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11.
Viscometric method has been used to study the interaction between the weak interacting systems such as benzene-CCl4-cyclohexane, toluene-CCl4-cyclohexane ando- xylene-CCl4-cyclohexane. The equilibrium constants and other thermodynamic parameters have been reported and compared with literature
data. 相似文献
12.
G. R. Sudhakaran J. C. Sarker R. L. Bhattacharjee L. H. Johnston 《International Journal of Infrared and Millimeter Waves》1987,8(12):1531-1540
Submillimeter laser-Stark spectra have been observed for the isotopic species of methyl fluoride,13CH3F, using the 337 m line of the HCN laser. We have identified the multiplet transitions as JK=18K17K in the ground vibrational state. Ten distinct families with K=8, 9, 10, 11, 12, 13, 14, 15, 16 and 17 have been observed. Zero-field frequencies for all the transitions are given and in most cases with better accuracy than predicted from the previous constants. 相似文献
13.
G. R. Sudhakaran R. L. Bhattacharjee J. C. Sarker L. H. Johnston 《International Journal of Infrared and Millimeter Waves》1986,7(12):1903-1911
A submillimeter laser Stark spectrum has been observed for fully deuterated Methyl Chloride (CD3Cl) with the 337 m line of the HCN laser up to Stark fields of about 54000 V/cm. The spectra were taken for both Parallel and Perpendicular Polarizations and the multiplet transitions were identified as JK=42K41K in the ground vibrational state. Three families with K=12, 13 and 14 have been identified and their zero field frequencies have been given with improved accuracy over those calculated from available molecular constants. 相似文献
14.
Abstract —Thymine starvation prior to 254 nm ultraviolet light (UV) exposures has been found to decrease the level of maximum photoreactivation in Escherichia coli B s-1 . The dark equilibrium level of photoreactivating enzyme-substrate complexes was determined from the levels of photoreactivation obtained with exposures to single flashes of high-intensity light. The kinetics indicate that photoreactivating enzyme concentration does not decrease as a result of thymine starvation. The UV sensitivities of normal and thymine-starved cells are found to be the same. Photoreactivation by sequential flashes shows a lesser number of total photorepairable lesions in starved cells. It is concluded that thymine starvation renders a portion of the dimers inaccessible to the photoreactivating enzyme, thus lowering the level of maximum photoreactivation. 相似文献
15.
Simone Gallarati Raimon Fabregat Rubn Laplaza Sinjini Bhattacharjee Matthew D. Wodrich Clemence Corminboeuf 《Chemical science》2021,12(20):6879
Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a significant challenge, as catalysts are typically discovered through experimental screening. Recent advances in combining quantum chemical computations and machine learning (ML) hold great potential to propel the next leap forward in asymmetric catalysis. Within the context of quantum chemical machine learning (QML, or atomistic ML), the ML representations used to encode the three-dimensional structure of molecules and evaluate their similarity cannot easily capture the subtle energy differences that govern enantioselectivity. Here, we present a general strategy for improving molecular representations within an atomistic machine learning model to predict the DFT-computed enantiomeric excess of asymmetric propargylation organocatalysts solely from the structure of catalytic cycle intermediates. Mean absolute errors as low as 0.25 kcal mol−1 were achieved in predictions of the activation energy with respect to DFT computations. By virtue of its design, this strategy is generalisable to other ML models, to experimental data and to any catalytic asymmetric reaction, enabling the rapid screening of structurally diverse organocatalysts from available structural information.A machine learning model for enantioselectivity prediction using reaction-based molecular representations. 相似文献
16.
Karnataka state in India is very well known for its cotton cultivation and there are innumerable varieties of these cotton fibers. Although, the yield and other types of characterization have been carried out on these fibers, the structure-property relation is not well studied till today. We have examined four different raw cotton fibers using Wide Angle X-ray Scattering (WAXS) technique and also we have computed micro-crystalline parameters. This study brings out the structure-property relation in cotton fibers. 相似文献
17.
Ajay K. Bose Subhendu N. Ganguly Maghar S. Manhas Vaidyanathan Srirajan Ashoke Bhattacharjee Sochanchingwung Rumthao Anju H. Sharma 《Tetrahedron letters》2004,45(6):1179-1181
A novel dinitro secondary metabolite, 2-nitro-4-(2′-nitroethenyl)phenol from a marine source, has been prepared via highly accelerated, microwave assisted, nitration reactions using mild reagents. ipso-Substitution of a carboxy group by a nitro group is discussed. 相似文献
18.
Abachi S Abbott B Abolins M Acharya BS Adam I Adams DL Adams M Ahn S Aihara H Alitti J Álvarez G Alves GA Amidi E Amos N Anderson EW Aronson SH Astur R Avery RE Baden A Balamurali V Balderston J Baldin B Bantly J Bartlett JF Bazizi K Bendich J Beri SB Bertram I Bezzubov VA Bhat PC Bhatnagar V Bhattacharjee M Bischoff A Biswas N Blazey G Blessing S Boehnlein A Bojko NI Borcherding F Borders J Boswell C Brandt A Brock R Bross A Buchholz D Burtovoi VS Butler JM Casey D Castilla-Valdez H 《Physical review letters》1995,75(6):1023-1027
19.
Abachi S Abbott B Abolins M Acharya BS Adam I Adams DL Adams M Ahn S Aihara H Alitti J Álvarez G Alves GA Amidi E Amos N Anderson EW Aronson SH Astur R Avery RE Baden A Balamurali V Balderston J Baldin B Bantly J Bartlett JF Bazizi K Bendich J Beri SB Bertram I Bezzubov VA Bhat PC Bhatnagar V Bhattacharjee M Bischoff A Biswas N Blazey G Blessing S Bloom P Boehnlein A Bojko NI Borcherding F Borders J Boswell C Brandt A Brock R Bross A Buchholz D Burtovoi VS Butler JM Casey D Castilla-Valdez H 《Physical review letters》1995,75(8):1456-1461
20.
Abachi S Abbott B Abolins M Acharya BS Adam I Adams DL Adams M Ahn S Aihara H Alitti J Álvarez G Alves GA Amidi E Amos N Anderson EW Aronson SH Astur R Avery RE Baden A Balamurali V Balderston J Baldin B Bantly J Bartlett JF Bazizi K Bendich J Beri SB Bertram I Bezzubov VA Bhat PC Bhatnagar V Bhattacharjee M Bischoff A Biswas N Blazey G Blessing S Boehnlein A Bojko NI Borcherding F Borders J Boswell C Brandt A Brock R Bross A Buchholz D Burtovoi VS Butler JM Casey D Castilla-Valdez H 《Physical review letters》1995,75(4):618-623