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Computational & Theoretical Chemistry eJournal

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Viewing: 1 - 39 of 39 papers

1.

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 201
2.

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: 27 Nov 2017
Accepted Paper Series
Bucharest Polytechnic University - 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, Texas A&M University - Department of Civil Engineering and Bucharest Polytechnic University - ARoTMM-IFToMM
Downloads 122
3.

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
Bucharest Polytechnic University - 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 Bucharest Polytechnic University - ARoTMM-IFToMM
Downloads 114
4.

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 Bucharest Polytechnic University - ARoTMM-IFToMM
Downloads 88
5.

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
Bucharest Polytechnic University - 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 Bucharest Polytechnic University - ARoTMM-IFToMM
Downloads 88
6.

Nano Energy

ENGEVISTA, V. 19, N.2 , p. 267-292, Maio 2017
Number of pages: 26 Posted: 27 Nov 2017
Accepted Paper Series
Bucharest Polytechnic University - ARoTMM-IFToMM, Bucharest Polytechnic University - ARoTMM-IFToMM, Advanced Material Lab - Department of Architecture and Industrial Design and Advanced Material Lab - Department of Architecture and Industrial Design
Downloads 64
7.

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 27
8.

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 20
9.

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 18
10.

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 17
11.

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 - Leavey School of Business, University of Colorado at Boulder - Leeds School of Business, Array BioPharma, Inc. and Independent
Downloads 12
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 11
13.

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 11
14.

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 10
15.

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 - Institute of Physical Chemistry & College of Chemistry and Molecular Engineering
Downloads 9
16.

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
17.

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

Number of pages: 45 Posted: 24 Jul 2018
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 6
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 6
19.

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 Institute of Management Studies, Srinivas University, INDIA
Downloads 5
20.

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 5
21.

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 4
22.

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 4
23.

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 4
24.

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 3
25.

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 3
26.

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 3
27.

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 3
28.

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
29.

Fast Computation of Cross-Validated Properties in Full Linear Leave-Many-Out Procedures

Science Direct Working Paper No S1574-0331(04)70421-X
Number of pages: 21 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
University of Girona
Downloads 3
30.

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 3
31.

Amelorate Qspr Study of Alkyl Hydroperoxides

Science Direct Working Paper No S1574-0331(04)70459-2
Number of pages: 8 Posted: 30 May 2017 Last Revised: 23 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 2
32.

Analytical Potential Energy Function Calculation for Ground State Σ of Lacl

Science Direct Working Paper No S1574-0331(04)70819-X
Number of pages: 8 Posted: 23 May 2017 Last Revised: 30 Dec 2017
Working Paper Series
Tsinghua University - Center for Astrophysics and Tsinghua University - Center for Astrophysics
Downloads 2
33.

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 2
34.

Application of Quantitative Structure-Retention Relationships to Calculate Chromatographic Retention Times of O-Acetylphenyl Esters

Science Direct Working Paper No S1574-0331(04)70083-1
Number of pages: 24 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Working Paper Series
affiliation not provided to SSRN, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, 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 2
35.

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 2
36.

Augmented Lagrangian Method for Order-N Electronic Structure

Science Direct Working Paper No S1574-0331(04)70428-2
Number of pages: 4 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Hebrew University of Jerusalem - Department of Physical Chemistry and Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry
Downloads 1
37.

Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70462-2
Number of pages: 12 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Working Paper Series
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
Downloads 1
38.

The Semantic Grid and Chemistry: Experiences with CombeChem

Journal of Web Semantics First Look
Number of pages: 22 Posted: 10 Jul 2018
Working Paper Series
University of Southampton - Department of Electronics and Computer Science, University of Southampton - School of Chemistry, University of Southampton - School of Chemistry, University of Southampton - School of Electronics and Computer Science (ECS), University of Southampton - School of Electronics and Computer Science (ECS) and University of Southampton - School of Electronics and Computer Science (ECS)
Downloads 1
39.

Lumped Modeling of Carbon Nanotubes for M/NEMS Simulation

Posted: 27 Jul 2017
Working Paper Series
Purdue University and Purdue University