Theoretical Chemistry
ARTICLE
|
doi:10.20944/preprints202408.1357.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
chemical graph; planar graph; Euler's formula; invariant states
Online: 19 August 2024 (14:02:09 CEST)
Wed, 7 August 2024
ARTICLE
|
doi:10.20944/preprints202408.0514.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
merocyanines; types of solvatochromism; solvent effects; PCM calculations; Fukui electrophilic function
Online: 7 August 2024 (14:03:02 CEST)
Tue, 30 July 2024
ARTICLE
|
doi:10.20944/preprints202407.2366.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
C-S borlation; DFT; 1,4-benzoquinone; Bis(pinacolato)diboron; methyl(p-tolyl)sulfane
Online: 30 July 2024 (07:30:17 CEST)
Tue, 23 July 2024
ARTICLE
|
doi:10.20944/preprints202407.1747.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
adsorption; binding; HOMO; LUMO; descriptors; ions; water; dymethyl cabonate; aliminium oxide; graphene; gold; aqueous electrolyte
Online: 23 July 2024 (07:20:06 CEST)
Fri, 19 July 2024
ARTICLE
|
doi:10.20944/preprints202407.1551.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
DFT; Diacetamides; Pyrolysis; IBSI; NBO; Reaction Mechanism
Online: 19 July 2024 (10:57:23 CEST)
Wed, 17 July 2024
ARTICLE
|
doi:10.20944/preprints202407.1381.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
molecular dynamics; infrared spectroscopy; methodology
Online: 17 July 2024 (13:30:55 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1367.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Lorentz force density; Quantum Chemical Topology; topological index; Poincaré-Hopf theorem; vector field
Online: 17 July 2024 (08:11:24 CEST)
Mon, 15 July 2024
ARTICLE
|
doi:10.20944/preprints202407.1219.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
aló tropos; materiales; semiconductores
Online: 15 July 2024 (15:01:31 CEST)
Fri, 12 July 2024
ARTICLE
|
doi:10.20944/preprints202407.1077.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
hidrocarburos aromá ticos policí clicos; materiales; superconductores
Online: 12 July 2024 (14:49:45 CEST)
Tue, 2 July 2024
ARTICLE
|
doi:10.20944/preprints202407.0172.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
atom; periodic table; electron dynamics; energy degeneracy; chemical bonding
Online: 2 July 2024 (14:49:21 CEST)
Mon, 1 July 2024
ARTICLE
|
doi:10.20944/preprints202407.0102.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Coupled Cluster; geometry optimization; N-N bond fission; QTAIM analysis; electron structure
Online: 1 July 2024 (12:57:10 CEST)
Thu, 9 May 2024
ARTICLE
|
doi:10.20944/preprints202405.0576.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Graphene oxide; Density Functional Theory; Heavy metals; Adsorption
Online: 9 May 2024 (09:15:26 CEST)
Mon, 6 May 2024
ARTICLE
|
doi:10.20944/preprints202405.0282.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
N→ C dative bond; chalcogen bond; chalcogenadiazole; fullerene C60
Online: 6 May 2024 (09:59:15 CEST)
ARTICLE
|
doi:10.20944/preprints202405.0242.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Hydrogen storage; clathrate hydrates; pentagonal dodecahedron cavity; static electric field; density functional theory
Online: 6 May 2024 (07:32:42 CEST)
Mon, 1 April 2024
ARTICLE
|
doi:10.20944/preprints202404.0052.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Herbicides; auxins; molecular dynamics; machine learning
Online: 1 April 2024 (12:43:09 CEST)
Wed, 20 March 2024
ARTICLE
|
doi:10.20944/preprints202403.1191.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Molecular Dynamics; self-assembly; depolymerization; demicellization; cargo release.; spherical brushes
Online: 20 March 2024 (12:18:14 CET)
Wed, 28 February 2024
ARTICLE
|
doi:10.20944/preprints202402.1617.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
ionic liquids; ZIF-8; density functional theory
Online: 28 February 2024 (08:31:34 CET)
Mon, 12 February 2024
ARTICLE
|
doi:10.20944/preprints202402.0655.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
hydrogen; embrittlement; niobium carbide; titanium carbide; vanadium carbide; manganese sulfide
Online: 12 February 2024 (10:26:15 CET)
Mon, 5 February 2024
ARTICLE
|
doi:10.20944/preprints202402.0251.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
B3LYP hybrid functional; solvent effect; geometry optimization; electron structure; spin density; electron transitions
