ARTICLE
|
doi:10.20944/preprints202404.1795.v1
Subject:
Other,
Chemistry And Materials Science
Keywords:
radionuclides; microplastics (MPs); polyurethane (PU); polylactic acid (PLA); uranium (U-232); americium (Am-241)
Online: 28 April 2024 (07:48:49 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1711.v1
Subject:
Inorganic And Nuclear Chemistry,
Chemistry And Materials Science
Keywords:
conformations; matrix-FTIR; gas-phase FTIR; Raman; DFT
Online: 26 April 2024 (07:43:27 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1594.v1
Subject:
Artificial Intelligence And Machine Learning,
Computer Science And Mathematics
Keywords:
document image binarization; U-Net; transformer; mobile ViT
Online: 25 April 2024 (15:03:24 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1189.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
In-situ testing; Double U-pipe ground heat exchanger; Heat transfer model; Shallow geothermal energy
Online: 18 April 2024 (11:06:32 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1039.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
metal-organic compounds; supramolecular dimer; self-association; DFT; QTAIM; MEP
Online: 16 April 2024 (10:54:52 CEST)
ARTICLE
|
doi:10.20944/preprints202403.1833.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
U-Net; Deep learning; Transfer learning; ECA-Net; Computer vision; GI tract; Segmentation; Radiation therapy
Online: 29 March 2024 (13:51:41 CET)
ARTICLE
|
doi:10.20944/preprints202403.1821.v1
Subject:
Chemistry And Materials Science,
Electrochemistry
Keywords:
Hydrogen evolution reaction; Titanium nitride; Oxygen defects; TiNO; linear sweep voltammertry; DFT
Online: 29 March 2024 (10:01:45 CET)
ARTICLE
|
doi:10.20944/preprints202403.1492.v1
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
Archean conglomerate; greenstone belt; alteration; gold; bismuth; ehrigite; U-Pb age; zircon.
Online: 26 March 2024 (08:19:47 CET)
ARTICLE
|
doi:10.20944/preprints202403.1483.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Electronic Structure; DFT; Thermoelectric; Organic Semiconductor Rubrene; Transport Properties
Online: 25 March 2024 (12:51:39 CET)
ARTICLE
|
doi:10.20944/preprints202403.0550.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Mononuclear Coordination Compound; Aromatic π-stacking; DFT; QTAIM; NCI
Online: 11 March 2024 (10:10:00 CET)
ARTICLE
|
doi:10.20944/preprints202402.1732.v1
Subject:
Biology And Life Sciences,
Forestry
Keywords:
semantic segmentation; forest restoration; aerial images; deep learning; convolutional neural network; U-Net
Online: 29 February 2024 (12:56:51 CET)
ARTICLE
|
doi:10.20944/preprints202402.1527.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
N2 fixation; Dinitrogen activation; DFT; IR; Raman; Hexametallic clusters; Ruthenium clusters; Osmium clusters; 15N NMR
Online: 27 February 2024 (12:18:31 CET)
ARTICLE
|
doi:10.20944/preprints202402.0843.v1
Subject:
Computer Science And Mathematics,
Probability And Statistics
Keywords:
moments; invariant; unimodal; U -statistics; generalized L-statistics
Online: 15 February 2024 (12:22:50 CET)
ARTICLE
|
doi:10.20944/preprints202402.0817.v1
Subject:
Computer Science And Mathematics,
Probability And Statistics
Keywords:
moments; invariant; unimodal; adaptive estimation; U-statistics
Online: 14 February 2024 (14:07:20 CET)
ARTICLE
|
doi:10.20944/preprints202402.0013.v2
Subject:
Computer Science And Mathematics,
Applied Mathematics
Keywords:
The measurement problem; U-R procedures; the Yes/No type measurement; stochastic sampling; sample phase; Born probability
Online: 5 February 2024 (11:00:39 CET)
ARTICLE
|
doi:10.20944/preprints202401.1544.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
flotation; gold; surface adsorption; DFT; acetylene; collectors
Online: 22 January 2024 (09:39:18 CET)
ARTICLE
|
doi:10.20944/preprints202401.1192.v1
Subject:
Environmental And Earth Sciences,
Remote Sensing
Keywords:
U-Net model; complex habitat; plant identification; UAV remote sensing; Karst Mountainous
Online: 16 January 2024 (08:26:38 CET)
ARTICLE
|
doi:10.20944/preprints202401.0623.v1
Subject:
Social Sciences,
Ethnic And Cultural Studies
Keywords:
mem u zin; kurdish; language problems; kurdish problems
Online: 8 January 2024 (10:43:08 CET)
ARTICLE
|
doi:10.20944/preprints202312.1956.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Photocatalytic CO2 reduction; DFT/TDDFT; Pt(II) pincer complexes; T1 excited state electrochemistry, CO2 fixation/activation by Pt
Online: 28 December 2023 (02:09:16 CET)
ARTICLE
|
