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ChemRN: Modelling Chemical Properties (Topic)

1,408 Total downloads

Viewing: 1 - 42 of 42 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 300
2.

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 270
3.

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 59
4.

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 58
5.

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 56
6.

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 46
7.

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 45
8.

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
9.

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 37
10.

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 34
11.

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 32
12.

Prediction of Elastic Stresses in Porous Materials Using Fully Convolutional Networks

Number of pages: 13 Posted: 19 Oct 2020
Working Paper Series
San Jose State University, Electrical Engineering Department, San Jose State University and Electrical Engineering Department, San Jose State University
Downloads 29
13.

Computational and Experimental Investigations on the Evaporation Dynamics of Single and Array of Elongated Droplets

Number of pages: 41 Posted: 25 Nov 2021
Working Paper Series
Sabanci University - Faculty of Engineering and Natural Sciences (FENS), ASELSAN Inc., Sabanci University - Faculty of Engineering and Natural Sciences (FENS), University of Edinburgh - School of Engineering and Sabanci University - Faculty of Engineering and Natural Sciences (FENS)
Downloads 27
14.

Improved Performance of Nanotoxicity Prediction Models Using Automated Machine Learning

NANOTODAY-D-21-01586
Number of pages: 22 Posted: 17 Jan 2022
Working Paper Series
affiliation not provided to SSRN, Seoul National University - Department of Plastic and Reconstructive Surgery and Hanyang University - College of Natural Science
Downloads 27
15.

An Invertible Crystallographic Representation for General Inverse Design of Inorganic Crystals with Targeted Properties

Number of pages: 23 Posted: 08 Jun 2021
Working Paper Series
Singapore-MIT Alliance for Research and Technology (SMART), Singapore-MIT Alliance for Research and Technology (SMART), Korea Advanced Institute of Science and Technology (KAIST) - Department of Chemical and Biomolecular Engineering, Massachusetts Institute of Technology (MIT), National Institute for Materials Science (NIMS), Massachusetts Institute of Technology (MIT), Agency for Science, Technology and Research (A*STAR) - Institute of Materials Research and Engineering, National University of Singapore - Solar Energy Research Institute of Singapore (SERIS), Massachusetts Institute of Technology (MIT), National University of Singapore - Department of Chemical and Biomolecular Engineering, Shanghai University - Materials Genome Institute (MGI), National University of Singapore - Department of Mathematics, Agency for Science, Technology and Research (A*STAR) - Institute for Infocomm Research, Agency for Science, Technology and Research (A*STAR) - Institute of Materials Research and Engineering, Korea Advanced Institute of Science and Technology (KAIST) - Department of Chemical and Biomolecular Engineering and Massachusetts Institute of Technology (MIT)
Downloads 26
16.

A Comprehensive Review on the Significant Tools of Asphaltene Investigation. Analysis and Characterization Techniques and Computational Methods

Number of pages: 34 Posted: 17 Jul 2021
Working Paper Series
Amirkabir University of Technology and Amirkabir University of Technology
Downloads 25
17.

Noble Gas Bubbles in Bcc Metals: Ab Initio-Based Theory and Kinetic Monte Carlo Modeling

Number of pages: 41 Posted: 12 Feb 2021
Working Paper Series
Idaho National Laboratory - Department of Computational Mechanics and Materials, Idaho National Laboratory - Computational Mechanics and Materials Department, Idaho National Laboratory - Computational Mechanics and Materials Department, Idaho National Laboratory - Computational Mechanics and Materials Department, Idaho National Laboratory - Advanced Characterization Department and Idaho National Laboratory - Advanced Characterization Department
Downloads 25
18.

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 23
19.

Characterization of Two P-Type Hpge Detectors by Measurements and Monte Carlo Simulations

Number of pages: 14 Posted: 27 Dec 2021
Working Paper Series
Gazi University - Department of Physics and Gazi University - Department of Physics
Downloads 21
20.

Development of the Model and the Method for Determining the Influence of the Temperature of Gunpowder Gases in the Gun Barrel for Explaining Visualize of Free Carbon at Shot

Eastern-European Journal of Enterprise Technologies, 4(1(112), 41–53, 2021. doi:10.15587/1729-4061.2021.239150
Number of pages: 13 Posted: 06 Oct 2021
Accepted Paper Series
Odessa National Polytechnic University, Odessa National Polytechnic University, Odessa National Polytechnic University, Odessa National Polytechnic University, Institute of Naval Forces of the National University "Odessa Maritime Academy", National University "Odessa Maritime Academy" and Odess? Polytechnic State University
Downloads 21
21.

A Simple Mathematical Model for Establishing Isothermal Transformation Kinetics from Continuous Cooling Data

Number of pages: 21 Posted: 19 Feb 2020
Working Paper Series
Hanyang University - Division of Materials Science and Engineering, Hyundai Motor Group - Metallic Materials Research Lab, Hyundai Steel Company - R&D Center, Hyundai Motor Group - Metallic Materials Research Lab, Korea University of Science and Technology (UST) - High Temperature Energy Materials Research Center, Yonsei University - Department of Materials Science and Engineering and Hanyang University - Division of Materials Science and Engineering
Downloads 20
22.