Online: 5 February 2024 (13:30:03 CET)
Tue, 9 January 2024
REVIEW
|
doi:10.20944/preprints202401.0704.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
green solvents; implicit solvation models; explicit solvation models; hybrid solvation models; solute-solvent interactions; polarizable continuum model; water molecules in biomolecules’ interactions
Online: 9 January 2024 (07:36:41 CET)
Thu, 28 December 2023
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)
Wed, 27 December 2023
ARTICLE
|
doi:10.20944/preprints202312.2109.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Copper-doped zinc oxide clusters; Density functional theory; Structural evolution; Reactivity
Online: 27 December 2023 (11:52:58 CET)
ARTICLE
|
doi:10.20944/preprints202312.0145.v2
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
oxygen evolution reaction; Density Functional Theory; reaction mechanisms; spinel oxides
Online: 27 December 2023 (09:10:18 CET)
Thu, 21 December 2023
ARTICLE
|
doi:10.20944/preprints202312.1647.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
transition metal complexes; oxide nanomaterials; NiO; molecular precursors; chemical vapor deposition; density functional theory; simulations
Online: 21 December 2023 (14:40:00 CET)
Wed, 20 December 2023
ARTICLE
|
doi:10.20944/preprints202312.1490.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Atomic force microscope; friction force microscope; classical molecular dynamics; friction; stick-slip motion
Online: 20 December 2023 (12:16:58 CET)
Fri, 15 December 2023
ARTICLE
|
doi:10.20944/preprints202312.1125.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
graphene; nano-ribbons; long range effects
Online: 15 December 2023 (05:32:33 CET)
Tue, 12 December 2023
ARTICLE
|
doi:10.20944/preprints202312.0759.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
N-H bond activation of ammonia; support effect; boron nitride; ruthenium; density functional theory calculation.
Online: 12 December 2023 (06:40:25 CET)
Tue, 5 December 2023
ARTICLE
|
doi:10.20944/preprints202312.0145.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
oxygen evolution reaction; Density Functional Theory; reaction mechanisms; spinel oxides
Online: 5 December 2023 (04:30:54 CET)
Mon, 13 November 2023
ARTICLE
|
doi:10.20944/preprints202311.0751.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Density Functional Theory; Methanol dehydrogenation reaction; Nudged Elastic Band; Activation Energy; Reaction Energy
Online: 13 November 2023 (11:00:13 CET)
Tue, 17 October 2023
ARTICLE
|
doi:10.20944/preprints202310.1030.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
quantum computing; quantum algorithms; quantum phase estimation; quantum computer simulator; quantum phase estimation; education
Online: 17 October 2023 (09:42:02 CEST)
Tue, 3 October 2023
ARTICLE
|
doi:10.20944/preprints202310.0103.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
quinones; machine learning; ridge regression; decision tree; ensemble methods; density functional theory; organic electrode materials
Online: 3 October 2023 (09:14:18 CEST)
Sun, 1 October 2023
ARTICLE
|
doi:10.20944/preprints202310.0008.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Coupled Cluster; geometry optimization; N-N bond splitting; QTAIM analysis; electron structure
Online: 1 October 2023 (08:18:21 CEST)
Tue, 26 September 2023
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)
Tue, 19 September 2023
ARTICLE
|
doi:10.20944/preprints202309.1194.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Randić index; tricyclic graph; graph transformation
Online: 19 September 2023 (07:59:59 CEST)
Wed, 13 September 2023
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)
Fri, 1 September 2023
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)
Tue, 29 August 2023
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/preprints202308.1873.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Tyrosinases; melanogenesis; inhibitors; computatinal analysis; van der Waals interactions
Online: 29 August 2023 (04:34:23 CEST)
Wed, 2 August 2023
ARTICLE
|
doi:10.20944/preprints202308.0117.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
reaction mechanism, solvent, antioxidant, metal influence
Online: 2 August 2023 (08:16:52 CEST)
Fri, 21 July 2023
ARTICLE
|
doi:10.20944/preprints202307.1488.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
