Results 31 to 40 of about 203,361 (319)
Principles Determining the Structure of Transition Metals
Molecules, 2021 For the better part of a century researchers across disciplines have sought to explain the crystallography of the elemental transition metals: hexagonal close packed, body centered cubic, and face centered cubic in a form similar to that used to ...
Samuel K. Riddle +3 more
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Pharmaceuticals, 2022 The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by the
César A. Zapata-Acevedo +1 more
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A quantum theory atoms in molecules investigation of Lewis base protonation
International Journal of Quantum Chemistry, 2016 Natieli Alves da Silva +2 more
openalex +2 more sources
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
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Atomic Charges and Chemical Bonding in Y-Ga Compounds
Crystals, 2018 A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium.
Yuri Grin +3 more
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Molecules, 2022 The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan +2 more
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Analysis of the strength of interfacial hydrogen bonds between tubulin dimers using quantum theory of atoms in molecules. [PDF]
Biophys J, 2014 Ayoub AT +3 more
europepmc +3 more sources
Machine Learning for Quantum Mechanical Properties of Atoms in Molecules [PDF]
, 2015 We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach accuracies on par with
Hastie T. +7 more
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O centenário da Teoria de Bohr
Química Nova, 2013 The year 2013 marks the centennial of that wondrous year in which Niels Bohr proposed a novel theory about the constitution of atoms and small molecules after which the way we regard atoms and their behaviour began to be drastically altered. Bohr drew on
João Pedro Braga +1 more
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Molecules, 2023 The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C20H10)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the ...
Satoko Hayashi +3 more
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