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ChemRN: Quantum Chemical Calculations (Topic)

3,497 Total downloads

Viewing: 1 - 50 of 266 papers

1.

Arduino Weighing Machine Using Load Cell and HX711 Module

Number of pages: 22 Posted: 15 Oct 2021
Working Paper Series
Kakatiya Institute of Technology and Science, Warangal
Downloads 548
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 300
3.

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 97
4.

Quantum Chemical Studies and Pharmacophore Modeling for Designing Novel Keap1 Antagonists that Enhance Nrf2 Mediated Neuroprotection

African Journal of Biological Sciences, Vol. 3, No. 2, April 2021, pp. 130-180.
Number of pages: 51 Posted: 06 May 2021
Accepted Paper Series
Department of Biotechnology, Ramaiah Institute of Technology, MSRIT Post, MSR Nagar, Bengaluru, Karnataka 560054, India.
Downloads 54
5.

Synthesis, Spectroscopic Characterization and In-Silico Properties of the N-(2-Methoxy-Benzyl)-Acetamide Schiff Base

Number of pages: 32 Posted: 21 Mar 2022
Working Paper Series
Mother Teresa Women's University, University of Madras, University of Madras, Mother Teresa Women's University, Ondokuz Mayis University, Ondokuz Mayis University, Mother Teresa Women's University, Government Arts College (Autonomous) Karur, affiliation not provided to SSRN and Mother Teresa Women's University - Department of Chemistry
Downloads 45
6.

Effect of Schiff's Bases on Corrosion Protection of Mild Steel in Hydrochloric Acid Medium: Electrochemical, Quantum Chemical and Surface Characterization Studies

Number of pages: 19 Posted: 18 Jan 2022
Working Paper Series
Karnatak University - Department of Chemistry and Karnatak University - Department of Chemistry
Downloads 44
7.

Flexoelectric Energy Harvesting Using 2d Magnesiochromite (Mgcr2o4)

Number of pages: 16 Posted: 07 Apr 2022
Working Paper Series
Indian Institute of Technology Kharagpur, affiliation not provided to SSRN, Indian Institute of Technology Kharagpur, affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Indian Institute of Technology Kharagpur, Universidade Estadual de Campinas (UNICAMP) - Instituto de Física Gleb Wataghin and Indian Institute of Technology (IIT), Kharagpur - Department of Metallurgical and Materials Engineering
Downloads 42
8.

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 39
9.

New Cu(Ii), Ni(Ii) and Zn(Ii) Mixed Ligand Complexes Containing N-Isonicotinamido-Thiophene-2-Carbaldimine and 2-Aminophenol: Access for Promising Antibacterial and Antioxidant Agents, Dft and Molecular Docking Investigation

Number of pages: 27 Posted: 22 Mar 2022
Working Paper Series
University of Rajshahi, University of Rajshahi, University of Rajshahi, affiliation not provided to SSRN, University of Rajshahi, University of Rajshahi and affiliation not provided to SSRN
Downloads 38
10.

Theoretical Approach to Understanding an Electron Density, Charge Density and Most Stable Configuration of H3 System

International Journal of Research and Review, Vol.7; Issue: 3; March 2020
Number of pages: 4 Posted: 20 Oct 2020
Accepted Paper Series
MVP Samaj's, K. K. W. Arts, Science and Commerce College, Pimpalgaon Baswant
Downloads 38
11.

Surface Silicide Facilitates the Co2 Reduction Performance of Ni Oxide Supported Pd Nano-Islands

Number of pages: 35 Posted: 16 Apr 2022
Working Paper Series
National Tsing Hua University, National Tsing Hua University, National Synchrotron Radiation Research Center, National Tsing Hua University, National Tsing Hua University, National Changhua University of Education, affiliation not provided to SSRN, National Synchrotron Radiation Research Center, University of Liverpool, University of Liverpool, affiliation not provided to SSRN, National Central University and National Tsing Hua University

Multiple version iconThere are 2 versions of this paper

Downloads 35
12.

Ab Initio Study of Negative Electron Affinity on the Scandium-Terminated Diamond (100) Surface for Electron Emission Devices

Number of pages: 33 Posted: 28 Feb 2022
Working Paper Series
University of Bristol, University of Bristol and University of Bristol
Downloads 33
13.

