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Computational & Theoretical Chemistry eJournal

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Viewing: 1 - 50 of 59 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 281
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 231
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 132
4.

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
5.

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 121
6.

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 109
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 101
8.

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 73
9.

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 37
10.

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 31
11.

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 30
12.

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 29
13.

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 29
14.

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 23
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 22
16.

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 21
17.

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, Harvard University - 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
18.

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 17
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 16
20.

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 14
21.

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 14
22.

Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I

CHEMJOURNAL-D-19-00691
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
Downloads 13
23.

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 13
24.

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
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 13
26.

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 12
27.

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 11
28.

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
Research Institute for Astronomy and Astrophysics of Maragha (RIAM)
Downloads 10
29.

Additivity Rule (or Sum Rule) as a Prognostic Tool for Energy Value of Highest Occupied Molecular Orbital (or HOMO) of Organic Molecule

Number of pages: 6 Posted: 11 Jun 2019
Working Paper Series
Immanuel Kant Baltic Federal University and Immanuel Kant Baltic Federal University
Downloads 9
30.

Data Mining of Toxic Chemicals and Database-Based Toxicity Prediction

Science Direct Working Paper No S1574-0331(04)70492-0
Number of pages: 7 Posted: 25 May 2017 Last Revised: 23 Dec 2017
Working Paper Series
Peking University - Institute of Physical Chemistry & College of Chemistry and Molecular Engineering and Peking University - Center for Quantitative Biology
Downloads 9
31.

3d and 4d Molecular Models Derived from the Ideal Symmetry Method. Prediction of Alkanes Normal Boiling Points

Science Direct Working Paper No S1574-0331(04)70075-2
Number of pages: 19 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Working Paper Series
Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería, Vostok Holding Innovation Company and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 8
32.

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 8
33.

Two-Dimensional Electronic Spectroscopy Reveals the Spectral Dynamics of Förster Resonance Energy Transfer

Number of pages: 54 Posted: 29 Jan 2019
Working Paper Series
New York University (NYU) - Department of Chemistry, New York University (NYU) - Department of Chemistry, New York University (NYU) - Department of Chemistry, New York University (NYU) - Department of Chemistry, New York University (NYU) - Department of Chemistry, New York University (NYU) - Department of Chemistry, NYU Shanghai, NYU Shanghai, Concordia College - Department of Chemistry and New York University (NYU) - Department of Chemistry
Downloads 8
34.

First-Principle Calculations of Electronic Structure of the (3,3), (4,4), (5,0) and (6,0) Single-Wall Carbon Nanotubes

Journal of Industrial Engineering Research, 1(4) July 2015, Pages: 28-32
Number of pages: 5 Posted: 10 Jul 2017
Accepted Paper Series
University of Babylon and University of Babylon
Downloads 7
35.

Ab Initio Computation of Molecular Singlet-Triplet Energy Differences Using Auxiliary Field Monte Carlo

Science Direct Working Paper No S1574-0331(04)70424-5
Number of pages: 6 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry
Downloads 6
36.

Born-Oppenheimer Invariants Along Nuclear Configuration Paths

Science Direct Working Paper No S1574-0331(04)70227-1
Number of pages: 4 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Working Paper Series
Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry
Downloads 6
37.

Complete Spreading of Liquid Droplets on Heterogeneous Substrates: Simulations and Experiments

Science Direct Working Paper No S1574-0331(04)70337-9
Number of pages: 21 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Materia Nova, Université de Mons-Hainaut - Centre de Recherche en Mod´elisation Moleculaire, Université de Mons-Hainaut - Centre de Recherche en Mod´elisation Moleculaire, Université de Mons-Hainaut - Laboratoire de Chimie Organique and Université de Mons-Hainaut - Centre de Recherche en Mod´elisation Moleculaire
Downloads 6
38.

Informatics as a Branch in Indian Academics with Case of Private Universities: Emphasizing Biological Information Sciences

Current Trends in Biotechnology and Chemical Research, 7(1-2), 37-42. ISSN 2249-4073
Number of pages: 6 Posted: 06 Mar 2018
Accepted Paper Series
Raiganj University and Srinivas University
Downloads 6
39.