doi:10.20944/preprints202312.2025.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
nitrodiene; synthesis; spectral characteristics; DFT reactivity indices; ADME; PASS
Online: 26 December 2023 (16:26:14 CET)
ARTICLE
|
doi:10.20944/preprints202312.1843.v1
Subject:
Chemistry And Materials Science,
Other
Keywords:
molybdenum; hydrazone; metallosupramolecular; dinuclear; metallacycles; polymers; epoxidation; cyclooctene; catalysis; DFT
Online: 25 December 2023 (11:24:35 CET)
ARTICLE
|
doi:10.20944/preprints202312.0724.v1
Subject:
Physical Sciences,
Chemical Physics
Keywords:
TAO-DFT; graphene nano-parallelograms; multi-reference character; electronic properties
Online: 11 December 2023 (19:23:11 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/preprints202312.0256.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Novichok; AChE; DFT; binding affinity
Online: 5 December 2023 (14:59:21 CET)
ARTICLE
|
doi:10.20944/preprints202311.1988.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
deep learning; 3D MRI; k-space undersampling; image reconstruction; 3D U-Net
Online: 1 December 2023 (08:03:45 CET)
ARTICLE
|
doi:10.20944/preprints202311.1952.v1
Subject:
Engineering,
Civil Engineering
Keywords:
Crack Detection; Crack Quantification; Deep Learning; Dense U-net; Railway Sleeper
Online: 30 November 2023 (10:08:49 CET)
ARTICLE
|
doi:10.20944/preprints202311.1292.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
Kuznetsk Basin; Permian; ash bed; U-PB dating; Geochronology; Biostratigraphy; Angaraland
Online: 21 November 2023 (10:40:38 CET)
ARTICLE
|
doi:10.20944/preprints202311.1204.v1
Online: 20 November 2023 (04:01:59 CET)
ARTICLE
|
doi:10.20944/preprints202311.0743.v1
Subject:
Chemistry And Materials Science,
Other
Keywords:
U-232; Am-241; radioactivity; radionuclide removal; oxidized carbon fabrics; water treatment
Online: 13 November 2023 (11:06:50 CET)
ARTICLE
|
doi:10.20944/preprints202311.0429.v1
Subject:
Engineering,
Civil Engineering
Keywords:
unreinforced masonry; seismic retrofit; energy efficiency; timber panels; timber strong-backs; thermal transmittance u-value; periodic thermal properties; transient method; response factors
Online: 7 November 2023 (09:32:52 CET)
ARTICLE
|
doi:10.20944/preprints202310.1802.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
diabetes; terpenes; docking; MD simulation; MM-GBSA; DFT
Online: 27 October 2023 (11:50:06 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1624.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
mechanochemistry; DFT; degradation reactions; Meteorites; Asteroids
Online: 25 October 2023 (09:32:07 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1440.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
Interferon type-I; JAK/STAT signaling; ISGF3; U-ISGF3; STAT2/IRF9; U-STAT2/IRF9; Integrative omics approach; IFN-dependent and -independent transcription
Online: 23 October 2023 (16:24:13 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1193.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Racemic α-lipoic acid; zinc; metallcomplex, in silico, DFT calculation; molecular docking simulation; target proteins; diabetes
Online: 19 October 2023 (08:09:26 CEST)
REVIEW
|
doi:10.20944/preprints202310.1124.v1
Subject:
Physical Sciences,
Particle And Field Physics
Keywords:
SU(3) and U(1) gauge symmetries; gauge invariance; DVCS; contour gauge; geometry of gluons
Online: 18 October 2023 (10:07:44 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1588.v2
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
Ventricular Premature Contractions (PVC) detection; 1D U-Net neural network; Holter monitoring
Online: 12 October 2023 (11:23:40 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0477.v1
Subject:
Physical Sciences,
Other
Keywords:
field electron emission; DFT; Au (100); Fowler-Nordheim; laser field emission
Online: 10 October 2023 (03:20:46 CEST)
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/preprints202310.0114.v1
Subject:
Computer Science And Mathematics,
Computer Science
Keywords:
Finite element methods (FEM); cardiovascular disease; convolutional neural network (CNN); U-Net; conditional generative adversarial neural network (cGAN); stress-strain field maps
Online: 3 October 2023 (04:57:59 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1759.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
DFT-D3; self-assembly; camphor sulfonimine; X-ray diffraction; redox properties; complexes; non-bonding interactions
Online: 26 September 2023 (11:19:02 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1720.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
