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Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene [PDF]
, 2002 The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.
Meijer, Evert Jan, van Erp, Titus S.
core +3 more sources
A Density Functional Theory Study of 4-OH Aldehydes
Chemistry Proceedings, 2023 According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
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Cumhuriyet Science JournalIn this study, the structural and electronic properties of the eugenol molecule in the gas phase and in various solvent environments (n-octanol, acetone, ethanol, acetonitrile, DMF and water) were investigated theoretically.
Fatma Genç +2 more
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Infrared vibrational spectra of CH3+ and its deuterated isotopologues
AIP Advances, 2019 We report a theoretical study of the infrared (IR) vibrational spectra of CH3+ and its deuterated isotopologues. We also report exothermicities for reactions of these species with HD and D2.
Gunnar Nyman, Hua-Gen Yu
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Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations
Crystals, 2020 Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer.
Rafael Barbas +4 more
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Separations, 2022 Short-chain fatty acids (SCFAs), produced by microbes when dietary fiber ferments in the colon, are one of the most studied microbial products despite their volatility and complex matrices, which make analysis challenging. In the current study, we sought
Mu Ren, Narantsogt Natsagdorj, Na Shun
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Excitons in hexagonal nanonetwork materials
, 2004 Optical excitations in hexagonal nanonetwork materials, for example, Boron-Nitride (BN) sheets and nanotubes, are investigated theoretically. A permanent electric dipole moment, whose direction is from the B site to the N site, is considered along the BN
Harigaya, Kikuo
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Advanced Engineering Materials, EarlyView.The effect of temperature controllers that are commonly used in freeze‐casting is investigated in this work. Temperature controllers are observed to generate a voltage in the slurry. Microstructural alignment and ultimate compressive strength data show this voltage to interfere with the ability to align the microstructure using magnetic fields ...
Maddie A. Schmitz, Steven E. Naleway
wiley +1 more source
Results in Surfaces and InterfacesIn this investigation, Graphyne's efficiency as a nanocarrier is examined using calculations from first principle density functional theory. 2D Graphyne is a carbon allotrope made up of sp and sp2 bonded carbon atoms in a lattice.
M. Joshna Godlieb +7 more
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Hydration of ions in two dimensional water
, 2015 We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each side.
Dutta, S., Jho, Y. S., Lee, Yongjin
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