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| Open AccessPyrolytic elimination of ethylene from ethoxyquinolines and ethoxyisoquinolines: a computational study
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| Open AccessEffects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO5 compound
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| Open AccessMathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications
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| Open AccessA spectroscopic and quantum chemical calculation method for the characterisation of metal ions complexed with propyl gallate and procyanidins
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| Open AccessEvaluation of polyanionic cyclodextrins as high affinity binding scaffolds for fentanyl
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| Open AccessThe effect of long-range interactions on the infrared and Raman spectra of aragonite (CaCO3, Pmcn) up to 25 GPa
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| Open AccessReactivity of a model of B3P3-doped nanographene with up to three CO2 molecules
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| Open AccessDressed jeff-1/2 objects in mixed-valence lacunar spinel molybdates
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| Open AccessEstimation of dye concentration by using Kubelka–Munk and Allen–Goldfinger reflective models: comparing the performance
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| Open AccessAtomistic-geometric simulations to investigate the mechanical stability of monocrystalline sI methane hydrates under pressure
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| Open AccessUnderstanding the electronic pi-system of 2D covalent organic frameworks with Wannier functions
- Konrad Merkel
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| Open AccessAntibiotic-sterol interactions provide insight into the selectivity of natural aromatic analogues of amphotericin B and their photoisomers
- Julia Borzyszkowska-Bukowska
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| Open AccessIn silico and in vitro studies confirm Ondansetron as a novel acetylcholinesterase and butyrylcholinesterase inhibitor
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| Open AccessIntegrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
- Satish Anandan
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| Open AccessInducing high exo selectivity in Diels–Alder reaction by dimethylborane substituent: a DFT study
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| Open AccessDesign of ionic liquids containing glucose and choline as drug carriers, finding the link between QM and MD studies
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| Open AccessQuantitative structure–activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes
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| Open AccessThe dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene
- Anjay Manian
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| Open AccessHollow and porous TiO2 in PVA matrix nanocomposite green synthesis using ionic liquid micelle for Congo red removal from contaminated water
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| Open AccessVan der Waals interactions regulating the hydration of 2-methacryloyloxyethyl phosphorylcholine, the constructing monomer of biocompatible polymers
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| Open AccessPrecisely predicting the 1H and 13C NMR chemical shifts in new types of nerve agents and building spectra database
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| Open AccessQuantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes
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| Open AccessElectronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water
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| Open AccessThe effect of negative pressures on the superconductivity of amorphous and crystalline bismuth
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| Open AccessBlockade of persistent colored isomer formation in photochromic 3H-naphthopyrans by excited-state intramolecular proton transfer
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| Open AccessAn integral method for determining the molecular composition of lignin and its application
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| Open AccessImpact of a single water molecule on the atmospheric oxidation of thiophene by hydroperoxyl radical
- Hamed Douroudgari
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| Open AccessVibrational characteristics of aluminum–phosphate compounds by an experimental and theoretical approach
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| Open AccessFrustrations of supported catalytic clusters under operando conditions predicted by a simple lattice model
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| Open AccessMolecular dynamics on quantum annealers
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| Open AccessWide-range IR spectra of diarylethene derivatives and their simulation using the density functional theory
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| Open AccessHigh-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys
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| Open AccessExperimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture
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| Open AccessMISPR: an open-source package for high-throughput multiscale molecular simulations
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| Open AccessDetermination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2)
- Kazuhiro J. Fujimoto
- , Tomoya Miyashita
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| Open AccessTheoretical studies on donor–acceptor based macrocycles for organic solar cell applications
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| Open AccessA universal similarity based approach for predictive uncertainty quantification in materials science
- Vadim Korolev
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- & Pavel Protsenko
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| Open AccessApplication of two-component neural network for exchange-correlation functional interpolation
- Alexander Ryabov
- , Iskander Akhatov
- & Petr Zhilyaev
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| Open AccessNovel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (Mpro) elucidated by microsecond MD simulations
- Yasser Hayek-Orduz
- , Andrés Felipe Vásquez
- & Andrés Fernando González Barrios
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| Open AccessNucleation and growth of gold nanoparticles in the presence of different surfactants. A dissipative particle dynamics study
- Rosa Suárez-López
- , Víctor F. Puntes
- & Carlos Jaime