Transformer; Hyper-Parameter Selection; Planning Target Volume; Auto-segmentation; Prostate Cancer; VT U-Net v.2
Online: 26 September 2023 (07:05:42 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1706.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
isoxazolidine derivatives; 1,3-dipolar cycloaddition; α-aryl-N-methyl nitrones; Density Functional Theory (DFT); Electron Localization Function (ELF); CDFT indices; docking; molecular dynamics; EGFR; binding energy
Online: 26 September 2023 (04:37:56 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1546.v1
Subject:
Physical Sciences,
Chemical Physics
Keywords:
RT-TAO-DFT; TAO-DFT; multi-reference character; real-time electron dynamics; time-dependent properties; high-order harmonic generation
Online: 22 September 2023 (11:40:32 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1422.v1
Subject:
Environmental And Earth Sciences,
Atmospheric Science And Meteorology
Keywords:
temporal downscaling; U-Net; flow regularization; residual blocks; ERA5
Online: 21 September 2023 (08:36:54 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1383.v1
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
Permian granitoids; Zircon U-Pb Geochronology; Geochemistry; Tectonic evolution; Northern Margin of the North China Craton
Online: 21 September 2023 (03:15:09 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1115.v1
Subject:
Engineering,
Electrical And Electronic Engineering
Keywords:
Sierpinski triangle; U-shaped resonators; frequency tunability; RF MEMS; metamaterials
Online: 18 September 2023 (10:45:32 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0815.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
DFT; TD-DFT; symmetry descent; electron states; vibronic interactions
Online: 13 September 2023 (10:19:19 CEST)
SHORT NOTE
|
doi:10.20944/preprints202309.0671.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Green strategy; One-pot reaction; isoxazoline sulfonate; Ultrasound cavitation; X-ray single-crystal structure analysis; Hydrogen bond; Hirshfeld surface analysis; DFT calculation.
Online: 11 September 2023 (09:58:23 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0085.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
deep learning; semantic segmentation; U‐Net; actinic keratosis; cutaneous cancerization field; skin lesions; clinical photography
Online: 4 September 2023 (04:23:19 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0007.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Talaloride A; Talaropeptides A-D; DFT; Conceptual DFT; KID; Cheminformatics; Pharmacokinetics
Online: 1 September 2023 (12:00:13 CEST)
ARTICLE
|
doi:10.20944/preprints202309.0041.v1
Subject:
Computer Science And Mathematics,
Computer Vision And Graphics
Keywords:
Auxiliary venipuncture; vein segmentation; improved U-Net; coaxial correction; vein projection system
Online: 1 September 2023 (10:23:22 CEST)
ARTICLE
|
doi:10.20944/preprints202308.2087.v1
Subject:
Computer Science And Mathematics,
Computer Vision And Graphics
Keywords:
Colony-Forming Unit; Deep Learning; Segmentation; U-Net; Encoder-Decoder; Loss Function; Localization
Online: 30 August 2023 (12:06:16 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1966.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Drug discovery; computational chemistry; conceptual DFT; marine cyclopeptides; chemical reactivity properties; bioavailability scores
Online: 29 August 2023 (09:36:49 CEST)
REVIEW
|
doi:10.20944/preprints202308.1932.v1
Subject:
Environmental And Earth Sciences,
Environmental Science
Keywords:
single-atom metal; two-dimensional nanomaterials; water splitting; CO2 reduction; catalysis; DFT
Online: 29 August 2023 (08:42:11 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1719.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
left ventricle segmentation; fully convolutional networks; U-NET; inception modules; medical image segmentation
Online: 24 August 2023 (07:20:53 CEST)
REVIEW
|
doi:10.20944/preprints202308.1380.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
amylose; iodine; iodide; starch; UV-vis; DFT
Online: 21 August 2023 (03:08:53 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/preprints202308.0614.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Am-241 and U-232; dendritic polymers; silica xerogels; composites; dendrimers; water purification; radioactive wastewater; radionuclide removal; thermodynamic; environmental remediation; water decontamination
Online: 9 August 2023 (07:25:25 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0395.v1
Subject:
Environmental And Earth Sciences,
Water Science And Technology
Keywords:
Grafted hydrogel; Ground water; Ammonia and Iron removal efficiency; DFT and MEP; binding Energy
Online: 4 August 2023 (11:32:16 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0416.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
cocoa farmers; low-cost smart agriculture; remote sensors monitoring; water resources forecasting; YOLO; U-NET; deforestation; drought prevision; socio-technical transition
Online: 4 August 2023 (09:33:20 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0199.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
DFT; first-principles; nanoparticles; cohesive energy; transition metal
Online: 2 August 2023 (10:09:34 CEST)
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/preprints202307.2118.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
multi-functional properties; U. australis hydrolysate; peptide; molecular docking
Online: 1 August 2023 (03:27:50 CEST)
ARTICLE
|
doi:10.20944/preprints202307.1860.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Interfaces; AlN; GaN; pseudomorphic heterostructures; strain-balance; DFT; HRTEM
Online: 28 July 2023 (10:40:22 CEST)
ARTICLE
|
doi:10.20944/preprints202307.1662.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
1D 1H NOE; 1H chemical shift; ALA; EPA; DHA; DFT
Online: 25 July 2023 (07:33:59 CEST)
ARTICLE
|
doi:10.20944/preprints202307.1515.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Porphyrin; Copper; Photophysics; DFT; TD-DFT; Luminescence; Transient Absorption; Femptosecond
Online: 24 July 2023 (10:30:49 CEST)
ARTICLE
|
doi:10.20944/preprints202307.1355.v1
Subject:
Engineering,
Civil Engineering
Keywords:
U-value; heat capacitance; thermography; model calibration; building energy performance
Online: 19 July 2023 (12:53:02 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/preprints202307.0666.v1
Subject:
Engineering,
Bioengineering
Keywords:
Compressed sensing MRI; GAN; U-net; dilated-residual blocks; channel attention mechanism
Online: 11 July 2023 (10:23:45 CEST)
ARTICLE
|
doi:10.20944/preprints202307.0674.v1
Subject:
Computer Science And Mathematics,
Computer Vision And Graphics
Keywords:
bone metastasis segmentation; Double U-Net; pre-train; negative mining; transfer learning; deep learning
Online: 11 July 2023 (10:18:40 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1468.v2
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
U-Net; Attention U-Net; Panoramic Radiographs; Teeth Segmentation; Convolutional Neural Networks; Deep Learning
Online: 4 July 2023 (02:37:05 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1576.v1
Subject:
Computer Science And Mathematics,
Computer Vision And Graphics
Keywords:
Mask R-CNN; Double U-Net; Deeplabv3 +; bone segmentation; bone scintigraphy
Online: 21 June 2023 (15:47:29 CEST)
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/preprints202306.0972.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Nanoporous carbons; Atrazine removal; Kinetics; Isotherms; DFT estimations
Online: 14 June 2023 (03:49:00 CEST)
COMMUNICATION
|
doi:10.20944/preprints202306.0875.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
planar tetracoordinate carbon; silicon-carbon clusters; global minima; DFT computations; chemical bonding analysis; aromaticity
Online: 13 June 2023 (04:30:10 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)
TECHNICAL NOTE
|
doi:10.20944/preprints202305.2240.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
improved U-Net; seabed sediment classification; sub-bottom profiling; multibeam bathymetry; Northern Slope of the South China Sea
Online: 31 May 2023 (11:52:27 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1893.v1
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
syenitic magma sourece; alkali feldpsar syenite; quartz syenite; U-Pb dating; Lu-Hf isotopes
Online: 26 May 2023 (08:34:42 CEST)
SHORT NOTE
|
doi:10.20944/preprints202305.1869.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine; polypyridyl donors; SC-XRD; FT-Raman; DFT; ICl
Online: 26 May 2023 (05:44:34 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/preprints202305.0548.v1
Online: 8 May 2023 (15:15:13 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0854.v1
Subject:
Physical Sciences,
Chemical Physics
Keywords:
TAO-DFT; Polarizable Continuum Model; multi-reference character
Online: 24 April 2023 (10:59:26 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0676.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
mechanical properties; 2D materials; high-throughput; DFT.