Computational Method for Singularly Perturbed Parabolic Differential Equations with Discontinuous Coefficients and Large Delay

Number of pages: 21 Posted: 10 Aug 2021
Working Paper Series
Wollega University and Jimma University (JU) - Department of Mathematics
Downloads 33
14.

Theoretical Study on the Efficient Electrocatalytic N2 Reduction Reaction of Bimetallic Single Atom Embedded in Phthalocyanine

Number of pages: 30 Posted: 23 Mar 2022
Working Paper Series
Shanxi Normal University and Shanxi Normal University
Downloads 32
15.

Copper(Ii) and Zinc(Ii) Complexes of Nicotinic Acid Hydrazide Derivative: Synthesis, Characterization, Density Functional Theory, Anti-Tubercular and Molecular Docking Studies

Number of pages: 22 Posted: 02 May 2022
Working Paper Series
University of Buea, University of Buea, University of Buea, affiliation not provided to SSRN, University of Calabar (UNICAL), University of Calabar, University of Calabar and affiliation not provided to SSRN
Downloads 30
16.

Preparation, Crystal Structure Characterization and Prediction, and Study of the Bandgap of Cu4tise4

Number of pages: 19 Posted: 22 Mar 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, affiliation not provided to SSRN, Warsaw University of Technology and affiliation not provided to SSRN
Downloads 29
17.

High Energy Compton Scattering, Electronic Structure and Optical Response of Zirconium Substituted Lead Titanate

Number of pages: 20 Posted: 30 Mar 2022
Working Paper Series
Mohanlal Sukhadia University, Mohanlal Sukhadia University, Mohanlal Sukhadia University, Mohanlal Sukhadia University, University of Kota and affiliation not provided to SSRN
Downloads 27
18.

Improved Photovoltaic Performances of Coumarin Derivatives by Forming D-A′-Π-A Structure Using Diketopyrrolopyrrole as Auxiliary Acceptor

Number of pages: 32 Posted: 23 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, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 26
19.

A Selective Chromogenic Thiazole Tagged Schiff Base Chemosensor for Hg2+ and Cascade Sensing of Cn- in Aqueous Medium with Real Sample Analysis

Number of pages: 21 Posted: 12 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, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 25
20.

Electronic, Magnetic, Elastic and Thermodynamic Properties of Antiperovskite Metallic Compounds Mn3xn (X = Ni, Pd, Pt): A Dft Study

Number of pages: 22 Posted: 26 May 2022
Working Paper Series
Shenyang University of Technology, Shenyang University of Technology, Shenyang University of Technology and Shenyang University of Technology
Downloads 25
21.

Identification of Two Novel Thiazolidin-2-Imines as Tyrosinase Inhibitors: Synthesis, Crystal Structure, Molecular Docking and DFT Studies

Number of pages: 24 Posted: 07 Jun 2022
Working Paper Series
International Islamic University, Quaid-i-Azam University - Department of Chemistry, National University of Sciences and Technology (NUST) - National University of Sciences and Technology, Quaid-i-Azam University, University of Management and Technology, University of Sindh, International Islamic University, University of Karachi and University of Otago
Downloads 25
22.

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 25
23.

Nickel(Ii) Complex Containing Bidentate Ns S-Benzyl Dithiocarbazate Schiff Base: Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, Homo-Lumo and Molecular Docking Studies

Number of pages: 23 Posted: 11 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, affiliation not provided to SSRN, Universiti Sains Malaysia (USM) - Universiti Sains Malaysia, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 24
24.

Combining in Situ Electrochemistry, Operando Xrd & Raman and Density Functional Theory to Investigate the Fundamentals of Li2co3 Formation in Supercapacitor

ENSM-D-22-01669
Number of pages: 37 Posted: 18 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, 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 23
25.

Highly Lipophilic Phenanthroline Diamide Ligand in 1-Octanol for Separation of Am(Iii) from Eu(Iii)

Number of pages: 36 Posted: 02 Apr 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, China Institute of Atomic Energy, Institute of High Energy Physics, affiliation not provided to SSRN, China Institute of Atomic Energy, Institute of High Energy Physics, China Institute of Atomic Energy, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 23
26.

