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/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/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/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
|
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/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/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/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/preprints202311.1204.v1
Online: 20 November 2023 (04:01:59 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/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/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/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/preprints202309.0815.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)
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/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)
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/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)
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/preprints202405.0480.v1
Subject:
Applied Physics,
Physical Sciences
Keywords:
Refractive index; resonance frequency; DFT; optical path length; elasto-optic constants
Online: 9 May 2024 (12:17:47 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)