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 19
23.

Artificial Neural Network-Based Predictions of Surface Electrocoalescence of Water Droplets in Hydrocarbon Media

Number of pages: 33 Posted: 13 Dec 2021
Working Paper Series
University of Texas at Austin - Walker Department of Mechanical Engineering, University of Texas at Austin - Walker Department of Mechanical Engineering, University of Texas at Austin - Walker Department of Mechanical Engineering and University of Texas at Austin - Walker Department of Mechanical Engineering
Downloads 19
24.

Understanding Mechanical Behavior of Metallic Foam with Hollow Struts Using the Hollow Pentagonal Dodecahedron Model

Number of pages: 18 Posted: 26 Jan 2020
Working Paper Series
Arizona State University (ASU) - Department of Mechanical Engineering, Arizona State University (ASU) - Department of Chemical Engineering, Arizona State University (ASU) - Department of Materials Science and Engineering, Soochow University - School of Rail Transportation, Arizona State University (ASU) - Department of Chemical Engineering and Arizona State University (ASU) - Department of Mechanical Engineering
Downloads 18
25.

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 (CityU) - Department of Materials Science and Engineering
Downloads 17
26.

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 16
27.

Study of the Kinetics of Arsenopyrite Dissolution in Nitric Acid Media by the Rotating Disk Method

Number of pages: 22 Posted: 10 Jan 2022
Working Paper Series
Ural Federal University, 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 and affiliation not provided to SSRN
Downloads 13
28.

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 12
29.

Liquid-Liquid Equilibria for Ternary Aqueous Mixture Containing Lactic Acid, Methyl Isobutyl Ketone at Elevated Temperatures

Number of pages: 32 Posted: 13 May 2022
Working Paper Series
National Taipei University of Technology and National Taipei University of Technology
Downloads 11
30.

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 10
31.

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
32.

Theoretical Analysis of the Fire Boundaries of Lithium-Ion Battery Eruption Gases Caused by Thermal Runaway According to the Thermal Ignition Theory

Number of pages: 29 Posted: 12 Feb 2021
Working Paper Series
Jilin University (JLU) - State Key Laboratory of Automotive Simulation and Control, Jilin University (JLU) - State Key Laboratory of Automotive Simulation and Control, Jilin University (JLU) - State Key Laboratory of Automotive Simulation and Control, Jilin University (JLU) - State Key Laboratory of Automotive Simulation and Control, Beihang University (BUAA) - Key Laboratory of Bio-inspired Smart Interfacial Science and Technology, Tsinghua University - State Key Laboratory of Automotive Safety and Energy and Tsinghua University - State Key Laboratory of Automotive Safety and Energy
Downloads 9
33.

Capturing Surface Complementarity in Proteins Using Unsupervised Learning and Robust Curvature Measure

Number of pages: 22 Posted: 12 Feb 2021
Working Paper Series
Indian Institute of Science Education and Research - Department of Chemistry and Indian Institute of Science Education and Research - Department of Chemistry
Downloads 7
34.
Downloads 6
35.

A Computational Mechanistic Study of the Hydrolytic Degradation of Three Common Pyrethroid Insecticides

Number of pages: 20 Posted: 06 Jul 2022
Working Paper Series
affiliation not provided to SSRN
Downloads 5
36.

Asymmetric Synthesis of Strained cis-Silyl-Boryl-Cyclopropanes by a Cu(I)-Catalyzed Borylative Cyclization of Silyl-Substituted Allyl Electrophiles

Number of pages: 193 Posted: 08 Nov 2021
Working Paper Series
Hokkaido University - Division of Applied Chemistry, Hokkaido University - Division of Applied Chemistry, Hokkaido University - Division of Applied Chemistry, Nippon Chemical Industrial Co., Ltd. and Hokkaido University - Division of Applied Chemistry
Downloads 5
38.

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 3
39.

Mass Independent Isotopic Fractionation: A Key to Plasma Chemistry

CHPHI-D-21-00166
Number of pages: 9 Posted: 27 Jan 2022
Working Paper Series
affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 3
40.

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
41.

Molecular Interactions Associated with Coagulation of Organic Pollutants by 2S Albumin of Plant Proteins: A Computational Approach

Adeleke, V.T.; Madlala, N.E.; Adeniyi, A.A.; Lokhat, D. Molecular Interactions Associated with Coagulation of Organic Pollutants by 2S Albumin of Plant Proteins: A Computational Approach. Molecules 2022, 27, 1685. https://doi.org/10.3390/molecules27051685
Number of pages: 21 Posted: 24 Jul 2022
Working Paper Series
Mangosuthu University of Technology
Downloads 1
42.

Effect of Reactant's Rotational Excitation on Stereodynamic Properties of C+Sh(V=0, J=0-40)→Cs+H Reaction Investigated with Quasi Classical Trajectory Method

Number of pages: 49 Posted: 24 May 2022
Working Paper Series
Shandong Jiaotong University, Shandong Jiaotong University, Shandong Jiaotong University, Shandong Jiaotong University and Shandong Normal University