bis(arylydene)cycloalkanone dyes; photophysical properties; photochemical properties; absorption; luminescence; trans-cis isomerization; quantum chemistry; density functional theory; potential energy surface; conical intersection
Online: 21 July 2023 (08:49:19 CEST)
Fri, 7 July 2023
ARTICLE
|
doi:10.20944/preprints202307.0483.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
(Hyper)polarizability; Density Functional Theory; Molecular Switches; Photochromism; Two-Photon absorption; Dithienylethene; bis(ethylene-1,2-dithiolato; Excited-state Energy Transfer
Online: 7 July 2023 (10:49:58 CEST)
Wed, 14 June 2023
ARTICLE
|
doi:10.20944/preprints202306.0967.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Lumefantrine; Anti-malarial activity; Spectral analysis; HOMO-LUMO; Molecular structure
Online: 14 June 2023 (03:28:53 CEST)
Tue, 13 June 2023
REVIEW
|
doi:10.20944/preprints202306.0955.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Chemical Warfare Agents; Hydrolysis; Oxidation; Reaction Mechanism; MOF
Online: 13 June 2023 (15:59:39 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0912.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
FePr monolayer; SF6 decomposition gases; First-principles calculations; Sensing mechanism
Online: 13 June 2023 (09:25:01 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0908.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
azapeptide; foldamer; conformers; hydrogen bond; nbo
Online: 13 June 2023 (08:56:45 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)
Fri, 26 May 2023
ARTICLE
|
doi:10.20944/preprints202305.1903.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Analysis of magnetic shieldings; electronic mechanisms; LRESC-Loc; Ligand-dependent
Online: 26 May 2023 (09:41:54 CEST)
Thu, 25 May 2023
ARTICLE
|
doi:10.20944/preprints202305.1730.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
DSSC; TDDFT; power conversion efficiency; diphenylamine
Online: 25 May 2023 (03:54:25 CEST)
Wed, 5 April 2023
ARTICLE
|
doi:10.20944/preprints202304.0044.v2
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Dioxins; POPs; h-BNC; graphene; white graphene; SERS; Raman
Online: 5 April 2023 (12:12:24 CEST)
Tue, 4 April 2023
ARTICLE
|
doi:10.20944/preprints202304.0044.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Dioxins; POPs; h-BNC; graphene; white graphene; SERS; Raman
Online: 4 April 2023 (12:29:57 CEST)
Fri, 3 March 2023
ARTICLE
|
doi:10.20944/preprints202303.0053.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
IP8; inositol pyrophosphates; conformation; NMR; ringflip; molecular switch; pH sensing; coordination
Online: 3 March 2023 (03:30:43 CET)
Thu, 23 February 2023
SHORT NOTE
|
doi:10.20944/preprints202302.0406.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
fuel debris; corium; thermal conductivity; molten core; ZrO2; ZrSiO4; (U,Zr)SiO4; UO2
Online: 23 February 2023 (09:40:22 CET)
Thu, 16 February 2023
ARTICLE
|
doi:10.20944/preprints202302.0259.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
External electric field; reaction selectivity; explosive sensitivity; intermolecular hydrogen exchange concerted reaction; surface electrostatic potential
Online: 16 February 2023 (02:07:32 CET)
Thu, 17 November 2022
ARTICLE
|
doi:10.20944/preprints202211.0334.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
CO2 reduction; copper catalysts; metal doping; density functional calculations
Online: 17 November 2022 (10:00:37 CET)
Tue, 15 November 2022
ARTICLE
|
doi:10.20944/preprints202211.0283.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
dioxins; lipid membranes; molecular dynamics; QM/MM; EDA
Online: 15 November 2022 (09:50:18 CET)
Mon, 10 October 2022
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)
Thu, 15 September 2022
ARTICLE
|
doi:10.20944/preprints202209.0218.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Scutellaria baicalensis; phytochemicals; glioblastoma multiforme; in silico
Online: 15 September 2022 (03:55:58 CEST)
Fri, 12 August 2022
REVIEW
|
doi:10.20944/preprints202208.0230.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
chemoinformatics; compound databases; chemical space; diversity; drug discovery; openscience; pseudo-natural product
Online: 12 August 2022 (08:39:40 CEST)
Wed, 6 July 2022
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)
Tue, 10 May 2022
ARTICLE
|
