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Year Number of Results
1786 2
1787 1
1788 1
1799 6
1801 3
1802 3
1803 1
1805 2
1807 2
1810 1
1813 1
1816 1
1818 3
1819 1
1821 4
1825 1
1827 3
1828 3
1829 3
1831 7
1832 1
1833 1
1834 2
1835 3
1836 5
1837 3
1838 5
1839 3
1840 2
1841 8
1842 16
1843 7
1844 8
1845 9
1846 16
1847 9
1848 10
1849 8
1850 16
1851 9
1852 15
1853 15
1854 11
1855 11
1856 9
1857 9
1858 8
1859 4
1860 9
1861 6
1862 7
1863 1
1864 3
1865 3
1866 5
1867 5
1868 7
1869 6
1870 9
1871 6
1872 2
1873 15
1874 2
1875 7
1876 12
1877 17
1878 4
1879 7
1880 6
1881 9
1882 6
1883 17
1884 11
1885 15
1886 21
1887 7
1888 7
1889 5
1890 11
1891 6
1892 10
1893 16
1894 11
1895 20
1896 31
1897 57
1898 51
1899 37
1900 28
1901 23
1902 23
1903 10
1904 7
1905 17
1906 18
1907 21
1908 10
1909 25
1910 20
1911 25
1912 17
1913 19
1914 26
1915 25
1916 28
1917 28
1918 11
1919 27
1920 22
1921 19
1922 20
1923 40
1924 37
1925 44
1926 48
1927 60
1928 62
1929 54
1930 68
1931 68
1932 74
1933 69
1934 65
1935 77
1936 81
1937 78
1938 62
1939 59
1940 56
1941 56
1942 35
1943 25
1944 46
1945 249
1946 875
1947 678
1948 878
1949 681
1950 666
1951 788
1952 1186
1953 1441
1954 1669
1955 1893
1956 2278
1957 2319
1958 2533
1959 5245
1960 7936
1961 8991
1962 7175
1963 3196
1964 6561
1965 8328
1966 7052
1967 7838
1968 9824
1969 10793
1970 10753
1971 11273
1972 11316
1973 10215
1974 11999
1975 12794
1976 12852
1977 13761
1978 13204
1979 13643
1980 15247
1981 16203
1982 17925
1983 19243
1984 21010
1985 21849
1986 21620
1987 22874
1988 25671
1989 27116
1990 36956
1991 50547
1992 55377
1993 59277
1994 64427
1995 66987
1996 69182
1997 70374
1998 75297
1999 79400
2000 93075
2001 104622
2002 108942
2003 117719
2004 129938
2005 146732
2006 157362
2007 164355
2008 171927
2009 179723
2010 195616
2011 210948
2012 221639
2013 228434
2014 235699
2015 240254
2016 232407
2017 230125
2018 236222
2019 243530
2020 238348
2021 221610
2022 201856
2023 190628
2024 260902
2025 262684
2026 3143

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5,545,742 results

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Page 1
Electronic structure and interaction in CH(4)@C(60): a first-principle investigation.
Jia A, Huang H, Zuo ZF, Peng YJ. Jia A, et al. J Mol Model. 2022 Jun 3;28(7):179. doi: 10.1007/s00894-022-05172-1. J Mol Model. 2022. PMID: 35657430
CH(4)@C(60) was the first example within which an organic molecule has been embedded in C(60). ...The electronic structure of CH(4)@C(60) and interaction between C(60) and CH(4) were studied under quantum mechanical calculation method. ...
CH(4)@C(60) was the first example within which an organic molecule has been embedded in C(60). ...The electronic structure of CH …
Three-Dimensional CH/pi and CH/N Interactions from Quantum-Mechanical and Database Analyses.
Hayakawa D, Gouda H. Hayakawa D, et al. J Chem Inf Model. 2025 Apr 28;65(8):4116-4127. doi: 10.1021/acs.jcim.5c00124. Epub 2025 Apr 14. J Chem Inf Model. 2025. PMID: 40227916
This study employs QM-level MIFs (MIFs(QM)) and analyses of the Cambridge Structural Database (CSD) to uncover the three-dimensional characteristics of CH/pi and CH/N interactions in typical nitrogen-containing heterocyclic compounds. Our findings confirm the reliab …
This study employs QM-level MIFs (MIFs(QM)) and analyses of the Cambridge Structural Database (CSD) to uncover the three-dimensional charact …
Computational exploration of regioselectivity and atmospheric lifetime in NO(3)-initiated reactions of CH(3)OCH(3) and CH(3)OCH(2)CH(3).
Ye JT, Bai FY, Shi SQ, Pan XM. Ye JT, et al. J Mol Graph Model. 2017 Mar;72:156-167. doi: 10.1016/j.jmgm.2017.01.002. Epub 2017 Jan 6. J Mol Graph Model. 2017. PMID: 28092834
The NO(3)-initiated reactions of CH(3)OCH(3) and CH(3)OCH(2)CH(3) have been investigated by the BHandHLYP method in conjunction with the 6-311G(d,p) basis set. ...The branching ratios are also discussed. The atmospheric lifetimes of CH(3)OCH(3) and …
The NO(3)-initiated reactions of CH(3)OCH(3) and CH(3)OCH(2)CH(3) have been investigated by the BHandHLYP method in con …
Comparative studies of the catalytic mechanisms of two chorismatases: CH-fkbo and CH-Hyg5.
