ARTICLE
|
doi:10.20944/preprints201605.0002.v1
Online: 11 May 2016 (07:42:45 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/preprints201712.0173.v4
Subject:
Computer Science And Mathematics,
Analysis
Keywords:
Fourier transform; Fourier series; DTFT; DFT; generalized functions; tempered distributions; Schwartz functions; Poisson Summation Formula; discretization; periodization
Online: 21 November 2018 (11:09:28 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/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/preprints201612.0109.v1
Online: 21 December 2016 (10:15:53 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/preprints201804.0364.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
palladium; catalysts; hydrogenation; kinetics; DFT
Online: 27 April 2018 (16:18:05 CEST)
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/preprints201701.0029.v2
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
electron transfer; Marcus equation; enzymatic fuel cell; hydrogen oxidation; electrode adsorption; DFT; bioelectrochemistry
Online: 9 January 2017 (02:49:00 CET)
ARTICLE
|
doi:10.20944/preprints202008.0314.v2
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
northeast Tibet; Proto-Tethyan Ocean; early Silurian; eastern Kunlun Orogenic Belt; gabbro; zircon U–Pb dating
Online: 31 August 2020 (09:57:20 CEST)
ARTICLE
|
doi:10.20944/preprints201809.0532.v1
Subject:
Chemistry And Materials Science,
Electrochemistry
Keywords:
metal doping; nickel-based catalyst; transition metals; synthesis; hydrogen oxidation reaction; exchange current density; alkaline medium; DFT; hydrogen binding energy; hydroxide binding energy
Online: 27 September 2018 (04:59:46 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/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/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/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)
ARTICLE
|
doi:10.20944/preprints201806.0344.v1
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
hetaoergai pluton; Yagan Belt; I-type granites; geochemistry; zircon U–Pb dating; Sr–Nd–Hf isotopes
Online: 22 June 2018 (05:04:29 CEST)
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)
ARTICLE
|
doi:10.20944/preprints202106.0498.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
azobenzene; transition density matrix; exciton; charge transfer; excited states; TD-DFT; ADC(2)
Online: 21 June 2021 (10:20:13 CEST)
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/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/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/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/preprints201806.0418.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
ice XIV; vibrational spectrum; hydrogen bond; CASTEP, first-principles; DFT
Online: 26 June 2018 (12:44:03 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
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/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
|
doi:10.20944/preprints201806.0110.v2
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Pb(II)-BHA; lead chemistry; metal-organic collectors; DFT calculation; surface activation
Online: 25 July 2018 (05:29:34 CEST)
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/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/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)
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/preprints201806.0477.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
radicals; exchange coupling; cross-coupling; broken symmetry DFT; EPR spectroscopy; X-ray crystallography; redox chemistry
Online: 28 June 2018 (15:32:47 CEST)
ARTICLE
|
doi:10.20944/preprints202007.0742.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
KID protocol; Global Reactivity; Conceptual DFT; Kopmans’ Theorem; Mo–oxo Complexes; Hydrogen production
Online: 31 July 2020 (10:09:50 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/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/preprints202108.0469.v2
Subject:
Computer Science And Mathematics,
Artificial Intelligence And Machine Learning
Keywords:
U-shape network; fully convolutional networks; deep learning; macula fovea; ultra-widefield Fundus images
Online: 7 September 2021 (11:51:17 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)
CONCEPT PAPER
|
doi:10.20944/preprints202106.0075.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Chemical bonding; nanostructured materials; electron diffraction; quantum crystallography; QCBED; Density Functional Theory; QCBED-DFT
Online: 2 June 2021 (12:19:23 CEST)
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/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)
TECHNICAL NOTE
|
doi:10.20944/preprints201906.0136.v1
Subject:
Engineering,
Electrical And Electronic Engineering
Keywords:
Active reflection coefficients; realised gain; multi-port antennas; U-slotted microstrip patch; quadrifilar helical antennas
Online: 14 June 2019 (15:07:34 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/preprints202107.0503.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Cytotoxicity; Glioblastoma multiform; Lactate dehydrogenase (LDH); Poly D- L-lactic-co-glycolic acid (PLGA); U-87 MG glioma cell lines
Online: 21 July 2021 (16:37:21 CEST)
ARTICLE
|
doi:10.20944/preprints201910.0374.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
conjugated diradicals; DFT; broken symmetry; double exciton state; TDDFT; spin-flip TDDFT; diradical character; NFOD descriptor
Online: 31 October 2019 (15:29:31 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/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
Subject:
Chemistry And Materials Science,
Electrochemistry
Keywords:
titanium dental implant; vitamin D3; bioactive coating; anticorrosion protection; EIS; DFT
Online: 10 September 2019 (11:35:26 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/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)
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)
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/preprints201807.0568.v1
Subject:
Computer Science And Mathematics,
Analysis
Keywords:
conformal field theory; ground states; dual nets; U(1)-current algebra; Virasoro algebra
Online: 30 July 2018 (08:29:10 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/preprints201809.0547.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
ice X; vibrational spectrum; first-principles DFT; Raman scattering; IR absorption