doi:10.20944/preprints202205.0139.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
DESs; polarity; hydrophobicity; contact angle; solvatochromism; materials characterization
Online: 10 May 2022 (10:26:38 CEST)
Fri, 6 May 2022
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)
Wed, 13 April 2022
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)
Fri, 25 March 2022
ARTICLE
|
doi:10.20944/preprints202203.0340.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Monte Carlo simulations; self-assembled overlayers; openwork structures; surface nanopatterns; positional isomers
Online: 25 March 2022 (07:53:52 CET)
Thu, 10 February 2022
REVIEW
|
doi:10.20944/preprints202202.0154.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
computational chemistry; fragment screening; MD; MIP; molecular dynamics; molecular imprinting; molecularly imprinted polymer; simulation; template
Online: 10 February 2022 (14:37:50 CET)
Thu, 3 February 2022
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)
Wed, 19 January 2022
REVIEW
|
doi:10.20944/preprints202201.0266.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
smectic T; lamellar; tetragonal symmetry; liquid crystals; square lattice; lattice parameter; thermotropic; two-dimensional organization; 2D positional order; quaternary ammonium
Online: 19 January 2022 (08:45:23 CET)
Fri, 14 January 2022
ARTICLE
|
doi:10.20944/preprints202201.0219.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Diels-Alder reaction, AMADAR, reaction force analysis, natural population analysis, Hell-man-Feynman forces
Online: 14 January 2022 (16:53:36 CET)
Thu, 6 January 2022
ARTICLE
|
doi:10.20944/preprints202201.0095.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Antioxidant activity, HAT, SET-PT, SPLET, frontier molecular orbital
Online: 6 January 2022 (18:04:32 CET)
Tue, 19 October 2021
ARTICLE
|
doi:10.20944/preprints202110.0274.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
TDDFT; CC2; UV/VIS spectra; vibronic coupling; HR factors; Reorganization Energies
Online: 19 October 2021 (11:58:22 CEST)
Thu, 26 August 2021
ARTICLE
|
doi:10.20944/preprints202108.0500.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
molecular electric potentials; spatial confinement; intermolecular interactions
Online: 26 August 2021 (07:46:43 CEST)
Wed, 25 August 2021
ARTICLE
|
doi:10.20944/preprints202108.0499.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Clusters; planar tetracoordinate carbon (ptC); local and global aromaticity; chemical bonding; orbital localization; electron localization function (ELF); electron delocalization; current density analysis.
Online: 25 August 2021 (16:31:03 CEST)
Mon, 21 June 2021
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)
Mon, 8 February 2021
ARTICLE
|
doi:10.20944/preprints202102.0171.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
P–fertility, orthophosphate, glycerolphosphate, inositolhexaphosphate, goethite, adsorption, surface complexation, MD simulations, QMMM
Online: 8 February 2021 (07:43:53 CET)
Tue, 12 January 2021
ARTICLE
|
doi:10.20944/preprints202101.0233.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
group-additivity method; vapour pressure; Gibbs free energy of vaporization; entropy of vaporization
Online: 12 January 2021 (17:31:31 CET)
Mon, 31 August 2020
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)
Tue, 25 August 2020
REVIEW
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
carbone complexes; carbido complexes; transition metal complexes; chemical bonding
Online: 25 August 2020 (04:16:15 CEST)
Mon, 17 August 2020
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)
Fri, 31 July 2020
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)
Wed, 15 July 2020
ARTICLE
|
doi:10.20944/preprints202007.0332.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Car-Parrinello molecular dynamics; ab-initio molecular dynamics; sum-frequency generation spectroscopy; maximally localized Wannier orbitals
Online: 15 July 2020 (10:25:31 CEST)
Thu, 16 April 2020
HYPOTHESIS
|
doi:10.20944/preprints202004.0269.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
COVID-19; SARS-CoV-2; pandemic; antibiotics; immune response; mitochondria; epidemiology; health policy
Online: 16 April 2020 (12:14:30 CEST)
Thu, 2 April 2020
REVIEW
|
doi:10.20944/preprints202004.0012.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
