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ChemRN: Molecular Mechanics Calculations (Topic)

1,743 Total downloads

Viewing: 1 - 50 of 130 papers

1.

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
2.

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
3.

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
4.

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
5.

Introducing Black Oil Thermodynamics into the Lattice Boltzmann Method

Number of pages: 29 Posted: 07 May 2022
Working Paper Series
affiliation not provided to SSRN and The Pennsylvania State University
Downloads 48
6.

Computational Modelling of the Local Structure and Thermophysical Properties of Ternary Mgcl2-Nacl-Kcl Salt for Thermal Energy Storage Applications

Number of pages: 21 Posted: 18 Mar 2022
Working Paper Series
Universidad Complutense de Madrid (UCM) - Chemical Engineering and Materials Department, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 43
7.

Molecular Docking and Molecular Dynamic Simulation of Andrographoilde and HDAC2 Inhibitor an Approach to Manage for Beta Thalassemia

Number of pages: 21 Posted: 10 Jun 2022
Working Paper Series
Chhattisgarh Swami Vivekanand Technical University, Chhattisgarh Swami Vivekanand Technical University, University of Rostock and Chhattisgarh Swami Vivekanand Technical University
Downloads 41
8.

Zincophilic Polymer Semiconductor as Multifunctional Protective Layer Enables Dendrite-Free Zinc Metal Anodes

Number of pages: 35 Posted: 20 Jul 2022
Working Paper Series
Nanjing University of Aeronautics and Astronautics, Tongji University, Jiangsu University, Jiangsu University, Jiangsu University, Nanjing University of Aeronautics and Astronautics, Nanjing University of Aeronautics and Astronautics, Beijing University of Chemical Technology, affiliation not provided to SSRN, affiliation not provided to SSRN, Nanjing University of Aeronautics and Astronautics, Nanjing University of Aeronautics and Astronautics and National University of Singapore (NUS)
Downloads 40
9.

Theory of History-Dependent Multi-Layer Generalized Stacking Fault Energy: A Modeling of the Micro-Substructure Evolution Kinetics in Chemically Ordered Medium-Entropy Alloys

Number of pages: 51 Posted: 01 Jul 2021
Working Paper Series
Osaka University - Department of Mechanical Science and Bioengineering, Osaka University - Department of Mechanical Science and Bioengineering, Osaka University - Department of Mechanical Science and Bioengineering, Osaka University - Department of Mechanical Science and Bioengineering and Osaka University - Department of Mechanical Science and Bioengineering
Downloads 36
10.

Effect of Different Manufacturing Methods on Polyamide Reverse-Osmosis Membranes for Desalination: Insights from Molecular Dynamics Simulations

Number of pages: 38 Posted: 09 Aug 2022
Working Paper Series
University of Connecticut, University of Connecticut and University of Connecticut - Department of Mechanical Engineering
Downloads 34
11.

Effects of Moisture and Synthesis-Derived Contaminants on the Mechanical Properties of Graphene Oxide: A Molecular Dynamics Investigation

Number of pages: 26 Posted: 21 May 2022
Working Paper Series
affiliation not provided to SSRN, Argonne National Laboratory - Center for Nanoscale MaterialsThe Pennsylvania State University - Department of Physics, Department of Chemistry and affiliation not provided to SSRN
Downloads 33
12.

No Adsorption on the Os, IR, and Pt Embedded Tri-S-Triazine Based Graphitic Carbon Nitride: A DFT Study

Number of pages: 26 Posted: 09 Dec 2021
Working Paper Series
Indian Institute of Technology Kharagpur and Indian Institute of Technology Kharagpur
Downloads 33
13.

Co2 Capture and its Electrochemical Reduction in Deep Eutectic Solvents: An Experimental and Molecular Dynamics Simulation Study

Number of pages: 20 Posted: 29 Sep 2022
Working Paper Series
Indian Institute of Technology Delhi, Indian Institute of Technology Delhi, Aligarh Muslim University (AMU) - Aligarh Muslim University and Indian Institute of Technology Delhi
Downloads 32
14.

Lattice Dynamical and Thermodynamic Properties Study of Ceria Using Density Functional Theory and Hubbard Correction

Number of pages: 12 Posted: 05 May 2022
Working Paper Series
affiliation not provided to SSRN and Wachemo University
Downloads 32
15.

