Luis A. Agapito

发表

Effective and accurate representation of extended Bloch states on finite Hilbert spaces

Marco Buongiorno Nardelli, Stefano Curtarolo, Arrigo Calzolari, 2013, 1310.0060.

Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets

Marco Buongiorno Nardelli, Marco Fornari, Luis A. Agapito, 2015, 1509.02558.

Conductance model of gold-molecule-silicon and carbon nanotube-molecule-silicon junctions

Eddy J. Bautista, Luis A. Agapito, J. Seminario, 2007 .

Approaching the intrinsic band gap in suspended high-mobility graphene nanoribbons

Zhixian Zhou, Efthimios Kaxiras, Nicholas Kioussis, 2011 .

Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery

Marco Buongiorno Nardelli, Stefano Curtarolo, Luis A. Agapito, 2015 .

The AFLOW Fleet for Materials Discovery

Robert M. Hanson, Marco Buongiorno Nardelli, Cormac Toher, 2017, Handbook of Materials Modeling.

Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles

Luis A. Agapito, A. Catellani, A. Calzolari, 2016, 1608.05685.

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

Luis A. Agapito, M. Bernardi, Jin-Jian Zhou, 2017, 1712.00490.

Room-temperature high on/off ratio in suspended graphene nanoribbon field-effect transistors

Luis A. Agapito, Yiyang Zhang, N. Kioussis, 2011, Nanotechnology.

Ab initio electron-phonon interactions using atomic orbital wave functions

Luis A. Agapito, M. Bernardi, 2018, Physical Review B.

Novel family of chiral-based topological insulators: elemental tellurium under strain.

Luis A. Agapito, W. Goddard, N. Ong, 2013, Physical review letters.

Electric-field control of magnetism in graphene quantum dots: Ab initio calculations.

Luis A. Agapito, E. Kaxiras, N. Kioussis, 2010, Physical review. B, Condensed matter and materials physics.

Atomistic Origins of Molecular Memristors

Luis A. Agapito, J. Krause, S. Alkis, 2009 .

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.

Marco Buongiorno Nardelli, Stefano Curtarolo, Hyun-Sik Kim, 2015, Nature materials.

Aviram–Ratner rectifying mechanism for DNA base-pair sequencing through graphene nanogaps

Luis A. Agapito, N. Kioussis, C. Wolowiec, 2011, Nanotechnology.

Ab initio calculation of a graphene-ribbon-based molecular switch

Luis A. Agapito, Hai-Ping Cheng, 2007 .

Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional

Luis A. Agapito, M. Nardelli, S. Curtarolo, 2014, 1406.3259.

Accurate tight-binding Hamiltonians for two-dimensional and layered materials

Marco Buongiorno Nardelli, Stefano Curtarolo, Marco Fornari, 2016, 1601.02657.

Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors

Luis A. Agapito, A. Rinzler, A. Kemper, 2009 .

Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional

Luis A. Agapito, M. Nardelli, S. Curtarolo, 2015, 1505.05245.

Strain-induced topological insulator phase transition in HgSe

Luis A. Agapito, P. Blaha, N. Kioussis, 2013, 1302.4125.