Shedding Light on the Optoelectronic and Thermoelectric Properties of Pyrochlore Oxides (La2q2o7 (Q= Ge, Sn)) for Energy Applications: A First-Principles Investigation

Number of pages: 20 Posted: 22 Mar 2022
Working Paper Series
Sejong University, Nirmala College for Women, affiliation not provided to SSRN, Princess Nourah bint Abdulrahman University, King Khalid University, Sejong University, Sejong University and King Khalid University
Downloads 23
27.

Elucidating Facet Dependent Electronic and Electrochemical Properties of Cu2o Nanocrystals Using Afm/Scem and Dft

NANOTODAY-D-22-00420
Number of pages: 31 Posted: 21 Apr 2022
Working Paper Series
New Jersey Institute of Technology, New Jersey Institute of Technology, New Jersey Institute of Technology, Princeton University, New Jersey Institute of Technology, Princeton University and New Jersey Institute of Technology
Downloads 22
28.

New Approach to the Compound Energy Formalism (NACEF) Part I. Thermodynamic Modeling Based on the Sublattice Model

Number of pages: 25 Posted: 24 Jun 2022
Working Paper Series
University of Lorraine, University of Lorraine, Federal University of Itajuba, University of Lorraine and University of Lorraine
Downloads 22
29.

Degradation and Fate of 2,4-Dinitroanisole (Dnan) and its Intermediates Treated with Mg/Cu Bimetal: Comprehensive Surface Examination with Xas, Dft Calculations, and Ldi-Ms

Number of pages: 32 Posted: 21 Mar 2022
Working Paper Series
Stevens Institute of Technology, affiliation not provided to SSRN, Stevens Institute of Technology, Stevens Institute of Technology, Stevens Institute of Technology, Stevens Institute of Technology, Stevens Institute of Technology and Stevens Institute of Technology
Downloads 21
30.

Green Synthesis of Benzimidazole Derivatives by Using Zinc Boron Nitride Catalyst and Their Application of DFT (B3LYP) Study

Number of pages: 25 Posted: 10 Jun 2022
Working Paper Series
Durban University of Technology (DUT) - Durban University of Technology, Durban University of Technology (DUT) - Durban University of Technology, Bharathiar University, Bharathiar University and Durban University of Technology (DUT) - Durban University of Technology
Downloads 21
31.

Indirect-to-Direct Band Gap Transition in Lead Free Double Halide Perovskites Cs 2AgBiCl 6 Through Induced Pressure: A Computational Approach for Optoelectronic and Photovoltaic Applications

Number of pages: 21 Posted: 02 Feb 2022
Working Paper Series
Bangladesh University of Engineering and Technology (BUET) - Department of Physics and Bangladesh University of Engineering and Technology (BUET) - Department of Physics
Downloads 21
32.

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 21
33.

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 21
34.

Efficient Hybrid Symbolic-Numeric Computational Method for Piecewise Linear Systems with Coulomb Friction

Number of pages: 29 Posted: 11 Oct 2021
Working Paper Series
Ohio State University (OSU) - Department of Mechanical and Aerospace Engineering, National Tsing Hua University and Ohio State University (OSU) - Department of Mechanical and Aerospace Engineering
Downloads 20
35.

Making Quantum Technology Ready for Industry

JRC117356, JRC Science for Policy Briefs 2019; DOI: 10.2760/65881
Number of pages: 3 Posted: 22 Nov 2021
Working Paper Series
European Commission - Joint Research Centre (JRC), European Union - European Commission, European Commission-Joint Research Centre, Joint Research Centre (EC), CEN CENELEC, University of Latvia and CEN CENELEC
Downloads 20
36.

Dft Analysis of Physical Properties of Quaternary Max Phase Nitrides (Fe0.5m0.5)2sin: (M= Cr & Mn)

Number of pages: 18 Posted: 16 May 2022
Working Paper Series
affiliation not provided to SSRN, University of Wisconsin-Madison, affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 19
37.