Small Field Output Factor Measurement and Verification for Cyberknife Robotic Radiotherapy and Radiosurgery System Using 3D Polymer Gel, Ionization Chamber, Diode, Diamond and Scintillator Detectors, Gafchromic Film and Monte Carlo Simulation

Number of pages: 17 Posted: 08 Apr 2022
Working Paper Series
King Faisal Specialist Hospital and Research Centre - Biomedical Physics Department, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Universiti Sains Malaysia (USM) - Universiti Sains Malaysia and affiliation not provided to SSRN
Downloads 32
16.

Molecular-Scale Investigation on Relationship between Thermal Conductivity and the Structure of Crosslinked Epoxy Resin

Number of pages: 36 Posted: 26 May 2022
Working Paper Series
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 30
17.

Polymer-Ion Interactions in a Pvdf@Ionic Liquid Polymer Electrolytes: A Combined Experimental and Computational Study

Number of pages: 39 Posted: 23 Mar 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Federal University of Minas Gerais and affiliation not provided to SSRN
Downloads 28
18.

Radiation Effect on BCC Fe Nanoparticle with Varying Radiation Energy by Molecular Dynamics Simulation

Number of pages: 26 Posted: 17 Jul 2020
Working Paper Series
Department of Physics, University of Idaho, Department of Physics, University of Idaho and University of Idaho - Department of Physics
Downloads 28
19.

The Viscosity of Liquid Ethene: Measurement and Molecular Dynamic Simulation

Number of pages: 30 Posted: 12 Sep 2022
Working Paper Series
Chinese Academy of Sciences (CAS) - Technical Institute of Physics and Chemistry, Guangdong University of Technology - School of Materials and Energy, Chinese Academy of Sciences (CAS) - Technical Institute of Physics and Chemistry, Chinese Academy of Sciences (CAS) - Technical Institute of Physics and Chemistry, Chinese Academy of Sciences (CAS) - Technical Institute of Physics and Chemistry, Chinese Academy of Sciences (CAS) - Technical Institute of Physics and Chemistry and Chinese Academy of Sciences (CAS) - Technical Institute of Physics and Chemistry
Downloads 27
20.

Tunnels Connect Lipid Bilayer to Occluded Odorant-Binding Sites of Insect Olfactory Receptor

Number of pages: 21 Posted: 16 May 2022
Working Paper Series
The University of Texas at San Antonio and The University of Texas at San Antonio
Downloads 25
21.

Modeling of Polystyrene Degradation Using Kinetic Monte Carlo

Number of pages: 33 Posted: 08 Jul 2022
Working Paper Series
Federal University of Rio de Janeiro, Pontifical Catholic University of Rio de Janeiro and Federal University of Rio de Janeiro
Downloads 24
22.

Probing Strong Steric Hindrance Effects in Aqueous Alkanolamines for Co2 Capture from First Principles

Number of pages: 25 Posted: 11 Jul 2022
Working Paper Series
The University of Texas at Austin, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN and The University of Texas at Austin

Multiple version iconThere are 2 versions of this paper

Downloads 23
23.

Atomistic Modeling of Tensile Deformation and Fracture of Carbon Fibers: Nanoscales Stress Redistribution, Effect of Local Structural Characteristics and Nanovoids

Number of pages: 48 Posted: 09 Sep 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 22
24.

Coupling of the Finite Element Method (FEM) to the Probabilistic Transformation Method (PTM) in Order to Dimension Lattice Structures

Number of pages: 18 Posted: 13 Apr 2022
Working Paper Series
University of Maroua - Department of the Renewable Energies, Ngaoundere University, University of Bamenda and University of Maroua
Downloads 22
25.

Investigation of Dynamic Impact Responses of Layered Polymer-Graphene Nanocomposites Using Coarse-Grained Molecular Dynamics Simulations

Number of pages: 23 Posted: 05 Sep 2022
Working Paper Series
Clemson University, Clemson University and Clemson University
Downloads 22
26.

Enhanced Thermophysical Properties of Water-Based Single and Hybrid Metallic Nanofluids: Insights from Equilibrium Molecular Dynamics

Number of pages: 21 Posted: 04 Aug 2022
Working Paper Series
University of Kalyani, University of Kalyani, University of Kalyani and Tohoku University
Downloads 21
27.

Exploring the Mechanism of Compromised Thermostability of Aromatic L-Amino Acid Decarboxylase from Bacillus Atrophaeus Through Comparative Molecular Dynamics Simulations

Number of pages: 23 Posted: 03 Sep 2022
Working Paper Series
Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, affiliation not provided to SSRN, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology, affiliation not provided to SSRN, Nanjing University - State Key Laboratory of Pharmaceutical Biotechnology and affiliation not provided to SSRN
Downloads 21
28.

