ARTICLE
|
doi:10.20944/preprints202007.0433.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
DFT calculations; unfolding band structure; optical spectrum; KCl
Online: 19 July 2020 (20:22:08 CEST)
ARTICLE
|
doi:10.20944/preprints202008.0567.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Wide band gap semiconductor; Elastic modulus; Optic-electronic properties; Ab–initio calculations
Online: 26 August 2020 (08:57:57 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0204.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
copper (I); triazine, phosphine, crystal structure, theoretical calculations, co-sensitized.
Online: 4 September 2023 (14:59:22 CEST)
ARTICLE
|
doi:10.20944/preprints202303.0362.v1
Subject:
Physical Sciences,
Optics And Photonics
Keywords:
single-photon emitters; atom defect; first principle calculations; telecommunication band; stress
Online: 21 March 2023 (01:44:51 CET)
ARTICLE
|
doi:10.20944/preprints201909.0226.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
ideal strength; quantum-mechanical calculations; sic; graphite; molybdenum disulfide; spinodal equation of state.
Online: 19 September 2019 (15:32:54 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0526.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Thenardite-type mineral; First-principles calculations; High-pressure study; Electronic band structure
Online: 8 March 2024 (12:58:29 CET)
ARTICLE
|
doi:10.20944/preprints202207.0310.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
ab-initio; DFT calculations; 2D materials; MoS2; optical properties; platinum; FPMD
Online: 21 July 2022 (03:24:52 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1726.v1
Subject:
Chemistry And Materials Science,
Electronic, Optical And Magnetic Materials
Keywords:
Cu3-3OH complex; pyrazolato ligands; trinuclear complex; Spin Frustration; magnetic susceptibility; antisymmetric exchange; DFT calculations.
Online: 25 May 2023 (03:37:25 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0975.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Diaminopurine; Molecular recognition; supramolecular chemistry; Cu-chemistry; DFT calculations
Online: 14 August 2023 (04:17:50 CEST)
ARTICLE
|
doi:10.20944/preprints201812.0173.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile; X-ray diffraction; DFT; molecular orbital calculations; fluorescence; docking; nNOS; fluorescent ligand
Online: 14 December 2018 (11:41:20 CET)
ARTICLE
|
doi:10.20944/preprints202305.0344.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
machine learning; thermodynamic calculations; martensitic aged steel; mechanical properties
Online: 5 May 2023 (10:04:31 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1439.v1
Subject:
Business, Economics And Management,
Economics
Keywords:
agent-based model; trade wars; scenario calculations; sanctions; industries.
Online: 21 August 2023 (08:57:07 CEST)
ARTICLE
|
doi:10.20944/preprints201808.0552.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
antiferromagnetism; spintronics; electronic transport; DFT; ab initio calculations
Online: 31 August 2018 (15:55:42 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0276.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Monolayer semiconductor; Band gap; Electronic structure; Biaxial strain; DFT calculations
Online: 5 June 2023 (09:58:45 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0912.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
FePr monolayer; SF6 decomposition gases; First-principles calculations; Sensing mechanism
Online: 13 June 2023 (09:25:01 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0114.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
Raman; Ultrasonic relaxation spectroscopy; Molecular orbital calculations; Hexamethylenetetramine; Aggregation mechanism
Online: 2 November 2023 (08:17:34 CET)
ARTICLE
|
doi:10.20944/preprints201812.0020.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
coordination compounds; coordination polymers; copper; thiocyanate; crystal Structure; DFT calculations
Online: 3 December 2018 (10:02:16 CET)
ARTICLE
|
doi:10.20944/preprints202309.0855.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
Ta/ZrO2 bilayer film; Ion implantation; First-principles calculations; Structural stability
Online: 13 September 2023 (10:15:06 CEST)
ARTICLE
|
doi:10.20944/preprints202210.0019.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
peroxidase; density functional calculations; compound I; compound II; ferryl oxygen; reduction potential.
