ARTICLE
|
doi:10.20944/preprints202008.0153.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
transition metal oxides; density functional theory; DFT+U; materials modelling; phase diagrams
Online: 6 August 2020 (10:32:01 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)
ARTICLE
|
doi:10.20944/preprints202311.1204.v1
Online: 20 November 2023 (04:01:59 CET)
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/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/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
Online: 24 November 2019 (15:42:56 CET)
ARTICLE
|
doi:10.20944/preprints201807.0175.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
copper-catalysed; enantioselective; DFT
Online: 10 July 2018 (11:54:41 CEST)
ARTICLE
|
doi:10.20944/preprints201612.0109.v1
Online: 21 December 2016 (10:15:53 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/preprints202305.0548.v1
Online: 8 May 2023 (15:15:13 CEST)
ARTICLE
|
doi:10.20944/preprints202010.0139.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
spin crossover; transition metals; DFT
Online: 6 October 2020 (16:01:57 CEST)
ARTICLE
|
doi:10.20944/preprints201809.0176.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
formamide; silica; IR-spectroscopy; DFT
Online: 10 September 2018 (14:36:02 CEST)
ARTICLE
|
doi:10.20944/preprints201804.0364.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
palladium; catalysts; hydrogenation; kinetics; DFT
Online: 27 April 2018 (16:18:05 CEST)
ARTICLE
|
doi:10.20944/preprints201605.0002.v1
Online: 11 May 2016 (07:42:45 CEST)
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/preprints201810.0648.v1
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
zircon; xenocryst; alkali basalt; Ratanakiri Volcanic Province; trace elements; O- and Hf-isotopes; U-Pb; (U-Th)/He
Online: 29 October 2018 (04:17:53 CET)
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/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/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/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/preprints202011.0583.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Itaconic acid; U. maydis; Metabolic engineering; Fungi; Yeast
Online: 23 November 2020 (13:47:27 CET)
ARTICLE
|
doi:10.20944/preprints201907.0189.v1
Subject:
Computer Science And Mathematics,
Discrete Mathematics And Combinatorics
Keywords:
Fourier Theory; DFT in polar coordinates; polar coordinates; multidimensional DFT; discrete Hankel transform; discrete Fourier transform; orthogonality
Online: 16 July 2019 (08:00:00 CEST)
ARTICLE
|
doi:10.20944/preprints201907.0151.v1
Subject:
Computer Science And Mathematics,
Discrete Mathematics And Combinatorics
Keywords:
fourier theory; DFT in polar coordinates; polar coordinates; multidimensional DFT; discrete hankel transform; discrete fourier transform; orthogonality
Online: 11 July 2019 (05:09:11 CEST)
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)
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/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/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/preprints202107.0215.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
DFT; HOMO; LUMO; MEP; FMO; RDG; ADMET
Online: 9 July 2021 (10:22:59 CEST)
ARTICLE
|
doi:10.20944/preprints202103.0062.v1
Subject:
Medicine And Pharmacology,
Gastroenterology And Hepatology
Keywords:
Xanthohumol; Colon cancer; Molecular docking, DFT, ADMET
Online: 2 March 2021 (09:51:01 CET)
ARTICLE
|
doi:10.20944/preprints202011.0573.v1
Subject:
Physical Sciences,
Theoretical Physics
Keywords:
DFT-mBJ; magnetic moments; optical conductivity; perovskites
Online: 23 November 2020 (09:24:43 CET)
ARTICLE
|
doi:10.20944/preprints202007.0074.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Correlated Materials; Battery Materials; DMFT; DFT; MoO2
Online: 5 July 2020 (12:50:22 CEST)
ARTICLE
|
doi:10.20944/preprints201908.0030.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
biomass pyrolysis; alcohol dehydration; zeolite; DFT; ONIOM
Online: 2 August 2019 (10:50:24 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/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
Subject:
Engineering,
Automotive Engineering
Keywords:
Window Performance; Cold Air Film; U-Value; Wet hey
Online: 25 May 2021 (11:51:48 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/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/preprints202309.1115.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/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/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/preprints202112.0197.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
Zircon thermochronometry; α-dose; (U-Th)/He; Andes; Machu Picchu
Online: 13 December 2021 (12:33:09 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/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/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)
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/preprints202110.0186.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
Adsorption; DFT; Starch-based Activated Carbon; Kinetics; Thermodynamics
Online: 12 October 2021 (14:58:07 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0361.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
Fullerene; Hydrogenation; DFT; Functionalisation; Growth; xTB; REBO; Interstellar
Online: 21 September 2021 (12:31:21 CEST)
ARTICLE
|
doi:10.20944/preprints202008.0681.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Quantum mechanics; DFT; Pseudopotential; Total energy calculation; Software
Online: 30 August 2020 (17:37:33 CEST)
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/preprints201908.0238.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
aurora kinase A; molecular docking; DFT; MD simulation
Online: 23 August 2019 (05:01:40 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/preprints201803.0116.v1
