DFT-Guided Mechanistic Insights into Chemodivergence: A Mixed Explicit–Implicit Solvent Description to Dictate the Chemoselectivity [PDF]
, 2023 Herein we report a density functional theory (DFT)-guided mechanistic investigation of the nitrile reduction reaction, which exhibits a solvent-dependent chemodivergence.
Debashis Adhikari (1417639) +3 more
core +3 more sources
Interaction of atomic hydrogen with monometallic Au(100), Cu(100), Pt(100) surfaces and surface of bimetallic Au@Cu(100), Au@Pt(100) overlayer systems: The role of magnetism [PDF]
Hydrogen, Fuel Cell & Energy Storage, 2018 The spin-polarized calculations in generalized gradient approximation density–functional theory (GGA–DFT) have been used to show how the existence of second metals can modify the atomic hydrogen adsorption on Au (100), Cu (100), and Pt (100) surfaces ...
Razeih Habibpour, Eslam Kashi
doaj +1 more source
Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
doaj +1 more source
Cumhuriyet Science Journal, 2023 Two new, bis-1,3,4-thiadiazoles derivatives (I and II), were prepared by cyclization reaction of oxalic acid with N-alkyl/allyl thiosemicarbazides and phosphorous oxychloride (POCl3).
Muhammet Çavuş, Şükriye Çakmak
doaj +1 more source
Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]
Journal of the Serbian Chemical Society, 2022 Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V. +8 more
doaj +1 more source
DFT-Machine Learning Approach for Accurate Prediction of pKa [PDF]
, 2021 In this study, we propose a novel method of pKa prediction in a diverse set of acids, which combines density functional theory (DFT) method with machine learning (ML) methods.
Yao-Hao Liu (11473689) +6 more
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A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
The Journal of Chemical Physics, 2022 We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) approach. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory (QDPT) and the Epstein–Nesbet partitioning to the DFT/MRCI Hamiltonian matrix.
Neville, Simon P., Schuurman, Michael S.
openaire +4 more sources
Optimized Power Consumption for Intelligent Architecture with AI/ML and IoT Integration [PDF]
E3S Web of ConferencesThe overall attempt addresses the merging of Artificial Intelligence (AI), Machine Learning (ML) and Internet of Things (IoT) technologies to benefit power usage in intelligent buildings.
Swetha Priya A. +2 more
doaj +1 more source
Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFT [PDF]
, 2019 The mixed-reference spin–flip time-dependent density functional theory (MRSF-TD-DFT) method eliminates the erroneous spin contamination of the SF-TD-DFT methodology, while retaining the conceptual and practical simplicity of the latter.
Seunghoon Lee (201604) +7 more
core +1 more source
cuiyist/MoS2-Au-MoS2: DFT codes for MoS2-Au-MoS2 [PDF]
, 2023 <p>DFT codes for MoS2-Au-MoS2</p ...
cuiyist
core +1 more source