Online: 27 September 2018 (13:25:06 CEST)
ARTICLE
|
doi:10.20944/preprints201904.0014.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Alignment; assembly; taxonomic classification; time series; data transformation; DWT; DFT; PAA; data compression; compressive genomics
Online: 1 April 2019 (13:29:58 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
|
doi:10.20944/preprints201912.0248.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
polymer brush bilayers; non-linear response regime; non-Newtonian complex fluids; stationary shear motion; density functional theory (DFT); scaling arguments; phenomenological arguments
Online: 19 December 2019 (07:10:21 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/preprints202107.0222.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
Graphene oxide; Quantum Dots; TD-DFT; Absorption; Quenching effect; Concentration; Optical Response
Online: 9 July 2021 (13:22:41 CEST)
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/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/preprints202007.0406.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
x-ray photoelectron spectroscopy; XPS; self-assembled monolayer; SAM; collective electrostatic; band-structure calculation; density-functional theory; DFT
Online: 19 July 2020 (10:40:47 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/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/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/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/preprints202109.0331.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/preprints202012.0803.v1
Subject:
Social Sciences,
Education
Keywords:
educational concept; green business school; new green deal; interdisciplinary capacity and movement building; green failure; young generation collaboration network; prevent big ideas from failure, theory U, science and action-based research, design thinking
Online: 31 December 2020 (12:44:11 CET)
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)
REVIEW
|
doi:10.20944/preprints202201.0316.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
elongation factor Tu; evolution of the genetic code; four-way wobbling; genetic code degeneracy; inosine; mitochondria; queuosine; superwobbling; tRNA modification; tRNA wobble U modification
Online: 21 January 2022 (08:53:37 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/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/preprints202112.0296.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Plasmodium falciparum dihydroorotate dehydrogenase; fragment-based drug design; 2D-QSAR; DFT calculation; Lead optimization; Induced Fit docking
Online: 20 December 2021 (09:39:42 CET)
ARTICLE
|
doi:10.20944/preprints202008.0690.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Theopapuamides A-D; Virtual Screening; Chemoinformatics; Conceptual DFT; Computational Peptidology; Bioavailability; Bioactivity Scores; ADMET
Online: 31 August 2020 (03:57:38 CEST)
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
Online: 24 November 2019 (15:42:56 CET)
ARTICLE
|
doi:10.20944/preprints201910.0326.v1
Subject:
Biology And Life Sciences,
Anatomy And Physiology
Keywords:
center of pressure (cop); average entropy (ae); entropy of entropy (eoe); multiscale entropy (mse), inverted u curve; biological disorder; biological complexity
Online: 29 October 2019 (10:01:12 CET)
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/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/preprints202011.0047.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Photodynamic Therapy; Charge Transfer; Electronically Excited States; Anthraquinone; DNA; Molecular Dynamics; TD-DFT; Transition-Density Analysis
Online: 2 November 2020 (14:15:09 CET)
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/preprints202202.0301.v1
Subject:
Biology And Life Sciences,
Ecology, Evolution, Behavior And Systematics
Keywords:
deep learning; U-Net; semantic segmentation; schistosomiasis; aquatic vegetation; Neglected Tropical Diseases; Senegal River Basin
Online: 24 February 2022 (07:38:13 CET)
ARTICLE
|
doi:10.20944/preprints202101.0488.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Metal-carbonyl complexes; [FeFe]-hydrogenases; density functional theory; time-dependent DFT; organometallic photochemistry
Online: 25 January 2021 (11:43:03 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/preprints202112.0450.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
polymerization catalysis; machine learning; nanoclusters; DFT; Raman spectrum; IR spectrum; Lewis bases
Online: 28 December 2021 (14:04:10 CET)
ARTICLE
|
doi:10.20944/preprints202204.0064.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
low-Miller-index; High pressure; (101) plane; DFT calculation; LLM-105
Online: 7 April 2022 (14:27:56 CEST)
ARTICLE
|
doi:10.20944/preprints202008.0351.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
discodermins A-H; chemical reactivity theory; conceptual DFT; global and local reactivity descriptors; pKa; bioavailability; bioactivity scores; ADME
Online: 17 August 2020 (04:45:58 CEST)
ARTICLE
|
doi:10.20944/preprints202012.0364.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Molecular Electron Density Theory; Norbornadiene; Diazoalkanes; Conceptual DFT; Electron Localization Function.
Online: 15 December 2020 (10:04:22 CET)
ARTICLE
Subject:
Environmental And Earth Sciences,
Geochemistry And Petrology
Keywords:
Eclogite xenolith; kimberlite; zircon; U-Pb age; Hf isotopes; Ukrainian Shield; Devonian; East European Platform.
Online: 5 October 2021 (15:43:55 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
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/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/preprints202111.0430.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Ab initio DFT/B3LYP/6-311G/Auto calculation; hydrazine; Hirshfeld surface; hydrogen interactions; single-crystal X-ray study
Online: 23 November 2021 (15:03:30 CET)
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/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/preprints202111.0568.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Graptopetalum paraguayense E. Walter; anti-HSV activities; hydroxybenzoic (phenolic) acids; molecular docking; DFT.
Online: 15 December 2021 (10:58:46 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/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)
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)