Subject:
Chemistry And Materials Science,
Chemical Engineering
Keywords:
oxazole-triazole; inhibition corrosion; mild steel; EIS; DFT
Online: 15 March 2018 (05:10:29 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/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/preprints202111.0477.v1
Subject:
Environmental And Earth Sciences,
Geophysics And Geology
Keywords:
Cycladic Blueschist Unit; detrital zircon U-Pb dating; central Cyclades; Provenance
Online: 25 November 2021 (13:27:50 CET)
ARTICLE
|
doi:10.20944/preprints202105.0267.v1
Subject:
Medicine And Pharmacology,
Neuroscience And Neurology
Keywords:
Alzheimer’s disease; AD; blood-based biomarker; p53; unfolded p53; U-p53
Online: 12 May 2021 (11:21:18 CEST)
ARTICLE
Subject:
Physical Sciences,
Fluids And Plasmas Physics
Keywords:
U-bends; polymer drag reduction; flow redevelopment; bend curvature; PEO; HPAM
Online: 17 May 2020 (15:50:46 CEST)
ARTICLE
|
doi:10.20944/preprints202005.0278.v1
Subject:
Physical Sciences,
Fluids And Plasmas Physics
Keywords:
U-bend; oil-water flow; flow pattern; pressure losses; flow redevelopment
Online: 16 May 2020 (19:00:59 CEST)
ARTICLE
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
nickel-based super-alloys; M6C; u phase; long time exposure; M12C
Online: 16 September 2019 (01:22:39 CEST)
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/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/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/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/preprints202307.0905.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/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)
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/preprints202110.0269.v1
Subject:
Physical Sciences,
Chemical Physics
Keywords:
Hydrogen; DFT; Electronic Properties; Energy Storage; Perovskite type Hydrides
Online: 19 October 2021 (10:37:03 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0331.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
Adsorption; DFT; Cadmium(II) ion; Activated carbon; Kinetics; Thermodynamics
Online: 20 September 2021 (12:22:22 CEST)
ARTICLE
|
doi:10.20944/preprints202012.0537.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
2D materials; MoS2; molecular potentials; DFT, elastic constants; phonons
Online: 21 December 2020 (15:55:33 CET)
ARTICLE
|
doi:10.20944/preprints202007.0056.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Aggregation-induced emission; quinones; fluorescence; TD-DFT; quantum yield
Online: 5 July 2020 (08:38:20 CEST)
ARTICLE
|
doi:10.20944/preprints201912.0050.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
x-ray crystallography; h-bonding; acetone; fluorescence sensing; dft
Online: 4 December 2019 (12:22:21 CET)
ARTICLE
|
doi:10.20944/preprints201902.0262.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-Hydroxy-6-naphthoic acid; CO2 fixation; Carboxylation; DFT
Online: 28 February 2019 (07:00:19 CET)
COMMUNICATION
|
doi:10.20944/preprints201807.0221.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
N14; N18; density functional theory (DFT); high energy; stability
Online: 13 July 2018 (03:35:47 CEST)
ARTICLE
|
doi:10.20944/preprints201801.0260.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Acylhydrazone; Pyrazole; X-ray crystallography; DFT/B3LYP; Catecholase activity
Online: 28 January 2018 (12:44:49 CET)
ARTICLE
|
doi:10.20944/preprints201701.0031.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
TFT; complexes; luminescent; synthesis; Density functional theory (DFT)-computation
Online: 6 January 2017 (09:47:23 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/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/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/preprints202311.0743.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/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/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/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/preprints202005.0345.v1
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
conservation; deep learning; Earth Engine; remote sensing; renewable energy; Tensorflow; U-Net
Online: 21 May 2020 (11:41:37 CEST)
TECHNICAL NOTE
|
doi:10.20944/preprints201811.0529.v1
Subject:
Environmental And Earth Sciences,
Remote Sensing
Keywords:
Calving Front; Image Segmentation; U-Net; Convolutional Neural Network; Machine Learning; Greenland
Online: 21 November 2018 (14:05:00 CET)
ARTICLE
|
doi:10.20944/preprints201810.0624.v1
Subject:
Physical Sciences,
Particle And Field Physics
Keywords:
conformal invariance; brane world models; U(1) scalar-gauge field; dilaton field
Online: 26 October 2018 (10:33:55 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/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/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/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/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/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/preprints202201.0095.v2
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
antioxidant activity; eearomatization; frontier molecular orbital; fukui function f0; DFT
Online: 3 February 2022 (15:19:51 CET)
ARTICLE
|
doi:10.20944/preprints202003.0008.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
2D materials; photodetectors; oxidation; TiS3; TiO2; Raman spectroscopy; DFT GW
Online: 1 March 2020 (03:43:01 CET)
ARTICLE
|
doi:10.20944/preprints201909.0286.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
pd doped graphyne; dissolved gases; adsorption; density functional theory (dft)
Online: 25 September 2019 (16:01:58 CEST)
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/preprints201806.0423.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
DFT; periodic simulations; amorphous minerals; physico-chemical properties; super-cell
Online: 26 June 2018 (13:10:49 CEST)