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ChemRN: Modelling Chemical Properties (Topic)

999 Total downloads

Viewing: 1 - 28 of 28 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 294
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 213
3.

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 48
4.

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 43
5.

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
Downloads 38
6.

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 36
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 31
8.

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 28
9.

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 25
10.

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 25
11.

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 25
12.

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 - Computational Mechanics and Materials Department, 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 23
13.

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 19
14.

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 18
15.

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 18
16.

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 17
17.

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
18.

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 16
19.

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 13
20.

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
21.

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 9
22.

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
23.

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 5
24.

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 5
25.

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 4
27.

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
28.

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