Hzsm-5 Zeolite Modification and Catalytic Reaction Mechanism

Number of pages: 32 Posted: 06 Apr 2022
Working Paper Series
Yantai University, Yantai University and Yantai University
Downloads 19
38.

Kinetic and Mechanistic Considerations on the Superoxide-Mediated Transformation Of Phenol and Nitrobenzene

Number of pages: 30 Posted: 18 Feb 2022
Working Paper Series
Central South University, Central South University, Central South University, Central South University, Central South University, Central South University, affiliation not provided to SSRN, affiliation not provided to SSRN and University of Cincinnati
Downloads 19
39.

Photocatalytic Activity of a Hydrothermally Synthesized Γ-Fe2o3@Au/Mos2 Heterostructure for Organic Dye Degradation Under Green Light

Number of pages: 35 Posted: 30 Mar 2022
Working Paper Series
National Chung Hsing University, National Chung Hsing University, Ming Chi University of Technology, National Chung Hsing University, National Chung Hsing University, National Chung Hsing University, National Chung Hsing University and National Chung Hsing University
Downloads 19
40.

Photostable Carbon Dots with Intense Green Emission in an Open Reactor Synthesis

Number of pages: 26 Posted: 25 Apr 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, Institute for Chemical-Physical Processes (IPCF)-CNR SS Bari, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 19
41.

Temperature Dependent Exciton Dynamics in a Single GaAs Quantum Ring in Comparison to that in a Single GaAs Quantum Dot

Number of pages: 8 Posted: 30 Dec 2021
Working Paper Series
Jeonbuk National University, Yeungnam University and affiliation not provided to SSRN
Downloads 19
42.

Unravelling a New Conformer of Psilocin Through Computational Methods

Number of pages: 20 Posted: 14 Jul 2022
Working Paper Series
affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 19
43.

Adsorption of Glyphosate on Graphene and Functionalized Graphenes: A Dft Study

Number of pages: 26 Posted: 25 Jun 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN, University of Colima, affiliation not provided to SSRN, Shoolini University and Universidad de Colima
Downloads 18
44.

High Efficiency in Overall Water-Splitting Via Co-Doping Heterointerface-Rich Nis2/Mos2 Nanosheets Electrocatalysts

Number of pages: 27 Posted: 08 Apr 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 and affiliation not provided to SSRN
Downloads 18
45.

The Sub-D Orbital Dependence of Pt-Sacs Catalyzed Conversion of Methane and Carbon Dioxide to Acetic Acid

Number of pages: 26 Posted: 15 May 2022
Working Paper Series
Xiangtan University, Xiangtan University and Xiangtan University
Downloads 18
46.

Ultrasound-Assisted Synthesis of a Metal-Organic Nanocomplex for Photocatalytic Degradation of Remdesivir: Theoretical, Degradation Kinetic, and Thermodynamic Studies

Number of pages: 29 Posted: 02 May 2022
Working Paper Series
Shiraz University, affiliation not provided to SSRN, University of Sistan and Baluchestan, affiliation not provided to SSRN, affiliation not provided to SSRN and University of Maragheh
Downloads 18
47.

An Improved General Dominant Eigenvalue Method (Gdem) of Accelerating Successive Substitution During Flash Calculation Near the Critical Point

Number of pages: 32 Posted: 23 Mar 2022
Working Paper Series
University of Science and Technology of China (USTC) - University of Science and Technology of China, affiliation not provided to SSRN, University of Science and Technology of China (USTC) - University of Science and Technology of China, affiliation not provided to SSRN, University of Science and Technology of China (USTC) - University of Science and Technology of China, affiliation not provided to SSRN and University of Science and Technology of China (USTC) - University of Science and Technology of China
Downloads 17
48.

Computational Solvers for Iterative Hydraulic loss Calculations in Pipe Systems

Journal of Engineering Education Transformations, 2015
Number of pages: 11 Posted: 11 May 2021
Accepted Paper Series
University of Petroleum and Energy Studies, University of Petroleum and Energy Studies and University of Minnesota - Minneapolis - College of Science and Engineering
Downloads 17
49.

Conformational Analysis of Psilocybin: A Computational Approach

Number of pages: 18 Posted: 02 May 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 17
50.

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 17