electric and Magnetic Fields

Australian Journal of Basic and Applied Sciences 10(1) January 2016, Pages: 666-669
Number of pages: 4 Posted: 08 Jul 2017
Accepted Paper Series
VSB College of Engineering - Technical Campus - Department of Physics, VSB College of Engineering - Technical Campus - Department of Physics, VSB College of Engineering - Technical Campus - Department of Physics and VSB College of Engineering - Technical Campus - Department of Physics
Downloads 38
35.

Critical Growth and Energy Barriers of Atomic-Scale Plastic Flow Units in Metallic Glasses

Number of pages: 13 Posted: 21 Apr 2021
Working Paper Series
Chinese Academy of Sciences (CAS) - Institute of Physics, Chinese Academy of Sciences (CAS) - Institute of Physics, Austrian Academy of Sciences - Erich-Schmid Institute of Materials Science, Chinese Academy of Sciences (CAS) - Institute of Physics and Chinese Academy of Sciences (CAS) - Institute of Physics
Downloads 37
36.

Does Using Multi-Dimensional Energy-Momentum Equation Change the Kinetic Energy Formula?

Number of pages: 8 Posted: 21 Jul 2020 Last Revised: 11 Aug 2020
Working Paper Series
Islamic Azad University (IAU) - Karaj Branch, Islamic Azad University (IAU) - Karaj Branch and affiliation not provided to SSRN
Downloads 37
37.

A Structural Bioinformatics Study of Calcium Dependent Protein Kinase 6 (CDPK6) of Cryptosporidium Parvum for Identification of Novel Therapeutics

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 2 Posted: 07 Feb 2020 Last Revised: 10 Feb 2020
Working Paper Series
KIIT DEEMED TO BE UNIVERSITY, KIIT DEEMED TO BE UNIVERSITY and KIIT DEEMED TO BE UNIVERSITY
Downloads 35
38.

Information-Driven Modelling of Antibody-Antigen Complexes

Number of pages: 39 Posted: 01 Apr 2019
Working Paper Series
University of Rome I - Department of Physics, Utrecht University - Computational Structural Biology Group, Utrecht University - Computational Structural Biology Group and Utrecht University - Computational Structural Biology Group
Downloads 35
39.

Search for Natural Alkaloids As SARS-CoV-2 Proteas and RdRp Inhibitors: A Docking-Based Study

Number of pages: 8 Posted: 27 Oct 2020
Working Paper Series
Maulana Abul Kalam Azad University of Technology and Malancha Shishu Shiksha Niketan
Downloads 35
40.

Nitrogen Diffusion in Vacancy-Rich Ferrite and Austenite, from First Principles to Applications

Number of pages: 15 Posted: 06 Oct 2020
Working Paper Series
University of Warwick - Advanced Steel Research Centre, WMG and University of Warwick - Advanced Steel Research Centre, WMG
Downloads 34
41.

Docking Based 3D-QSAR Modelling of the Thiophene Analogues as a PTP1B Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 05 Feb 2020 Last Revised: 07 Feb 2020
Working Paper Series
Sri Aurobindo Institute of Pharmacy and Department Of Pharmacy Banasthali Vidyapith
Downloads 33
42.

Machine Learning-Based Prediction Models for Formation Energies of Interstitial Atoms in HCP Crystals

Number of pages: 21 Posted: 22 Nov 2019
Working Paper Series
Sungkyunkwan University - School of Mechanical Engineering, Sungkyunkwan University - School of Mechanical Engineering, Kyungpook National University - Department of Physics Education, Yonsei University - Department of Mechanical Engineering, Yonsei University - Department of Computational Science and Engineering and Sungkyunkwan University - School of Mechanical Engineering
Downloads 33
43.

Mathematical Model to Predict the Characteristics of Polarization in Dielectric Materials: The Concept of Piezoelectrcity and Electrostriction

Chemistry International 5(3), 232-240, 2019
Number of pages: 9 Posted: 07 May 2020
Accepted Paper Series
Rivers State University of Science and Technology (RSUST)
Downloads 32
44.

Theory of History-Dependent Multi-Layer Generalized Stacking Fault Energy: A Modeling of the Micro-Substructure Evolution Kinetics in Chemically Ordered Medium-Entropy Alloys

Number of pages: 51 Posted: 01 Jul 2021
Working Paper Series
Osaka University - Department of Mechanical Science and Bioengineering, Kyoto University - Center for the Element Strategy Initiative for Structural Materials (ESISM), Osaka University - Department of Mechanical Science and Bioengineering, Osaka University - Department of Mechanical Science and Bioengineering and Osaka University - Department of Mechanical Science and Bioengineering
Downloads 32
45.

Cold Creep of Titanium: Analysis of Stress Relaxation Using Synchrotron Diffraction and Crystal Plasticity Simulations

Number of pages: 85 Posted: 26 Mar 2020
Working Paper Series
University of Oxford - Department of Materials, University of Oxford - Department of Materials, Safran Tech - Department of Materials and Process, University of Oxford - Department of Materials, University of Oxford - Department of Materials and University of Oxford - Department of Materials
Downloads 31
46.

Defects and Properties in Polymorph of ZnO

Number of pages: 50 Posted: 26 Oct 2020
Working Paper Series
Addis Ababa University
Downloads 31
47.

Enzyme Inhibitory Function and Phytochemical Profile of Inula Discoidea Plant Species with in Vitro Spectrophotometric Methods and in Silico Molecular Docking Analysis

Number of pages: 14 Posted: 29 Apr 2021
Working Paper Series
Mus Alparslan University - Department of Nursing, Dicle University, Bingol University, I?d?r University, I?d?r University, M S Ramaiah University of Applied Sciences and I?d?r University
Downloads 31
48.

Predicting Safety Information of Drugs Using Data Mining Technique

International Journal of Computer Engineering and Technology, 10(2), 2019, pp. 83-90
Number of pages: 8 Posted: 13 Mar 2020
Accepted Paper Series
Department of Computer Science, Sri Ramakrishna College of Arts and Science for Women, Coimbatore, India and Department of Computer Science, Sri Ramakrishna College of Arts and Science for Women, Coimbatore
Downloads 31
49.

Prediction of Liquid-Liquid Phase Separation Proteins Using Machine Learning

Number of pages: 32 Posted: 21 Jan 2020
Working Paper Series
Peking University - Center for Quantitative Biology, University of Chinese Academy of Sciences - College of Life Sciences, Peking University - Center for Quantitative Biology, University of Chinese Academy of Sciences - College of Life Sciences, Peking University - Center for Quantitative Biology and Peking University - Center for Quantitative Biology
Downloads 31
50.

A Giant Spin Molecule with Ninety-Six Parallel Unpaired Electrons

Number of pages: 8 Posted: 19 Nov 2020
Working Paper Series
Xi'an Jiaotong University (XJTU), Xi'an Jiaotong University (XJTU), Xi'an Jiaotong University (XJTU) - Frontier Institute of Science and Technology, Tohoku University, Bielefeld University of Applied Science and Xi'an Jiaotong University (XJTU) - Frontier Institute of Science and Technology
Downloads 30