Dong L, Liu Y. Dong L, et al. Proteins. 2017 Jun;85(6):1146-1158. doi: 10.1002/prot.25279. Epub 2017 Mar 24. Proteins. 2017. PMID: 28263400
According to the outcomes of catalytic reactions, chorismatases can be divided into three subfamilies: CH-Fkbo, CH-Hyg5 and CH-XanB2. Recently, the crystal structures of CH-Fkbo and CH-Hyg5 from Streptomyces hygroscopicus have been successfully …
According to the outcomes of catalytic reactions, chorismatases can be divided into three subfamilies: CH-Fkbo, CH-Hyg5 and …
A computational characterization of boron-oxygen multiple bonding in HN=CH-CH=CH-NH-BO.
Larkin JD, Bhat KL, Markham GD, James TD, Brooks BR, Bock CW. Larkin JD, et al. J Phys Chem A. 2008 Sep 11;112(36):8446-54. doi: 10.1021/jp800125p. Epub 2008 Aug 15. J Phys Chem A. 2008. PMID: 18707068 Free PMC article.
Structures, relative energies, and bonding characteristics for various conformers of 3-imino-N-(oxoboryl)prop-1-en-1-amine, HN=CH-CH=CH-NH-BO, and the corresponding borocycle (-HN=CH-CH=CH-NH-B-)O are discussed using results from second-o …
Structures, relative energies, and bonding characteristics for various conformers of 3-imino-N-(oxoboryl)prop-1-en-1-amine, HN=CH- …
Ortho C-H Functionalization of 2-Arylimidazo[1,2-a]pyridines.
Ghosh S, Laru S, Hajra A. Ghosh S, et al. Chem Rec. 2022 Mar;22(3):e202100240. doi: 10.1002/tcr.202100240. Epub 2021 Nov 10. Chem Rec. 2022. PMID: 34757691 Review.
At the same time, imidazopyridine, a fused bicycle of imidazole moiety with pyridine ring, has a profound impact due to its ubiquitous and prodigious application in medicinal as well as material chemistry. The presence of N-1 atom in 2-arylImidazo[1,2-a]pyridine facilitate …
At the same time, imidazopyridine, a fused bicycle of imidazole moiety with pyridine ring, has a profound impact due to its ubiquitous and p …
Computational study of H-abstraction reactions from CH(3)OCH(2)CH(2)Cl/CH(3)CH(2)OCH(2)CH(2)Cl by Cl atom and OH radical and fate of alkoxy radicals.
Ye JT, Bai FY, Pan XM. Ye JT, et al. Environ Sci Pollut Res Int. 2016 Dec;23(23):23467-23484. doi: 10.1007/s11356-016-7505-4. Epub 2016 Sep 10. Environ Sci Pollut Res Int. 2016. PMID: 27614635
Our results reveal that H-abstraction from the -OCH(2)- group is the dominant channel for CH(3)OCH(2)CH(2)Cl by OH radical or Cl atom, and from alpha-CH(2) of the group CH(3)CH(2)- is predominate for the reaction CH(3)CH(2)OCH(2) …
Our results reveal that H-abstraction from the -OCH(2)- group is the dominant channel for CH(3)OCH(2)CH(2)Cl by OH radical or …
C-H functionalization reactions catalyzed by artificial metalloenzymes.
Yu K, Ward TR. Yu K, et al. J Inorg Biochem. 2024 Sep;258:112621. doi: 10.1016/j.jinorgbio.2024.112621. Epub 2024 May 31. J Inorg Biochem. 2024. PMID: 38852295 Review.
CH functionalization, a promising frontier in modern organic chemistry, facilitates the direct conversion of inert CH bonds into many valuable functional groups. ...Taking advantage of their genetically-encoded protein scaffold, ArMs have been evolved to cata …
CH functionalization, a promising frontier in modern organic chemistry, facilitates the direct conversion of inert CH b …
CH/pi interactions as demonstrated in the crystal structure of guanine-nucleotide binding proteins, Src homology-2 domains and human growth hormone in complex with their specific ligands.
Umezawa Y, Nishio M. Umezawa Y, et al. Bioorg Med Chem. 1998 Apr;6(4):493-504. doi: 10.1016/s0968-0896(98)00002-9. Bioorg Med Chem. 1998. PMID: 9597192
The CH/pi interaction is a weak attractive molecular force occurring between CH groups and pi-systems. ...Short CH/pi contacts have been found in every case where cohesive forces are expected. Comparison of the structures of functionary related proteins has s …
The CH/pi interaction is a weak attractive molecular force occurring between CH groups and pi-systems. ...Short CH/pi c …
5,545,742 results
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