ARTICLE
|
doi:10.20944/preprints201605.0002.v1
Online: 11 May 2016 (07:42:45 CEST)
ARTICLE
|
doi:10.20944/preprints201612.0109.v1
Online: 21 December 2016 (10:15:53 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/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/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)
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/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/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)
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)
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/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/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/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/preprints202008.0681.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/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/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/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/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)
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/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/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/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)
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/preprints201806.0423.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/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
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/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/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/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/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/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/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/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/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/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/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/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/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/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/preprints201809.0547.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/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/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/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/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/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/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/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/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/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/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/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/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/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/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/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/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/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/preprints202007.0742.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/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
Online: 24 November 2019 (15:42:56 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/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/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/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/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)
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)
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/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/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/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/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/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/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)
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/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/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/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/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/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/preprints202304.0107.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/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/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/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/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/preprints202307.1860.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/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/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/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/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/preprints202305.0548.v1
Online: 8 May 2023 (15:15:13 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)
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/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/preprints202308.0975.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)