Sorption in C-S-H at the Molecular Scale: Disjoining Pressure, Effective Interactions, Hysteresis, and Cavitation

Number of pages: 40 Posted: 12 Aug 2022
Working Paper Series
affiliation not provided to SSRN, Ecole Normale Supérieure Paris-Saclay and affiliation not provided to SSRN
Downloads 21
29.

Benzo[d]Thiazole-2-Carboxamides/Carbanilides as New Anti-TB Chemotypes Inhibiting the Mycobacterial ATP-Phosphoribosyl Transferase (HisG)

Number of pages: 36 Posted: 06 Jun 2022
Working Paper Series
Government of India - National Institute of Pharmaceutical Education and Research, Government of India - National Institute of Pharmaceutical Education and Research, Indian Institute of Technology Bombay, Indian Institute of Technology Bombay, Government of India - National Institute of Pharmaceutical Education and Research, Birla Institute of Technology & Science (BITS), Pilani - Department of Pharmacy and Indian Institute of Technology Bombay
Downloads 20
30.

Interface Dislocations and Grain Boundary Disconnections Using Smith Normal Bicrystallography

Number of pages: 22 Posted: 17 Jun 2022
Working Paper Series
University of Illinois at Urbana-Champaign - Department of Mechanical Science and Engineering, Clemson University and University of Miami
Downloads 20
31.

Voltammetric Analysis and Molecular Dynamics Approach for the Interaction of Zopiclone on Electrochemically Reduced Graphene Oxide Modified Electrode

Number of pages: 18 Posted: 23 Mar 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Rice University, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 20
32.

Atomic Insights into Mechanisms of Carbon Coating on Titania Nanoparticle During Flame Synthesis

Number of pages: 30 Posted: 04 Jun 2022
Working Paper Series
University College London, University of Duisburg-Essen, RWTH Aachen University and University College London
Downloads 19
33.

Interfacial Molecular Dynamics Calculation and Experimental Verification for Pre-Evaluating Triboelectric Characteristics

Number of pages: 21 Posted: 23 Mar 2022
Working Paper Series
affiliation not provided to SSRN, Guangxi University, Dalian Maritime University, affiliation not provided to SSRN, Shanghai Jiao Tong University (SJTU), affiliation not provided to SSRN, Shanghai Jiao Tong University (SJTU), Guangxi University, affiliation not provided to SSRN, affiliation not provided to SSRN, Guangxi University and Shanghai Jiao Tong University (SJTU)
Downloads 19
34.

Is Stokes−Einstein Relation Valid for the Description Of Intra-Diffusivity of Hydrogen and Oxygen in Liquid Water?

Number of pages: 36 Posted: 15 Jun 2022
Working Paper Series
affiliation not provided to SSRN and Delft University of Technology
Downloads 19
35.

Theoretical Investigation of Asymmetric Light Interfaces for Increasing Optical Efficiency of Luminescent Solar Concentrators Via Integration of Finite Element Simulation Results with Monte Carlo Ray Tracing

Number of pages: 22 Posted: 31 Aug 2022
Working Paper Series
Rensselaer Polytechnic Institute (RPI) - Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute (RPI) - Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute (RPI) - Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute (RPI) - Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute (RPI) and Rensselaer Polytechnic Institute (RPI) - Department of Mechanical, Aerospace and Nuclear Engineering
Downloads 19
36.

Bayesian Tuned Kinetic Monte Carlo Modeling of Polystyrene Pyrolysis: Unraveling the Pathways to Monomer, Dimers, and Trimers of Polystyrene

Number of pages: 46 Posted: 03 Sep 2022
Working Paper Series
Ghent University, Ghent University, Ghent University, Ghent University, Ghent University, Ghent University and Universiteit Gent
Downloads 18
37.

Commissioning of A Synchrotron-Based Proton Beam Therapy System for Use with a Monte Carlo Treatment Planning System

Number of pages: 31 Posted: 13 Jun 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, 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, affiliation not provided to SSRN, affiliation not provided to SSRN, University of Navarra and University of Navarra
Downloads 18
38.