Online: 4 October 2022 (11:00:26 CEST)
ARTICLE
|
doi:10.20944/preprints202307.0905.v1
Subject:
Chemistry And Materials Science,
Electronic, Optical And Magnetic Materials
Keywords:
DFT calculations; hybrid film; optical properties; organic lightemitting device
Online: 13 July 2023 (10:29:56 CEST)
ARTICLE
|
doi:10.20944/preprints201910.0284.v1
Subject:
Environmental And Earth Sciences,
Atmospheric Science And Meteorology
Keywords:
raindrop shapes; asymmetric rain drops; scattering calculations; polarimetric radar; 2D-video distrometer
Online: 25 October 2019 (04:22:52 CEST)
ARTICLE
|
doi:10.20944/preprints202104.0768.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
ab initio calculations; quantum theory of atoms-in-molecules (QTAIM); bromide; structures
Online: 29 April 2021 (08:22:58 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0329.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Mixed-Ligands; DFT Calculations; HOMO; LUMO; Antimicrobial; Antioxidant Assays; and Molecular Docking Analysis
Online: 19 December 2022 (07:43:08 CET)
ARTICLE
|
doi:10.20944/preprints202012.0308.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
MAX phases; MXenes; density functional calculations; exfoliation energies; synthesizability; chemical descriptors; CO2 capture
Online: 14 December 2020 (08:28:22 CET)
ARTICLE
|
doi:10.20944/preprints202310.0516.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Pyridinium chlorochromate; furan oxidation; enediones synthesis; XRD; XPS; DFT calculations
Online: 10 October 2023 (03:01:11 CEST)
ARTICLE
|
doi:10.20944/preprints202202.0317.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
photochromic; diarylethene; bipyridine; high-resolution scanning tunneling microscopy; cooperative switches; molecular orbital; DFT calculations
Online: 24 February 2022 (13:17:29 CET)
ARTICLE
|
doi:10.20944/preprints202211.0334.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
CO2 reduction; copper catalysts; metal doping; density functional calculations
Online: 17 November 2022 (10:00:37 CET)
ARTICLE
|
doi:10.20944/preprints202110.0050.v2
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
BF3 enthalpies; Lewis basicity; Specific solvation; High-level ab initio calculations; Dichloromethane; Boron trifluoride.
Online: 2 November 2021 (10:38:18 CET)
ARTICLE
|
doi:10.20944/preprints202310.0715.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
metamagnetic phase transition; magnetocaloric effect; Heusler alloys; Monte Carlo calculations.
Online: 13 October 2023 (07:09:23 CEST)
ARTICLE
|
doi:10.20944/preprints201709.0141.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
purine and рyrimidine bases; donor/acceptor properties; quantum-chemical calculations; frontier levels; middle energy gap; parameter φ
Online: 28 September 2017 (03:13:48 CEST)
ARTICLE
|
doi:10.20944/preprints202305.0349.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
ionic liquids; imidazolium; hexafluorophosphate; Knudsen effusion mass spectrometry; quantum chemical calculations; thermodynamics; evaporation, decomposition, vapor pressure
Online: 5 May 2023 (10:25:12 CEST)
ARTICLE
|
doi:10.20944/preprints202103.0650.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
palladium; palladium alloys; generalized stacking fault energy; twinnability; stacking fault energy; ab initio calculations
Online: 25 March 2021 (17:19:22 CET)
ARTICLE
|
doi:10.20944/preprints202311.0425.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
ab-initio calculations; magneto-crystalline anisotropy; magnetization; rare earth free magnets
Online: 7 November 2023 (11:27:02 CET)
ARTICLE
|
doi:10.20944/preprints201701.0058.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
spin crossover; density functional calculations; Hubbard model; solid state; Slichter-Drickamer model; Monte Carlo simulation; Ising model
Online: 11 January 2017 (09:17:46 CET)
ARTICLE
|
doi:10.20944/preprints202311.0459.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
4-imidazolidinones; sulfobetaines; NMR and FT-IR spectroscopy; X-ray study; quantum-chemical calculations
Online: 7 November 2023 (12:31:16 CET)
ARTICLE
|
doi:10.20944/preprints202307.2130.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
cyclic voltammetry; electron paramagnetic resonance; DFT calculations; UV-VIS/NIR; phenoxyl radical; pincer complex; platinum complex; NHC ligand
Online: 1 August 2023 (03:38:51 CEST)
ARTICLE
|
doi:10.20944/preprints202401.1636.v1
Subject:
Engineering,
Aerospace Engineering
Keywords:
unmanned aerial vehicle UAV; tandem wing; CFD calculations; lateral-directional aerodynamic optimization, artificial intelligence AI knowledge database
Online: 23 January 2024 (09:14:28 CET)
ARTICLE
|
doi:10.20944/preprints202310.1877.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
lead-free perovskites; instability; phase transitions; thermodynamic characteristics; Fermi level shift; electronic and optical properties; density function theory; phonopy calculations; photovoltaic applications
Online: 30 October 2023 (08:48:15 CET)
ARTICLE
|
doi:10.20944/preprints202306.0990.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Copper(II); thiodiacetate chelate; synthetic adenine nucleoside; molecular and crystal structure; chelate-nucleoside recognition; water-mediated interligand interactions, physical properties; DFT calculations.