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 6
40.

Prediction of Liquid-Liquid Phase Separation Proteins Using Machine Learning

ISCIENCE-D-20-00003
Number of pages: 32 Posted: 08 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 6
41.

Structure Transformations in Broken Symmetry Groups—Abstraction and Visualization

Symmetry 2018, 10(10), 440
Number of pages: 12 Posted: 15 Jan 2019
Accepted Paper Series
Russian Presidential Academy of National Economy and Public Administration (RANEPA), Russian Presidential Academy of National Economy and Public Administration (RANEPA) - Vladimir Branch, Vladimir State University and Russian Presidential Academy of National Economy and Public Administration (RANEPA)
Downloads 6
42.

Towards the Second Edition of the Book “QSAR-Mapping and SBGN-Mapping for Biological Samples (Lecture Course and Special Practicum)”

Number of pages: 13 Posted: 02 Oct 2019
Working Paper Series
Semenov Institute of Chemical Physics
Downloads 6
43.

Aromatic Hydrocarbons, Diamonds, and Fullerenes in Interstellar Space: Puzzles to Be Solved by Laboratory and Theoretical Astrochemistry

Science Direct Working Paper No S1574-0331(04)70507-X
Number of pages: 33 Posted: 24 May 2017 Last Revised: 23 Dec 2017
Working Paper Series
Ohio State University (OSU) - Astronomy Department
Downloads 5
44.

Grain Growth Stagnation in Thin Films Due to Shear-Coupled Grain Boundary Migration

Number of pages: 16 Posted: 20 Dec 2019
Working Paper Series
Technion-Israel Institute of Technology - Department of Materials Science and Engineering and City University of Hong Kong (CityUHK) - Department of Materials Science and Engineering
Downloads 5
45.

How Chemistry Computes: Language Recognition by Non-Biochemical Chemical Automata

Number of pages: 60 Posted: 07 May 2019
Working Paper Series
Repsol Technology Center and Harvard University - Department of Earth and Planetary Sciences
Downloads 5
46.

An Improved Qspr Modeling of Hydrocarbon Dipole Moments

Science Direct Working Paper No S1574-0331(04)70189-7
Number of pages: 12 Posted: 07 Jun 2017 Last Revised: 06 Jan 2018
Working Paper Series
Scientifical Research Institute, Vostok Holding Innovation Company, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4
47.

Analysis of Experimental Heats of Dilution of Aqueous Solutions of Nabph by Use of the Mean Spherical Approximation and Molecular Dynamics Simulations

Science Direct Working Paper No S1574-0331(04)70230-1
Number of pages: 31 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Working Paper Series
Laboratoire d’Electrochimie des Solutions - Faculté des Sciences, Laboratoire d’Electrochimie des Solutions - Faculté des Sciences and Université Louis Pasteur - Laboratoire MSM
Downloads 4
48.

Application of Quantitative Structure-Retention Relationships (Qsrr) to a Set of Organic Bromo and Nitrile Derivatives

Science Direct Working Paper No S1574-0331(04)70395-1
Number of pages: 13 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4
49.

Activity-Dependent Model of Axonal Targeting in the Developing Olfactory Bulb Driven by Population Coded Chemosensor Input

Science Direct Working Paper No S1574-034X(04)70272-0
Number of pages: 8 Posted: 05 Jun 2017 Last Revised: 16 Nov 2018
Working Paper Series
University of Leicester - Department of Engineering, Tufts University - Department of Chemistry, Tufts University - Department of Chemistry and University of Leicester - Department of Engineering
Downloads 3
50.

Density Functional Analysis of the Isomers of 3,6-Diphenyl-1, 2, 4, 5-Tetroxane Molecule

Science Direct Working Paper No S1574-0331(04)70080-6
Number of pages: 7 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Working Paper Series
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA
Downloads 3