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/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)
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/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/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)
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/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/preprints202409.0893.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
DFT; ONIOM; 1,3-butadiene polymerization; stereospecificity; cis-1,4-polybutadiene; neodymium based Ziegler– Natta catalyst
Online: 11 September 2024 (11:26:04 CEST)
ARTICLE
|
doi:10.20944/preprints202407.2599.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
(U, Am)O2; structure; mixing enthalpy; elastic constant; density functional theory (DFT)
Online: 2 August 2024 (11:58:38 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1444.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
chalcone; homoisoflavones; benzylidenechromanones; anticancer activity; glutathione; N-acetylcysteine; thia-Michael addition; Molecular electrostatic; DFT calculations
Online: 17 July 2024 (12:43:52 CEST)
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/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)
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/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/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)
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/preprints202408.1099.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
multicomponent Ni(II); dual enclathration; C‒H⋯π (chelate ring); DFT; combined QTAIM/NCI plot analysis
Online: 15 August 2024 (08:55:46 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)
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/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)
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/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/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/preprints202410.1053.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Organic dopant; DFT calculations; Infrared intensities; Electro-Optical Parameters (EOP); atomic charges; atomic polar tensor (APT); doped P3HT
Online: 14 October 2024 (13:27:39 CEST)
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/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/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/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/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/preprints202409.0459.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Zinc(II); Centrifuge-less cloud point extraction; 6-Hexyl-4-(2-thiazolylazo)resorcinol; Spectrophotometric determination; TD DFT; Binuclear complex.
Online: 5 September 2024 (12:09:22 CEST)
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/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)
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/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/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/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)
REVIEW
|
doi:10.20944/preprints202407.0106.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
organosilicate glass (OSG); low-k dielectrics; thin film; electrical properties degradation; charge transport; trap energy; chemical composition; bonding configuration; density functional theory (DFT); photoluminescence
Online: 1 July 2024 (12:59:55 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)