chemoinformatics; chemical space; database; LANaPD; molecular diversity; drug discovery; natural sources
Online: 2 April 2020 (04:47:13 CEST)
Fri, 17 January 2020
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
theory; simulation; computational power; epochs, science history
Online: 17 January 2020 (10:25:26 CET)
Thu, 31 October 2019
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)
Wed, 16 October 2019
ARTICLE
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
structure prediction; Rosetta; computational modeling; protein design
Online: 16 October 2019 (05:40:52 CEST)
Mon, 12 August 2019
ARTICLE
|
doi:10.20944/preprints201908.0141.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Metal-Organic Framework; Post-Synthetic Modification; Iridium Catalysis; Water Oxidation; Water Splitting
Online: 12 August 2019 (11:53:55 CEST)
Thu, 13 June 2019
REVIEW
|
doi:10.20944/preprints201906.0118.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
beef tallow biodiesel; fatty acid esters; atomic charge; molecular dipole moment; HOMO-LUMO energy gap; electrostatic potential
Online: 13 June 2019 (09:37:39 CEST)
Wed, 8 May 2019
ARTICLE
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
structure prediction; Rosetta; computational modeling; protein design
Online: 8 May 2019 (08:24:25 CEST)
Wed, 24 April 2019
ARTICLE
|
doi:10.20944/preprints201904.0263.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
structure prediction; Rosetta; computational modeling; protein design
Online: 24 April 2019 (10:16:38 CEST)
Wed, 17 April 2019
REVIEW
|
doi:10.20944/preprints201904.0201.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
systems chemistry; systems protobiology; molecular dynamics; GARD; lipid world; micelle; origin of life
Online: 17 April 2019 (11:29:27 CEST)
Thu, 11 April 2019
REVIEW
|
doi:10.20944/preprints201904.0140.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
waste cooking oils; plasticizers; syngas; volatile organic compounds
Online: 11 April 2019 (10:32:33 CEST)
Tue, 26 February 2019
ARTICLE
|
doi:10.20944/preprints201902.0237.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
PCTA/PT/DTs; formation mechanism; radical/molecule coupling; density functional theory; rate constant
Online: 26 February 2019 (11:29:37 CET)
Fri, 1 February 2019
ARTICLE
|
doi:10.20944/preprints201902.0013.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Heavy metal; Agricultural waste; Low-cost adsorbent; Wastewater; Toxicity
Online: 1 February 2019 (10:33:23 CET)
Thu, 24 January 2019
ARTICLE
|
doi:10.20944/preprints201901.0251.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
single atom; chemistry foundations; chemistry methodology; Bose-Einstein condensate; chemistry and physics
Online: 24 January 2019 (10:07:29 CET)
Thu, 10 January 2019
ARTICLE
|
doi:10.20944/preprints201901.0097.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
2-Hydroxypropyl-β-cyclodextrin (HPβCD); Replica exchange molecular dynamics (REMD); Conformational change; Cavity self-closure
Online: 10 January 2019 (11:43:44 CET)
Wed, 19 December 2018
ARTICLE
|
doi:10.20944/preprints201812.0233.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
First principles, Exchange energy, magnetocrystalline anisotropy
Online: 19 December 2018 (07:58:19 CET)
Mon, 10 December 2018
ARTICLE
|
doi:10.20944/preprints201812.0101.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Vibrational spectroscopy; Matched filter; Signal processing; Density functional theory; Anharmonicity
Online: 10 December 2018 (12:41:14 CET)
Sun, 2 December 2018
REVIEW
|
doi:10.20944/preprints201810.0653.v3
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
Online: 2 December 2018 (09:39:19 CET)
Fri, 30 November 2018
ARTICLE
|
doi:10.20944/preprints201811.0627.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
chemical space; chemical data set; chemoinformatics; consensus diversity plot; drug discovery; molecular diversity; visualization
Online: 30 November 2018 (10:06:15 CET)
Mon, 26 November 2018
REVIEW
|
doi:10.20944/preprints201810.0653.v2
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
Online: 26 November 2018 (05:05:03 CET)
Mon, 29 October 2018
REVIEW
|
doi:10.20944/preprints201810.0653.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
automated algorithm; molecular dynamics; graph theory; statistical rate theory; kinetics simulations
Online: 29 October 2018 (04:56:16 CET)