Online: 14 June 2023 (05:32:53 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0480.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Alzheimer's disease (AD); 4-amino-2,3-polymethylenequinolines; butylated hydroxytoluene (BHT); acetylcholinesterase (AChE); butyrylcholinesterase (BChE); antioxidants; ADMET; β-amyloid; molecular docking; quantum-chemical calculations
Online: 7 November 2023 (15:47:06 CET)
ARTICLE
|
doi:10.20944/preprints202111.0218.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
high-entropy alloy; Laves phase; microstructure; electrical conductivity; magnetization; density of states; ab initio calculations
Online: 12 November 2021 (11:59:50 CET)
SHORT NOTE
|
doi:10.20944/preprints201703.0158.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
au(I) dithiocarbamate and phosphine complex; Raman spectroscopy; Single crystal X-ray diffraction; DFT calculations
Online: 20 March 2017 (10:00:42 CET)
ARTICLE
|
doi:10.20944/preprints202312.0487.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
heterocyclization; Michael addition; dithiomalondiamides; dithiolo[3,4-b]pyridines; DFT calculations; reaction mechanism studies; herbicide safeners; molecular docking; ADMET properties.
Online: 7 December 2023 (07:07:11 CET)
ARTICLE
|
doi:10.20944/preprints201708.0008.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
charge-transfer salts; TMTTF; charge-order phase transition; non-linear transport; photoconductivity; current oscillations; calculations of band structure and optical conductivity
Online: 3 August 2017 (10:10:21 CEST)
ARTICLE
|
doi:10.20944/preprints202110.0225.v1
Subject:
Computer Science And Mathematics,
Geometry And Topology
Keywords:
Function Representation; implicit functions; geometry and topology; 3D bioprinting; tissue spheroids; modeling and simulation; diffusion-concentration calculations; cellular necrosis; additive technologies
Online: 15 October 2021 (12:26:09 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0518.v1
Subject:
Computer Science And Mathematics,
Discrete Mathematics And Combinatorics
Keywords:
COVID19; Chern-Simons Topological; QED (Quantum Electrodynamics); Homeopathic medicine; Water Memory; AI-Quantum computing; Quantum-Inspired Evolutionary Algorithm Predictive Toxicology; QSAR Quantum gates; CS Supergravity Quantum Foam; Cheminformatics artificial intelligence; Phase Data Mining; Machine Learning; Euclid Chemical space exploration; (bosonic) Quantum fields Theory (QFT); Angiotensin Receptor Neprilysin targeted DRVYIHPFX mimetic Holomorphic Ligands; Hidden Entanglement Negativity Translations; Uncertainty Quantum Relationships; Quantum fields theory; Quantum information; HyperGeometric Functions; Chemical Block Systems; Black Hole Paradox Generalizations; SphericalHarmonicY-Supersymmetry breaking foundations; WhittakerM Functions; Hypergeometric1F1 Functions; Turing Machine Learning Ruled Calculations; Avogadro Number’ s oriented Quantum Homeopathy Hidden Entanglement Negativities; Quantum foam; non-commutative geometry; small molecule ligand engineering; prot
Online: 11 March 2024 (03:52:07 CET)