Results 11 to 20 of about 86,021 (314)
Molecules, 2023 Through the lens of organocatalysis and phase transfer catalysis, we will examine the key components to calculate or predict catalysis-performance metrics, such as turnover frequency and measurement of stereoselectivity, via computational chemistry.
Choon Wee Kee
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Impact of solvation on the GW quasiparticle spectra of molecules [PDF]
, 2023 First-principles calculations for electrochemistry require accurate treatment of both electronic structure and solvation. The perturbative GW approximation starting from density functional theory (DFT) calculations accurately models materials systems ...
Ravishankar, Sundararaman +3 more
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Science and Technology of Advanced Materials, 2020 CdTe nanoparticles capped with a cationic thiolate ligand were stably dispersed in ionic liquids, 1-alkyl-1-methyl-pyrrolidinium bis(trifluoromethanesulfonyl)amides with an alkyl group of n-propyl, butyl and octyl-chain, and in an ionic plastic crystal ...
Takuya Nakashima +4 more
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Solvated interaction energy: from small-molecule to antibody drug design
Frontiers in Molecular Biosciences, 2023 Scoring functions are ubiquitous in structure-based drug design as an aid to predicting binding modes and estimating binding affinities. Ideally, a scoring function should be broadly applicable, obviating the need to recalibrate and refit its parameters ...
Enrico O. Purisima +5 more
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Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models [PDF]
, 2010 The octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and ...
Sierra Rayne, Kaya Forest
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SAXS Reveals the Stabilization Effects of Modified Sugars on Model Proteins
Life, 2022 Many proteins are usually not stable under different stresses, such as temperature and pH variations, mechanical stresses, high concentrations, and high saline contents, and their transport is always difficult, because they need to be maintained in a ...
Astra Piccinini +8 more
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Solvation Dynamics in Water. 4. On the Initial Regime of Solvation Relaxation [PDF]
The Journal of Physical Chemistry B, 2020 It is shown, by means of numerical and analytic work, that initial molecular momenta play little significant role in the initial fast solvation relaxation that follows electronic excitation of, and charge creation for, a standard model system of a solute in water. Instead, the nonequilibrium dynamics are predominantly described by noninertial "steering"
Rossend Rey, James T. Hynes
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Molecules, 2000 The spectral and solvatation properties of hydrobromides of 3,3/,4,4/,5,5/-hexamethyldipyrromethene-2,2/, 3,3/,4,4/,5/-pentamethyldipyrromethene-2,2/,3,3/,4/,5,5/-pentamethyldipyrromethene-2,2/, 1/,3,4,5-tetramethyldipyrromethene-2,2/, 3,4,5 ...
Aleksandr S. Semeikin +5 more
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J, 2021 The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly
Ryo Fujiki +4 more
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A new solvate of clonixin and a comparison of the two clonixin solvates
RSC Advances, 2021 A new solvate of clonixin (CLX), a dimethylacetamide (DMA) solvate, has been obtained by crystal growth in DMA.
Yunping Zhoujin +5 more
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