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Computational & Theoretical Chemistry eJournal

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Viewing: 1 - 50 of 236 papers

1.

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 286
2.

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 267
3.

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 228
4.

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 177
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 144
6.

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 131
7.

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
8.

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
9.

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 94
10.

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 77
11.

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 44
12.

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 39
13.

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 38
14.

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 38
15.

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 37
16.

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 35
17.

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 33
18.

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 33
19.

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 33
20.

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 33
21.

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 32
22.

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 32
23.

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 31
24.

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 30
25.

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 26
26.

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 25
27.

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 24
28.

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 21
29.

Quantum Chemical Modeling of Adsorption of Thiourea Derivatives, that Used as Inhibitors of Microbiological Corrosion on the Iron of St3s Grade of Steel

Bulletin of Science and Practice, No 7, 2017
Number of pages: 14 Posted: 18 Apr 2018
Accepted Paper Series
Immanuel Kant Baltic Federal University
Downloads 21
30.

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 20
31.

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 19
32.

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 19
33.

Counting Number of Microstates of DNA Interior of Shell by Using Number of Microstates of Graphene Brane Exterior Shell

Number of pages: 21 Posted: 27 Nov 2018
Working Paper Series
Guglielmo Marconi University
Downloads 18
34.

Semi-Supervised Learning Approaches to Class Assignment in Ambiguous Microstructures

Number of pages: 26 Posted: 10 Dec 2019
Working Paper Series
Texas A&M University - Department of Materials Science and Engineering, Texas A&M University - Department of Materials Science and Engineering, Texas A&M University - Department of Electrical Engineering, Texas A&M University - Department of Electrical Engineering and Texas A&M University - Department of Materials Science and Engineering
Downloads 18
35.

Cheminformatics Tools for Analyzing and Designing Optimized Small Molecule Collections and Libraries

Number of pages: 45 Posted: 30 May 2019
Working Paper Series
Harvard University - Department of Systems Biology, University of Cincinnati - Division of Biostatistics and Bioinformatics, Harvard University - Department of Systems Biology, Novartis Institutes for Biomedical Research, Novartis Institutes for Biomedical Research, University of Cincinnati - Division of Biostatistics and Bioinformatics, Dana-Farber Cancer Institute - Department of Cancer Biology, Dana-Farber/Harvard Cancer Center - Department of Cancer Biology, Novartis Institutes for Biomedical Research and Harvard University - Department of Systems Biology
Downloads 17
36.

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 17
37.

The Logic of Behavior of Atoms

Number of pages: 9 Posted: 22 Feb 2018
Working Paper Series
Semnan Univesity - Department of Mathematics, Semnan Univesity - Department of Mathematics and Shahid Beheshti University - ISPR Lab
Downloads 17
38.

A Randomized Exhaustive Propositionalization Approach for Molecule Classification

INFORMS Journal on Computing, Volume 23, Issue 3, Summer 2011, pp. 331-345 , University of Alberta School of Business Research Paper No. 2013-1099
Number of pages: 27 Posted: 02 Jul 2013 Last Revised: 22 Jan 2014
Accepted Paper Series
Santa Clara University - Information Systems and Analytics, University of Colorado at Boulder - Leeds School of Business, Array BioPharma, Inc. and Independent
Downloads 16
39.

Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I

Number of pages: 57 Posted: 31 Jul 2019
Working Paper Series
Arizona State University (ASU), City College of New York, University of Illinois at Urbana-Champaign, University of Lorraine, University of Illinois at Urbana-Champaign - Center for Biophysics and Computational Biology, City College of New York, Institute of Science and Technology (IST) Austria, University of Lorraine and Arizona State University (ASU) - School of Molecular Sciences

Multiple version iconThere are 2 versions of this paper

Downloads 16
40.

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 16
41.

Optimization Scheme of the Orientation Relationship from Crystallographic Statistics of Variants and its Application to Lath Martensite

Number of pages: 48 Posted: 01 Jun 2020
Working Paper Series
Shanghai Jiao Tong University (SJTU) - School of Materials Science and Engineering, Shanghai Jiao Tong University (SJTU) - Institute of Materials Modification and Modelling, Shanghai Jiao Tong University (SJTU) - Institute of Materials Modification and Modelling, Shanghai Jiao Tong University (SJTU), Shanghai Jiao Tong University (SJTU) - School of Materials Science and Engineering and Shanghai Jiao Tong University (SJTU) - Institute of Materials Modification and Modelling
Downloads 16
42.

Preliminary investigation of drug re-purposing as a direction towards anti-Leishmanial drug discovery

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 03 Feb 2020
Working Paper Series
BITS, Birla Institute of Technology and Science (BITS), Birla Institute of Technology and Science (BITS) and Birla Institute of Technology and Science (BITS)
Downloads 15
43.

The Organic Compounds as Inhibitors of Fungal Corrosion of Steel: Quantum Chemical Modeling of Inhibitor Protection

The organic compounds as inhibitors of fungal corrosion of steel: quantum chemical modeling of inhibitor protection. Bulletin of Science and Practice, (4), 10–21, 2017
Number of pages: 12 Posted: 12 May 2018
Accepted Paper Series
Immanuel Kant Baltic Federal University and Immanuel Kant Baltic Federal University
Downloads 15
44.

Application of Molecular Modeling Study in Discovery of Various Types of Novel Lead Compounds

Number of pages: 6 Posted: 09 May 2020
Working Paper Series
Swami Vivekanand Subharti University, Meerut, India and Swami Vivekanand Subharti University, Meerut, India
Downloads 14
45.

Magnetic Moment of an Electron, its Spin and de Broglie Oscillations

Number of pages: 6 Posted: 02 Oct 2019
Working Paper Series
Independent and Independent
Downloads 14
46.

Electron Delocalization of Metal Electrons in Fe Complexes by Positronium Reactions

Science Direct Working Paper No S1574-0331(04)70363-X
Number of pages: 7 Posted: 01 Jun 2017 Last Revised: 16 Dec 2017
Working Paper Series
Polytechnic University of Milan - Dipartimento Ingegneria Nucleare and Polytechnic University of Milan - Dipartimento Ingegneria Nucleare
Downloads 13
47.

Long-Range Regulation Of Neurodegenerative Self-Assembly In Partially Folded Amyloid-Forming Helical Peptides (Poster)

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 20 Feb 2020
Working Paper Series
University of Limerick, University of Limerick and University of Limerick
Downloads 13
48.

Radiation Effect on BCC Fe Nanoparticle with Varying Radiation Energy by Molecular Dynamics Simulation

Number of pages: 26 Posted: 17 Jul 2020
Working Paper Series
Department of Physics, University of Idaho, Department of Physics, University of Idaho and University of Idaho - Department of Physics
Downloads 13
49.

Accelerated Modeling of Interfacial Phases in the Ni-Bi System with Machine Learning Interatomic Potential

Number of pages: 24 Posted: 27 Jan 2020
Working Paper Series
Moscow State University - Department of Chemistry, Moscow State University - Department of Chemistry, Moscow State University - Department of Geology, Moscow State University - Department of Chemistry, Moscow State University - Department of Chemistry and Moscow State University - Department of Chemistry
Downloads 12
50.

Amino Acid Assisted Chemical Catalytic Computing Device

Science Direct Working Paper No S1574-0331(04)70002-8
Number of pages: 7 Posted: 02 Jun 2017 Last Revised: 06 Jan 2018
Working Paper Series
Hoffmann-La Roche, Inc.
Downloads 12