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Page 1
A Perspective on Sustainable Computational Chemistry Software Development and Integration.
Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM. Di Felice R, et al. J Chem Theory Comput. 2023 Oct 24;19(20):7056-7076. doi: 10.1021/acs.jctc.3c00419. Epub 2023 Sep 28. J Chem Theory Comput. 2023. PMID: 37769271 Free PMC article.
Long-range charge transport in single G-quadruplex DNA molecules.
Livshits GI, Stern A, Rotem D, Borovok N, Eidelshtein G, Migliore A, Penzo E, Wind SJ, Di Felice R, Skourtis SS, Cuevas JC, Gurevich L, Kotlyar AB, Porath D. Livshits GI, et al. Among authors: di felice r. Nat Nanotechnol. 2014 Dec;9(12):1040-6. doi: 10.1038/nnano.2014.246. Epub 2014 Oct 26. Nat Nanotechnol. 2014. PMID: 25344689
Electrical conductivity in platinum-dimer columns.
Guijarro A, Castillo O, Calzolari A, Sanz Miguel PJ, Gómez-García CJ, di Felice R, Zamora F. Guijarro A, et al. Among authors: di felice r. Inorg Chem. 2008 Nov 3;47(21):9736-8. doi: 10.1021/ic801211m. Epub 2008 Oct 9. Inorg Chem. 2008. PMID: 18842036
Metallicity in individual MMX chains.
Calzolari A, Alexandre SS, Zamora F, Di Felice R. Calzolari A, et al. Among authors: di felice r. J Am Chem Soc. 2008 Apr 23;130(16):5552-62. doi: 10.1021/ja800358c. Epub 2008 Mar 26. J Am Chem Soc. 2008. PMID: 18366163
First-principles theory of correlated transport through nanojunctions.
Ferretti A, Calzolari A, Di Felice R, Manghi F, Caldas MJ, Buongiorno Nardelli M, Molinari E. Ferretti A, et al. Among authors: di felice r. Phys Rev Lett. 2005 Mar 25;94(11):116802. doi: 10.1103/PhysRevLett.94.116802. Epub 2005 Mar 22. Phys Rev Lett. 2005. PMID: 15903879
Self-assembly of mono- and bidentate oligoarylene thiols onto polycrystalline Au.
Casalini S, Berto M, Leonardi F, Operamolla A, Bortolotti CA, Borsari M, Sun W, Di Felice R, Corni S, Albonetti C, Hassan Omar O, Farinola GM, Biscarini F. Casalini S, et al. Among authors: di felice r. Langmuir. 2013 Oct 29;29(43):13198-208. doi: 10.1021/la402217c. Epub 2013 Oct 18. Langmuir. 2013. PMID: 24073939
Ab initio simulations of homoepitaxial SiC growth.
Righi MC, Pignedoli CA, Di Felice R, Bertoni CM, Catellani A. Righi MC, et al. Among authors: di felice r. Phys Rev Lett. 2003 Sep 26;91(13):136101. doi: 10.1103/PhysRevLett.91.136101. Epub 2003 Sep 23. Phys Rev Lett. 2003. PMID: 14525319
101 results