Data Mining the C−C Cross‐Coupling Genome
Sign Up to like & getrecommendations! Published in 2019 at "ChemCatChem"
DOI: 10.1002/cctc.201900597
Abstract: The speed and precision of machine‐learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of… read more here.
Keywords: quantum chemical; chemical properties; coupling genome; cross ... See more keywords
A Quantum‐chemical Analysis on the Lewis Acidity of Diarylhalonium Ions
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200634
Abstract: Abstract Cyclic diaryliodonium compounds like iodolium derivatives have increasingly found use as noncovalent Lewis acids in the last years. They are more stable toward nucleophilic substitution than acyclic systems and are markedly more Lewis acidic.… read more here.
Keywords: lewis acidity; analysis lewis; chemical analysis; acidity diarylhalonium ... See more keywords
Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis.
Sign Up to like & getrecommendations! Published in 2017 at "ChemSusChem"
DOI: 10.1002/cssc.201701374
Abstract: The design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous… read more here.
Keywords: quantum chemical; chemical modeling; water; water oxidation ... See more keywords
Quantum chemical rovibrational analysis of aminoborane and its isotopologues
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26893
Abstract: Aminoborane, H2NBH2 and its isotopologues, H2N10BH2, D2NBD2, and D2N10BD2, have been studied by high‐level ab initio methods. All calculations rely on multidimensional potential energy surfaces and dipole moment surfaces including high‐order mode coupling terms, which… read more here.
Keywords: chemical rovibrational; rovibrational analysis; aminoborane; analysis aminoborane ... See more keywords
Promising insights in parallel grid‐based algorithms for quantum chemical topology
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27105
Abstract: Some straightforward improvements designed to make grid‐based quantum chemical topology more efficient and faster are presented. The strategy focuses on both the evaluation of the scalar function over three‐dimensional discrete grids and the algorithms aimed… read more here.
Keywords: topology; promising insights; chemical topology; based algorithms ... See more keywords
A simple and consistent quantum‐chemical fragmentation scheme for proteins that includes two‐body contributions
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27114
Abstract: The Molecular Fractionation with Conjugate Caps (MFCC) method is a popular fragmentation method for the quantum‐chemical treatment of proteins. However, it does not account for interactions between the amino acid fragments, such as intramolecular hydrogen… read more here.
Keywords: fragmentation scheme; fragmentation; scheme; quantum chemical ... See more keywords
Quantum Chemical and QM/MM Models in Biochemistry.
Sign Up to like & getrecommendations! Published in 2019 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-9608-7_4
Abstract: Quantum chemical (QC) calculations provide a basis for deriving a microscopic understanding of enzymes and photobiological systems. Here we describe how QC models can be used to explore the electronic structure, dynamics, and energetics of… read more here.
Keywords: biochemistry; models biochemistry; quantum chemical; chemical models ... See more keywords
Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3306-z
Abstract: AbstractColchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized… read more here.
Keywords: nmr esi; quantum chemical; complexes colchicine; studies complexes ... See more keywords
Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4035-2
Abstract: A series of facial fac-[Ir(5-R-bzq)3] and meridional mer-[Ir(5-R-bzq)3] Ir(III) complexes bearing benzo[h]quinoline-based ligands have been studied with the help of density functional theory (DFT) methods. A detailed electronic structure comparison of the two isomers has… read more here.
Keywords: quantum chemical; mer; chemical studies; iii complexes ... See more keywords
Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04959-y
Abstract: The electronic sensitivity and adsorption behavior for mercaptan natural gas of a Ca12O12 nanocluster were studied via ab initio computations. To be more specific, to fully grasp the influence of mercaptan molecules on the chemical… read more here.
Keywords: quantum chemical; ca12o12 nanocluster; chemical studies; gas ... See more keywords
Water structuring inside the cavities of cucurbit[n]urils (n = 5–8): a quantum-chemical forecast
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Inclusion Phenomena and Macrocyclic Chemistry"
DOI: 10.1007/s10847-017-0751-3
Abstract: In this work we report findings of the quantum-chemical examination of water structuring in the cavities of cucurbit[n]urils (CB[n]), n = 5–8 obtained within the density functional theory. The thermodynamically most stable structures of inclusion compounds (H2O)m@CB[n]… read more here.
Keywords: quantum chemical; cavities cucurbit; water; inside cavities ... See more keywords