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Computational & Theoretical Chemistry eJournal

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Viewing: 1 - 50 of 1,277 papers

1.

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 729
2.

Arduino Weighing Machine Using Load Cell and HX711 Module

Number of pages: 22 Posted: 15 Oct 2021
Working Paper Series
Kakatiya Institute of Technology and Science, Warangal
Downloads 698
3.

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 620
4.

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 308
5.

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 303
6.

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 288
7.

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 231
8.

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
Savitribai Phule Pune University (SPPU) - Department of Physics, Abeda Inamdar Senior College and Abeda Inamdar Senior College
Downloads 158
9.

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 135
10.

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
11.

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 123
12.

Monitoring Dermal Penetration and Permeation Kinetics of Topical Products; the Role of Raman Microspectroscopy

Number of pages: 21 Posted: 16 Feb 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, University College London, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 122
13.

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 116
14.

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
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 109
16.

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 101
17.

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 99
18.

In Silico Protein Engineering: Methods and Tools

Recent Trends in Science and Technology-2018 (ISBN: 9788192952130). pp. 73-80. https://doi.org/10.5281/zenodo.4729855
Number of pages: 8 Posted: 06 May 2021
Accepted Paper Series
Saarland University and Department of Bioinformatics, University of North Bengal
Downloads 92
19.

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 90
20.

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
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 87
22.

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 86
23.

An Improved Machine Learning Approach for Predicting Granular Flows

Number of pages: 45 Posted: 16 Feb 2022
Working Paper Series
affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 73
24.

Machine Learning-Enabled Development of High Performance Gradient-Index Phononic Crystals for Energy Focusing and Harvesting

Number of pages: 23 Posted: 27 Jul 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Korea University, Korea University - Department of Nano Bio Information Technology, affiliation not provided to SSRN, University of California Berkeley, Sungkyunkwan University and Korea Advanced Institute of Science and Technology (KAIST) - Department of Mechanical Engineering
Downloads 73
25.

QSAR Analysis and Molecular Docking Study of Pyrrolo- and Pyridoquinolinecarboxamides With Diuretic Activity

ScienceRise: Pharmaceutical Science, 3 (31), 19-20, 2021, doi: https://doi.org/10.15587/2519-4852.2021.234493
Number of pages: 9 Posted: 14 Jul 2021
Accepted Paper Series
National University of Pharmacy, National University of Pharmacy, V.N. Karazin Kharkiv National University, National University of Pharmacy, Danylo Halytsky Lviv National Medical University, National University of Pharmacy and National University of Pharmacy
Downloads 73
26.

Flexoelectric Energy Harvesting Using 2d Magnesiochromite (Mgcr2o4)

Number of pages: 16 Posted: 07 Apr 2022
Working Paper Series
Indian Institute of Technology Kharagpur, affiliation not provided to SSRN, Indian Institute of Technology (IIT), Kharagpur - Department of Metallurgical and Materials Engineering, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Indian Institute of Technology Kharagpur, Universidade Estadual de Campinas (UNICAMP) - Instituto de Física Gleb Wataghin and Indian Institute of Technology (IIT), Kharagpur - Department of Metallurgical and Materials Engineering
Downloads 71
27.

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 - Department of Mechanical Engineering
Downloads 71
28.

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 70
29.

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 69
30.

Quantum Computing

Electron Markets (2022). https://doi.org/10.1007/s12525-022-00570-y
Number of pages: 13 Posted: 30 Aug 2022
Accepted Paper Series
Institute of Information Management, Norwegian University of Science and Technology (NTNU), Massachusetts Institute of Technology (MIT), University of St. Gallen, University of St. Gallen and University of St. Gallen
Downloads 68
31.

Mathematical Modelling for Evaluation of Multi-Stage Flash Evaporator for Concentrating Na 2SO 4, H 2SO 4, ZnSO 4 and H 2O Mixture

Proceedings of the International Conference on Advances in Chemical Engineering (AdChE) 2020
Number of pages: 13 Posted: 12 Oct 2020
Working Paper Series
University of Petroleum and Energy Studies (UPES) and GRASIM Industries (Aditya Birla Group)
Downloads 65
32.

New Cu(Ii), Ni(Ii) and Zn(Ii) Mixed Ligand Complexes Containing N-Isonicotinamido-Thiophene-2-Carbaldimine and 2-Aminophenol: Access for Promising Antibacterial and Antioxidant Agents, Dft and Molecular Docking Investigation

Number of pages: 27 Posted: 22 Mar 2022
Working Paper Series
University of Rajshahi, University of Rajshahi, University of Rajshahi, affiliation not provided to SSRN, University of Rajshahi, University of Rajshahi and affiliation not provided to SSRN
Downloads 65
33.