Online: 21 April 2023 (07:20:16 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0107.v1
Subject:
Engineering,
Metallurgy And Metallurgical Engineering
Keywords:
Flotation; High-sulfur residue; Diethyldithiocarbamate; DFT; Co-adsorption model
Online: 7 April 2023 (03:44:03 CEST)
SHORT NOTE
|
doi:10.20944/preprints202302.0406.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
fuel debris; corium; thermal conductivity; molten core; ZrO2; ZrSiO4; (U,Zr)SiO4; UO2
Online: 23 February 2023 (09:40:22 CET)
ARTICLE
|
doi:10.20944/preprints202212.0158.v2
Subject:
Engineering,
Electrical And Electronic Engineering
Keywords:
U-Net; Carbon Storage; Above-Ground Biomass; Remote Sensing; Deep Learning; CNN; Sentinel-2; ESA CCI Biomass Project
Online: 15 February 2023 (01:56:34 CET)
ARTICLE
|
doi:10.20944/preprints202301.0387.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
polyamidation; in situ silylation; poly(p-phenylene terephthalamide (PPTA); Kevlar; NMR; DFT molecular simulation
Online: 23 January 2023 (02:00:35 CET)
ARTICLE
|
doi:10.20944/preprints202301.0231.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
NDVI; SAR; change detection; Norway; Sentinel-1; Sentinel-2; deep learning; U-Net; CCDC; Google Earth Engine
Online: 13 January 2023 (02:00:25 CET)
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/preprints202212.0225.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
OLED; charge mobility; DFT; hopping transport; transfer integrals; reorganization energy
Online: 13 December 2022 (03:25:26 CET)
ARTICLE
|
doi:10.20944/preprints202211.0243.v1
Subject:
Engineering,
Electrical And Electronic Engineering
Keywords:
deep neural network (DNN); synthetic aperture radar automatic target recognition (SAR-ATR); universal adversarial perturbation (UAP); U-Net; attention heatmap; layer-wise relevance propagation (LRP)
Online: 14 November 2022 (06:37:35 CET)
ARTICLE
|
doi:10.20944/preprints202211.0025.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
Ordos Basin; red sandstone; detrital zircon U-Pb dating; tectonothermal events; origin analysis; Danxia landform area in northern Shaanxi, China
Online: 1 November 2022 (09:16:04 CET)
ARTICLE
|
doi:10.20944/preprints202210.0113.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
coupling reactions; copper; transmetalation; DFT; Reaction Mechanism; cyclic voltammetry
Online: 10 October 2022 (03:14:04 CEST)
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/preprints202207.0080.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
density functional theory (DFT); information-theoretic approach (ITA); base pairs; peptides; molecular polarizability
Online: 6 July 2022 (03:04:51 CEST)
ARTICLE
|
doi:10.20944/preprints202206.0399.v1
Subject:
Environmental And Earth Sciences,
Atmospheric Science And Meteorology
Keywords:
carbazole; OH radical; rate constants; oxidation mechanism; density functional theory (DFT)
Online: 29 June 2022 (08:19:43 CEST)
ARTICLE
|
doi:10.20944/preprints202206.0043.v1
Subject:
Medicine And Pharmacology,
Orthopedics And Sports Medicine
Keywords:
deep learning; lumbarnet; lumbar spine; spondylolisthesis; u-net
Online: 3 June 2022 (10:15:57 CEST)
ARTICLE
|
doi:10.20944/preprints202205.0062.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Aluminosilicate mineral; Dissolution; Protonated terminal oxygen; DFT
Online: 6 May 2022 (08:23:06 CEST)
ARTICLE
|
doi:10.20944/preprints202204.0215.v1
Subject:
Engineering,
Energy And Fuel Technology
Keywords:
U-value; Thermal insulation; Energy efficiency; Residential building; Embodied Energy
Online: 24 April 2022 (09:39:55 CEST)
ARTICLE
|
doi:10.20944/preprints202204.0115.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
boron; fullerenes; chemical bond; electronic structure; DFT; localization; bond order; QTAIM; ELF; Hückeloid model; heat of formation
Online: 13 April 2022 (04:30:00 CEST)