Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Kilocalorie per mole"'
Autor:
Bernard Pettitt, Shuching Ou
We consider the hydration structure and thermodynamic energetics of solutes in aqueous solution. On the basis of the dominant local correlation between the solvent and the chemical nature of the solute atoms, proximal distribution functions (pDF) can
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95be8b2f6bacd4ec3ce81e33c7d8f8a4
https://europepmc.org/articles/PMC5312610/
https://europepmc.org/articles/PMC5312610/
Akademický článek
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Publikováno v:
The Journal of Physical Chemistry A. 109:11073-11079
A series of MP2 and CCSD(T) computations have been carried out with correlation consistent basis sets as large as aug-cc-pV5Z to determine the intrinsic equatorial-axial conformational preference of CH(3)-, F-, OCH(3)-, and OH-substituted cyclohexane
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a485e087777702827da738e79fb0a558
https://doi.org/10.1021/jp0550311
https://doi.org/10.1021/jp0550311
Publikováno v:
Crystal Growth & Design. 5:1437-1442
To investigate the merits of crystal structure prediction using ab initio computational techniques, we have used density functional (DFT) methods to investigate the relative stabilities of the four known crystalline phases of glycine and also a range
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c6f20c360cb041cfdfc791653d26315
https://doi.org/10.1021/cg0496235
https://doi.org/10.1021/cg0496235
Autor:
Michael J. Behe, Robert C. Getts
Publikováno v:
Biochemistry. 31:5380-5385
Nucleosomal-length DNA was constructed to contain one of two 10 bp oligopurine-oligopyrimidine sequences, either d(A10.T10) or d(G10.C10). The 146 base pair (bp) sequences were then each tandemly cloned. This allowed for the production of circularly-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1d587e275ff45393c45fe048a9a975d
https://doi.org/10.1021/bi00138a020
https://doi.org/10.1021/bi00138a020
Autor:
Geert-Jan Kroes
Publikováno v:
Science (New York, N.Y.). 321(5890)
Theorists have recently made substantial progress in simulating reactive molecule-metal surface scattering but still face major challenges. The grand challenge is to develop an approach that enables accurate predictive calculations of reactions invol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42a2044e391f65ab9b6d6da7a4670c1c
https://pubmed.ncbi.nlm.nih.gov/18687953
https://pubmed.ncbi.nlm.nih.gov/18687953
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 67(1)
The Raman (3500–50 cm −1 ) and infrared (4000–200 cm −1 ) spectra of 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates have been measured. Ab initio and density functional theory calculations, at the levels of RHF/6-311G * and B3LYP/
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c948594d18a6be9f1423c8041525d895
https://pubmed.ncbi.nlm.nih.gov/16942913
https://pubmed.ncbi.nlm.nih.gov/16942913
Photosensitized dissociation of di-tert-butyl peroxide. Energy transfer to a repulsive excited state
Autor:
Gene G. Wubbels, J. C. Scaiano
Publikováno v:
Journal of the American Chemical Society. 103:640-645
Energy transfer from a variety of aromatic hydrocarbons and ketones to di-tert-butyl peroxide has been examined by using nanosecond laser flash photolysis techniques. Triplet energy transfer to the peroxide leads to its efficient cleavage into two te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e50f8ca822c19e092f5a05fcd55182f0
https://doi.org/10.1021/ja00393a024
https://doi.org/10.1021/ja00393a024
Publikováno v:
Contributions to Mineralogy and Petrology. 44:295-311
The heats of solution of synthetic anhydrous Mg-cordierite and of its high-pressure breakdown assemblage sapphirine + quartz (+ enstatite?) have been measured in a lead borate melt at 694°C. The ΔH of this reaction at this temperature and one atmos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6601337c6aba6a01a58edc2d27428fee
https://doi.org/10.1007/bf00371558
https://doi.org/10.1007/bf00371558
Publikováno v:
Science (New York, N.Y.). 158(3799)
The enthalpy of transformation of a high-pressure form of titanium dioxide, which has the alpha lead dioxide structure, to the rutile modification was measured by the method of "transposed temperature-drop calorimetry." For the reaction, titanium dio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::daf5aef328b01827cdf3915b75fd2da5
https://pubmed.ncbi.nlm.nih.gov/17794319
https://pubmed.ncbi.nlm.nih.gov/17794319