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1843 2
1845 1
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1849 3
1850 4
1851 2
1852 1
1853 1
1854 1
1855 1
1856 2
1857 3
1858 6
1861 1
1863 1
1864 1
1865 1
1866 3
1868 1
1869 3
1871 2
1872 1
1875 1
1880 1
1883 5
1884 1
1885 3
1886 5
1887 4
1888 3
1889 3
1890 3
1891 3
1892 3
1893 2
1894 3
1895 1
1896 6
1897 1
1898 6
1899 5
1900 3
1901 4
1902 5
1903 5
1904 3
1905 4
1906 8
1907 11
1908 10
1909 11
1910 5
1911 11
1912 9
1913 9
1914 14
1915 14
1916 20
1917 16
1918 15
1919 17
1920 36
1921 39
1922 51
1923 46
1924 52
1925 37
1926 43
1927 57
1928 37
1929 42
1930 34
1931 38
1932 36
1933 40
1934 40
1935 31
1936 31
1937 18
1938 26
1939 28
1940 32
1941 29
1942 28
1943 25
1944 31
1945 164
1946 430
1947 580
1948 926
1949 775
1950 860
1951 1094
1952 1462
1953 1910
1954 2142
1955 2219
1956 2540
1957 2638
1958 2785
1959 2752
1960 2267
1961 2633
1962 2314
1963 1444
1964 2060
1965 2528
1966 3338
1967 4611
1968 5342
1969 6127
1970 6717
1971 8048
1972 9778
1973 10457
1974 13717
1975 17138
1976 17460
1977 17450
1978 17051
1979 17975
1980 19367
1981 20681
1982 22653
1983 23984
1984 27016
1985 28249
1986 28787
1987 29354
1988 31354
1989 33564
1990 36858
1991 38806
1992 40972
1993 44022
1994 48538
1995 50729
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1997 55690
1998 58809
1999 63928
2000 74046
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2002 88811
2003 97196
2004 109427
2005 126566
2006 138716
2007 151373
2008 161647
2009 168783
2010 181872
2011 197457
2012 211655
2013 218533
2014 223050
2015 228142
2016 226948
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5,087,911 results

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Page 1
Density functional theory across chemistry, physics and biology.
van Mourik T, Bühl M, Gaigeot MP. van Mourik T, et al. Philos Trans A Math Phys Eng Sci. 2014 Feb 10;372(2011):20120488. doi: 10.1098/rsta.2012.0488. Print 2014 Mar 13. Philos Trans A Math Phys Eng Sci. 2014. PMID: 24516181 Free PMC article.
The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the found …
The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one …
Color tuning in photofunctional proteins.
Hasegawa JY, Fujimoto KJ, Nakatsuji H. Hasegawa JY, et al. Chemphyschem. 2011 Dec 9;12(17):3106-15. doi: 10.1002/cphc.201100452. Epub 2011 Oct 11. Chemphyschem. 2011. PMID: 21990164 Review.
We investigate the origin of color tuning by quantum chemical calculations on the excited states: symmetry-adapted cluster-configuration interaction (SAC-CI) method for excited states and a combined quantum mechanical (QM)/molecular mechanical (MM) met …
We investigate the origin of color tuning by quantum chemical calculations on the excited states: symmetry-adapted cluster-con …
Gas phase structures of peroxides: experiments and computational problems.
Oberhammer H. Oberhammer H. Chemphyschem. 2015 Feb 2;16(2):282-90. doi: 10.1002/cphc.201402700. Epub 2014 Dec 4. Chemphyschem. 2015. PMID: 25475056 Review.
Some of the peroxides cause problems for quantum chemistry, since several computational methods fail to reproduce the experimental structures. ...
Some of the peroxides cause problems for quantum chemistry, since several computational methods fail to reproduce the experime …
Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry.
Sousa C, Alías M, Domingo A, de Graaf C. Sousa C, et al. Chemistry. 2019 Jan 24;25(5):1152-1164. doi: 10.1002/chem.201801990. Epub 2018 Nov 19. Chemistry. 2019. PMID: 29882615 Review.