Microdosimetric Analysis for Boron Neutron Capture Therapy Via Monte Carlo Track Structure Simulation with Modified Lithium Cross-Sections

Number of pages: 18 Posted: 02 Nov 2022
Working Paper Series
Nanjing University of Aeronautics and Astronautics, Nanjing University of Aeronautics and Astronautics, University of California San Francisco, Nanjing University of Aeronautics and Astronautics, University of California San Francisco, University of Pavia, Nanjing University of Aeronautics and Astronautics and Nanjing University of Aeronautics and Astronautics
Downloads 18
39.

A molecular mechanics (MMFF94s) study of NaCl clusters and their solvation in water

Number of pages: 25 Posted: 20 May 2022
Working Paper Series
University of East London and University of East London
Downloads 17
40.
Downloads 17
41.

Design, Synthesis and Cholinesterase Inhibitory Activity of New Dispiro Pyrrolidine Derivatives

Number of pages: 34 Posted: 13 May 2022
Working Paper Series
Universiti Sains Malaysia (USM) - Universiti Sains Malaysia, Universiti Sains Malaysia (USM) - Universiti Sains Malaysia, affiliation not provided to SSRN, Universiti Sains Malaysia (USM) - Universiti Sains Malaysia, affiliation not provided to SSRN, Universiti Sains Malaysia (USM) - Universiti Sains Malaysia, Universiti Sains Malaysia (USM) - Universiti Sains Malaysia, Université d'Abomey-Calavi - Ecole Polytechnique and Universiti Sains Malaysia (USM) - Universiti Sains Malaysia
Downloads 17
42.

Pseudoelastic Deformation in Refractory (MoW) 85Zr 7.5(TaTi) 7.5 High-Entropy Alloy

Number of pages: 27 Posted: 01 Jul 2021
Working Paper Series
Iowa State University - Ames Laboratory, U.S. Department of Energy, Iowa State University - Ames Laboratory, U.S. Department of Energy, Texas A&M University - Department of Materials Science and Engineering, Iowa State University - Department of Aerospace Engineering, University of Tennessee, Knoxville - Department of Material Science and Engineering, Lehigh University - Department of Mechanical Engineering and Mechanics, Texas A&M University - Department of Materials Science and Engineering and Iowa State University - Ames Laboratory, U.S. Department of Energy
Downloads 17
43.

On the Capture of Common Gaseous Pollutants in Indoor Environment

Number of pages: 25 Posted: 21 May 2022
Working Paper Series
Chongqing University, affiliation not provided to SSRN, affiliation not provided to SSRN, Chongqing University, Hebei University of Science and Technology and affiliation not provided to SSRN
Downloads 16
44.

Experimental and Monte Carlo Based Study of Different Microdosimetric Quantities at Mixed Radiation Environments of Nuclear Reactor, Reprocessing Facility and D-D Accelerator

Number of pages: 27 Posted: 15 Apr 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 15
45.

Mechanism of Aluminum Element Segregation in As-Cast Medium-Entropy Alloy Crconial0.014: A Hybrid Md/Mc Simulation and Experimental Study

Number of pages: 26 Posted: 08 Nov 2022
Working Paper Series
Kunming University of Science and Technology, Kunming University of Science and Technology, Kunming University of Science and Technology, Kunming University of Science and Technology, Kunming University of Science and Technology, Chongqing University, Kunming University of Science and Technology and Kunming University of Science and Technology - Faculty of Materials Science and Engineering
Downloads 15
46.

Regulating the Solvation Chemistry of Poly-Ether Based Non-Flammable High Voltage Electrolyte Through Salt-Solvent Ratio Modulation

Number of pages: 22 Posted: 16 Aug 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, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Northeast Normal University, Northeast Normal University and Northeast Normal University
Downloads 15
47.

The Accuracy of Out of Field Dose Calculations in Commercial Treatment Planning System Using Gate/Geant4 Monte Carlo Simulation

Number of pages: 23 Posted: 08 Jul 2022
Working Paper Series
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 15
48.

Celecoxib Solubility in Two Choline Chloride-Based Deep Eutectic Solvents- Experimental Study, Thermodynamic Modeling, and Molecular Dynamic Simulation

Number of pages: 29 Posted: 11 Oct 2022
Working Paper Series
Tarbiat Modares University, Tarbiat Modares University and Hamedan University of Technology
Downloads 14
49.

Combination of Molecular Dynamics Simulation and Cosmo-Rs to Understand Asphaltenes Aggregation

Number of pages: 33 Posted: 17 May 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 14
50.
Downloads 14