Results 11 to 20 of about 153,560 (299)

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions [PDF]

, 2017
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain.
Baer, Marcel D., Duignan, Timothy T., Mundy, Christopher J., Schenter, Gregory K.   +3 more
core   +2 more sources

Spectral and Solvation Properties of Some Dipyrromethene Hydrobromides and Their Oxa- and Thia- Analoges

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, Dmitri B. Berezin, Natalia A. Pashanova, Pavel A. Shatunov, Olga M. Chernova, Michail B. Berezin   +5 more
doaj   +1 more source

Febuxostat methanol solvate [PDF]

Acta Crystallographica Section E Structure Reports Online, 2011
In the title compound {systematic name: [2-(3-cyano-4-isobutyl-oxyphen-yl)-4-methyl-1,3-thia-zole-5-carb-oxy-lic acid (febuxostat) methanol monosolvate}, C(16)H(16)N(2)O(3)S·CH(4)O, the benzene and thia-zole rings in the febuxostat mol-ecule are twisted at 5.3 (1)°.
Qi-Ying Jiang, Jing-Jing Qian, Jian-Ming Gu, Gu-Ping Tang, Xiu-Rong Hu   +4 more
openaire   +3 more sources

Recent Developments of Computational Methods for pK_a Prediction Based on Electronic Structure Theory with Solvation Models

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, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida   +4 more
doaj   +1 more source

Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution [PDF]

, 2010
Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict 31P NMR chemical shifts of large phosphorous-containing molecular systems in solution.
Al-Farhan, Alajarin, Alam, Aroyan, Bagno, Baidya, Basavaiah, Basavaiah, Basavaiah, Boris Maryasin, Cheeseman, Chernyshev, Chou, Cook, Cook, Costa, Cuypers, Denney, Ditchfield, Driess, Dunne, Epstein, Faltin, Frank, Gauss, Grim, Gutmann, Hansen, Heckmann, Hendrik Zipse, Hinke, Hohenberg, Hrib, Ibrahim, Jameson, Jameson, Jaska, Keith, Kempf, King, Kirk, Krannich, Langer, Lee, Li, Lloyd, Lynch, MacKay, MacKay, Malkin, Malkin, Malkin, Mayer, McKillop, Miyamoto, Moser, Mourik, Naumov, Phan, Přecechtělova, Rablen, Rao, Rauhut, Raymonda, Rezaei-Sameti, Roy, Schindler, Schraml, Schreckenbach, Schreckenbach, Seok, Shi, Singh, Smith, Stewart, Streck, van Wüllen, Vedejs, Vedejs, Vedejs, Vignale, Wang, Wasylishen, Wei, Wei, Wei, Wiberg, Wilson, Wu, Zhu, Ziegler, Zumbulyadis   +91 more
core   +1 more source

Eplerenone ethanol solvate [PDF]

Acta Crystallographica Section E Structure Reports Online, 2008
EPLERENONE [SYSTEMATIC NAME: 7α-(methoxy-carbon-yl)-3-oxo-9α,11-ep-oxy-17α-pregn-4-ene-21,17-carbolactone], an aldo-sterone receptor antagonist, crystallizes from ethanol as a monosolvate, C(24)H(30)O(6)·C(2)H(6)O. The eplerenone mol-ecule has two five-membered rings, three six-membered rings and one three-membered ring.
Duan-Jun Xu, Jing-Jing Nie, Jian-Yong Yuan, Wei-Dong Ye, Qian Yang   +4 more
openaire   +3 more sources

Solvation, Rational Design, and Interfaces: Development of Divalent Electrolytes

Frontiers in Energy Research, 2022
Rechargeable multivalent ion batteries are promising tools to complement current lithium-ion batteries for a future of diverse energy storage needs. Divalent Mg and Ca are attractive candidates for their high crustal abundance, high volumetric anode ...
Noel J. Leon, Noel J. Leon, Mingfu He, Mingfu He, Chen Liao, Chen Liao   +5 more
doaj   +1 more source

From canonical to unique: extension of a lipophilicity scale of amino acids to non-standard residues [PDF]

Exploration of Drug Science
Aim: The lipophilicity of amino acids plays a crucial role in delineating their physicochemical properties, offering insights into solubility, binding affinity, and bioavailability, properties that are a cornerstone for the use of peptides as therapeutic
Antonio Viayna, Paulina Matamoros, David Blázquez-Ruano, William J. Zamora   +3 more
doaj   +1 more source

Solvation in atomic liquids: connection between Gaussian field theory and density functional theory [PDF]

, 2017
For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connection between the Gaussian field theory derived by David ...
Borgis, D., Levesque, M., Rotenberg, B., Sergiievskyi, V.   +3 more
core   +3 more sources

EFFECTS OF TEMPERATURE AND PERCENTAGE OF ORGANIC MODIFIER ON RETENTION AND SELECTIVITY IN RP-HPLC USING SOLVATION PARAMETER MODEL [PDF]

Journal of Sciences, Islamic Republic of Iran, 2003
Effects of temperature and percentage of organic modifier were studied on retention and selectivity in RP-HPLC using solvation parameter model. The system constants were determined by multiple linear regression analysis from experimental values in the ...
M.R. Hadjmohammadi
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