In this review article, we present an overview of the state of the art methodologies available to address the several aspects that have to be incorporated to properly describe the deactivation of excited states in transition-metal complexes. The most recent developm …
In this review article, we present an overview of the state of the art methodologies available to address the several aspects that have to b …
Dynamics at Conical Intersections.
Schuurman MS, Stolow A. Schuurman MS, et al. Annu Rev Phys Chem. 2018 Apr 20;69:427-450. doi: 10.1146/annurev-physchem-052516-050721. Epub 2018 Feb 28. Annu Rev Phys Chem. 2018. PMID: 29490199
The nonadiabatic coupling of electronic and vibrational degrees of freedom is the defining feature of electronically excited states of polyatomic molecules. Once considered a theoretical curiosity, conical intersections (CIs) are now generally accepted as bei …
The nonadiabatic coupling of electronic and vibrational degrees of freedom is the defining feature of electronically excited state …
Excited state dynamics of 7-deazaguanosine and guanosine 5'-monophosphate.
Krul SE, Hoehn SJ, Feierabend KJ, Crespo-Hernández CE. Krul SE, et al. J Chem Phys. 2021 Feb 21;154(7):075103. doi: 10.1063/5.0038123. J Chem Phys. 2021. PMID: 33607894
Minor structural modifications to the DNA and RNA nucleobases have a significant effect on their excited state dynamics and electronic relaxation pathways. In this study, the excited state dynamics of 7-deazaguanosine and guanosine 5'-mon …
Minor structural modifications to the DNA and RNA nucleobases have a significant effect on their excited state dynamics …
Excited states behavior of nucleobases in solution: insights from computational studies.
Improta R, Barone V. Improta R, et al. Top Curr Chem. 2015;355:329-57. doi: 10.1007/128_2013_524. Top Curr Chem. 2015. PMID: 24647839 Review.
We concisely discuss some methodological issues relevant to the study of molecular electronic excited molecular states in condensed phases, focussing on the methods most commonly applied to the study of nucleobases, i.e. continuum models as the Polarizable Continuum Model …
We concisely discuss some methodological issues relevant to the study of molecular electronic excited molecular states in condensed phases, …
Chromophoric Nucleoside Analogues: Synthesis and Characterization of 6-Aminouracil-Based Nucleodyes.
Freeman NS, Moore CE, Wilhelmsson LM, Tor Y. Freeman NS, et al. J Org Chem. 2016 Jun 3;81(11):4530-9. doi: 10.1021/acs.joc.6b00310. Epub 2016 May 17. J Org Chem. 2016. PMID: 27128151 Free PMC article.
Design criteria are outlined and the syntheses of cytidine and uridine azo dye analogues derived from 6-aminouracil are described. Structural analysis shows that the nucleodyes are sound structural analogues of their native nucleoside counterparts, and photophysical …
Design criteria are outlined and the syntheses of cytidine and uridine azo dye analogues derived from 6-aminouracil are descri …
Toward a molecular theory of early and late events in monomer to amyloid fibril formation.
Straub JE, Thirumalai D. Straub JE, et al. Annu Rev Phys Chem. 2011;62:437-63. doi: 10.1146/annurev-physchem-032210-103526. Annu Rev Phys Chem. 2011. PMID: 21219143 Free PMC article. Review.
Significant advances using computations of protein aggregation in a number of systems have established generic and sequence-specific aspects of the early steps in oligomer formation. Theoretical considerations, which view oligomer and fibril growth as diffusion in a comple …
Significant advances using computations of protein aggregation in a number of systems have established generic and sequence-specific aspects …
Quantum dynamics of the photostability of pyrazine.
Sala M, Guérin S, Gatti F. Sala M, et al. Phys Chem Chem Phys. 2015 Nov 28;17(44):29518-30. doi: 10.1039/c5cp04605j. Epub 2015 Sep 18. Phys Chem Chem Phys. 2015. PMID: 26381824
We investigate the radiationless decay of photoexcited pyrazine to its ground electronic state using multireference electronic structure and quantum dynamics calculations. ...We then use this model to simulate the non-adiabatic excited state …
We investigate the radiationless decay of photoexcited pyrazine to its ground electronic state using multireference ele …
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