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/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/preprints202311.1642.v1
Subject:
Biology And Life Sciences,
Toxicology
Keywords:
gasoline vapors; vitamin D3; turmeric; dietary supplements
Online: 27 November 2023 (04:27:57 CET)
ARTICLE
|
doi:10.20944/preprints202106.0691.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Calcitriol; Vitamin D3; Glioblastoma; Glioblastoma stem-like cells
Online: 29 June 2021 (08:37:43 CEST)
ARTICLE
|
doi:10.20944/preprints202006.0008.v1
Subject:
Medicine And Pharmacology,
Psychiatry And Mental Health
Keywords:
25-hydroxyvitamin D3; depression, anxiety; perceived stress; hostility
Online: 3 June 2020 (04:55:29 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)
HYPOTHESIS
|
doi:10.20944/preprints201709.0081.v1
Subject:
Medicine And Pharmacology,
Dietetics And Nutrition
Keywords:
sarcoidosis; monocytes; cancer; neoplasia; vitamin D; 25-hydroxyvitamin D3; 1,25-hydroxyvitamin D3; etiology; spontaneous remission of cancer; vitamin D side effects
Online: 18 September 2017 (14:21:11 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/preprints202402.1468.v1
Subject:
Chemistry And Materials Science,
Food Chemistry
Keywords:
in vitro digestion; gastric pH; vitamin D3; bioaccessibility; Infogest
Online: 26 February 2024 (14:11:22 CET)
ARTICLE
|
doi:10.20944/preprints202310.0216.v1
Subject:
Medicine And Pharmacology,
Obstetrics And Gynaecology
Keywords:
vaginal microbiota; D3-embryos; D5-blastocysts; ICSI; FIVET; ART
Online: 4 October 2023 (09:32:29 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/preprints202305.1366.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
regulatory macrophage; arginylglycylaspartic acid; vitamin D3; anti-inflammation; xenotrans-plantation
Online: 19 May 2023 (03:26:46 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0396.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
titanium; D3 vitamin; self-assembly; surface coating; calcium phosphates; corrosion properties
Online: 22 April 2020 (08:41:36 CEST)
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)
REVIEW
|
doi:10.20944/preprints202306.1703.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Cyclin D1; Cyclin D2; Cyclin D3; CDK4; cell cycle; proliferation; cancer; overgrowth
Online: 25 June 2023 (03:20:27 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/preprints202307.0896.v1
Subject:
Public Health And Healthcare,
Primary Health Care
Keywords:
type 2 diabetes mellitus; sarcopenia; serum vitamin D3 levels; nutritional intake; physical performance
Online: 13 July 2023 (08:08:00 CEST)
ARTICLE
|
doi:10.20944/preprints202112.0303.v1
Subject:
Computer Science And Mathematics,
Computational Mathematics
Keywords:
Discrete fractional-order system; Caputo delta fractional difference; Hidden attractor; Dihedral symmetry D3
Online: 20 December 2021 (10:20:56 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/preprints201701.0135.v1
Subject:
Medicine And Pharmacology,
Dietetics And Nutrition
Keywords:
nutritional intervention; menopausal women; vitamin D3-fortified yogurts; serum 25OHD dose response; seasonality interaction
Online: 31 January 2017 (12:01:31 CET)
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/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/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/preprints202310.0184.v1
Subject:
Medicine And Pharmacology,
Endocrinology And Metabolism
Keywords:
Prediabetes, type 2 diabetes mellitus, 25-hydroxyvitamin D3, inflammation, interleukins, TNF-α, NF-kB, MAPK
Online: 4 October 2023 (13:09:57 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)
COMMUNICATION
|
doi:10.20944/preprints202404.1269.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
vitamin D3; sulfur-saturated bovine lactoferrin-alginate complex coacervates; microbial transglutaminase; immune response; late-lactating dairy goats
Online: 18 April 2024 (14:05:22 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)
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/preprints202309.2096.v1
Subject:
Medicine And Pharmacology,
Gastroenterology And Hepatology
Keywords:
constipation; laxatives; liquid paraffin; fat-soluble vitamins; vitamin A; vitamin E; vitamin D3; vitamin K1; pharmacokinetics; experimental model.
Online: 29 September 2023 (09:52:43 CEST)
ARTICLE
|
doi:10.20944/preprints201609.0001.v1
Subject:
Medicine And Pharmacology,
Orthopedics And Sports Medicine
Keywords:
protein-disulfide isomerase-associated 3; osteoarthritis; extracorporeal shockwave therapy; 1α,25-Dihydroxyvitamin D3 signaling pathway; two dimensional electrophoresis
Online: 1 September 2016 (10:47:39 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/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/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/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/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
|
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/preprints202311.0214.v1
Subject:
Public Health And Healthcare,
Other
Keywords:
Alzheimer’s disease; α-lipoic acid; citicoline; extract of leaves green tea; extract of leaves olive tree; vitamin D3; selenium; scopolamine
Online: 3 November 2023 (05:04:23 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)
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/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/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/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/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)
REVIEW
|
doi:10.20944/preprints202103.0061.v1
Subject:
Medicine And Pharmacology,
Dermatology
Keywords:
vitamin D3, D2, calcitriol, oral, topical, serum 25-hydroxyvitamin D, psoriasis, skin diseases, UVB, phototherapy, sunshine, COVID-19, regulatory T lymphocytes
Online: 2 March 2021 (09:44:17 CET)