@article{li_han_horton_fuentes-cabrera_sumpter_lu_bernholc_maksymovych_pan_2012, title={Supramolecular Self-Assembly of pi-Conjugated Hydrocarbons via 2D Cooperative CH/pi Interaction}, volume={6}, ISSN={["1936-086X"]}, DOI={10.1021/nn203952e}, abstractNote={Supramolecular self-assembly on well-defined surfaces provides access to a multitude of nanoscale architectures, including clusters of distinct symmetry and size. The driving forces underlying supramolecular structures generally involve both graphoepitaxy and weak directional nonconvalent interactions. Here we show that functionalizing a benzene molecule with an ethyne group introduces attractive interactions in a 2D geometry, which would otherwise be dominated by intermolecular repulsion. Furthermore, the attractive interactions enable supramolecular self-assembly, wherein a subtle balance between very weak CH/π bonding and molecule-surface interactions produces a well-defined "magic" dimension and chirality of supramolecular clusters. The nature of the process is corroborated by extensive scanning tunneling microscopy/spectroscopy (STM/S) measurements and ab initio calculations, which emphasize the cooperative, multicenter characters of the CH/π interaction. This work points out new possibilities for chemical functionalization of π-conjugated hydrocarbon molecules that may allow for the rational design of supramolecular clusters with a desired shape and size.}, number={1}, journal={ACS NANO}, author={Li, Qing and Han, Chengbo and Horton, Scott R. and Fuentes-Cabrera, Miguel and Sumpter, Bobby G. and Lu, Wenchang and Bernholc, Jerry and Maksymovych, Petro and Pan, Minghu}, year={2012}, month={Jan}, pages={566–572} }
 @article{baucom_transue_fuentes-cabrera_krahn_darden_sagui_2004, title={Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer in crystal environment: Comparison of atomic point-charge, extra-point, and polarizable force fields}, volume={121}, ISSN={["1089-7690"]}, DOI={10.1063/1.1788631}, abstractNote={Molecular dynamics simulations of the DNA duplex d(CCAACGTTGG)2 were used to study the relationship between DNA sequence and structure in a crystal environment. Three different force fields were used: a traditional description based on atomic point charges, a polarizable force field, and an “extra-point” force field (with additional charges on extranuclear sites). It is found that all the force fields reproduce fairly well the sequence-dependent features of the experimental structure. The polarizable force field, however, provides the most accurate representation of the crystal structure and the sequence-dependent effects observed in the experiment. These results point out to the need of the inclusion of polarization for accurate descriptions of DNA.}, number={14}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Baucom, J and Transue, T and Fuentes-Cabrera, M and Krahn, JM and Darden, TA and Sagui, C}, year={2004}, month={Oct}, pages={6998–7008} }
 @article{fuentes-cabrera_2001, title={Ab initio study of the vibrational and electronic properties of CdGa2S4 and CdGa2Se4 under pressure}, volume={13}, ISSN={["0953-8984"]}, DOI={10.1088/0953-8984/13/45/301}, abstractNote={The vibrational spectra of CdGa2S4 and CdGa2Se4 under pressure were calculated with an ab initio technique and compared to the experimental results of Ursaki et al (Ursaki V V, Burlakov I I, Tiginyanu I M, Raptis Y S, Anastassakis E and Anedda A 1999 Phys. Rev. B 59 257). The comparison is good even though the conclusions are different. Ursaki et al concluded that CdGa2S4 and CdGa2Se4 are disordered under pressure while here these materials remained ordered. The pressure dependence of the band gap is calculated to help clarify whether or not the disordering is occurring.}, number={45}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Fuentes-Cabrera, M}, year={2001}, month={Nov}, pages={10117–10124} }