Application of Integral Transform (Laplace and Shehu) in Chemical Sciences

D. P. Patil, Application Of Integral Transform (Laplace And Shehu) In Chemical Sciences, Aayushi International Interdisciplinary Research Journal , Special issue 88
Number of pages: 5 Posted: 16 Feb 2022
Working Paper Series
KRT Arts, BH Commerce and AM Science College Nashik - Department of Mathematics
Downloads 64
34.

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 64
35.

Lithium Difluoro(Bisoxalato) Phosphate-Based Multi-Salt Low Concentration Electrolytes for Wide-Temperature Lithium Metal Batteries: Experiments and Theoretical Calculations

Number of pages: 40 Posted: 18 Feb 2022
Working Paper Series
Hefei University of Technology, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Hefei University of Technology, affiliation not provided to SSRN, Hefei University of Technology and Hefei University of Technology
Downloads 64
36.

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 64
37.

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 59
38.

Deciphering the Non-Linear Impact of Al on Chemical Durability of Silicate Glass

Number of pages: 37 Posted: 01 Jul 2021
Working Paper Series
University of Montpellier - DES, ISEC, DE2D, University of Montpellier - DES, ISEC, DE2D, Université de Nantes - Laboratoire SUBATECH and University of Montpellier - DES, ISEC, DE2D
Downloads 57
39.

Machine Learning Predictions of Lithium-Ion Battery State-of-Health for Evtol Applications

Number of pages: 20 Posted: 07 May 2022
Working Paper Series
Capgemini Engineering, Capgemini Engineering, Capgemini Engineering, Capgemini Engineering and Capgemini Engineering
Downloads 57
40.

Synthesis, Spectroscopic Characterization and In-Silico Properties of the N-(2-Methoxy-Benzyl)-Acetamide Schiff Base

Number of pages: 32 Posted: 21 Mar 2022
Working Paper Series
Mother Teresa Women's University, University of Madras, University of Madras, Mother Teresa Women's University, Ondokuz Mayis University, Ondokuz Mayis University, Mother Teresa Women's University, Government Arts College (Autonomous) Karur, affiliation not provided to SSRN and Mother Teresa Women's University - Department of Chemistry
Downloads 57
41.

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 55
42.

Bilayer Graphene Kirigami

Number of pages: 28 Posted: 22 Jun 2022
Working Paper Series
Rio de Janeiro State University, Rio de Janeiro State University, Rio de Janeiro State University and Rio de Janeiro State University
Downloads 54
43.

Quantum Chemical Studies and Pharmacophore Modeling for Designing Novel Keap1 Antagonists that Enhance Nrf2 Mediated Neuroprotection

African Journal of Biological Sciences, Vol. 3, No. 2, April 2021, pp. 130-180.
Number of pages: 51 Posted: 06 May 2021
Accepted Paper Series
Department of Biotechnology, Ramaiah Institute of Technology, MSRIT Post, MSR Nagar, Bengaluru, Karnataka 560054, India.
Downloads 54
44.

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 53
45.

The Applications of Molecular Dynamics Simulation in Supercritical Carbon Dioxide: A Review

Number of pages: 108 Posted: 01 May 2022
Working Paper Series
Hunan University, Hunan University, Hunan University and Hunan University
Downloads 53
46.

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 52
47.

Phase Stability and Mechanical Properties of N-Metallic Carbides

Number of pages: 17 Posted: 07 Apr 2021
Working Paper Series
National University of Science and Technology MISiS, National University of Science and Technology MISiS, National University of Science and Technology MISiS and National University of Science and Technology MISiS
Downloads 51
48.

Design, Synthesis, in vitro Enzymatic Evaluations, Molecular Modeling, Molecular Dynamics, and ADMET Prediction of Thieno[2,3-B]Quinoline-Hydrazones as Novel Inhibitors for α-Glucosidase

Number of pages: 30 Posted: 08 Apr 2022
Working Paper Series
Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center, Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center, Islamic Azad University (IAU) - Department of Biology, Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center, Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center, affiliation not provided to SSRN, Payame Noor University, Tehran University of Medical Sciences, Tehran University of Medical Sciences, Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center, Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center, Tehran University of Medical Sciences - Department of Medicinal Chemistry and Tehran University of Medical Sciences - Endocrinology and Metabolism Research Center
Downloads 50
49.

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 50
50.

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 50