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NOTE: ARTICLES HERE ARE NOT UPDATED - SEE GOOGLE SCHOLAR or ResearcherID INSTEAD.

Self-assembled quantum dots in a nanowire system for quantum photonics
M. Heiss, Y. Fontana, A. Gustafsson, G. Wüst, C. Magen, D. D. O'Regan, J. W. Luo, B. Ketterer, S. Conesa-Boj, A. V. Kuhlmann, J. Houel, E. Russo-Averchi, J. R. Morante, M. Cantoni, N. Marzari, J. Arbiol, A. Zunger, R. J. Warburton, and A. Fontcuberta i Morral
Nature Materials, in press (2013)

Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi, Ismaila Dabo, and Nicola Marzari
JOURNAL OF CHEMICAL PHYSICS 136, 064102 (2012)

The shear mode of multilayer graphene
P. H. Tan, W. P. Han, W. J. Zhao, Z. H. Wu, K. Chang, H. Wang, Y. F. Wang, N. Bonini, N. Marzari, N. Pugno, G. Savini, A. Lombardo, and A. C. Ferrari
Nature Materials 11, 294 (2012)

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
Heather J. Kulik and Nicola Marzari
Journal of Chemical Physics 133, 114103 (2010)

Dynamics and Thermodynamics of a Novel Phase of NaAlH4
Brandon C. Wood, Nicola Marzari
Phys. Rev. Lett. 103, 185901 (2009)

A first-principles characterization of the structure and electronic structure of $\alpha$-S and Rh-S chalcogenides
Oswaldo Diéguez, Nicola Marzari
arxiv 0908, 1625 (2009)

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity
Heather J. Kulik, Leah C. Blasiak, Nicola Marzari and Catherine L. Drennan
J. Am. Chem. Soc Articles , (2009)

Spin channels in functionalized graphene nanoribbons
Giovanni Cantele, Young-Su Lee, Domenico Ninno, and Nicola Marzari
Nano Lett. 9, 3425-3429 (2009)

A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, A.A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt
J. Chem. Phys. 131, 101101 (2009)

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: Application to periodic hydrogen chains
P. Umari and Nicola Marzari
J. Chem. Phys. 131, 094104 (2009)

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P Seitsonen, Alexander Smogunov, Paolo Umari and Renata M Wentzcovitch
J. Phys.: Condens. Matter 21, 395502 (2009)

NMR shifts for polycyclic aromatic hydrocarbons from first-principles
T. Thonhauser, D. Ceresoli, N. Marzari
Int. J. Quantum Chem. 109, 3336 (2009)

Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
I. Dabo, M. Cococcioni, N. Marzari
arXiv 0901.2637, (2009)

First-principles Simulation of Electrochemical Systems at Fixed Applied Voltage: Vibrational Stark Effect for CO on Platinum Electrodes
I. Dabo, E. Cances, Y. L. Li, N. Marzari
arXiv , (2009)

Uniaxial strain in graphene by Raman spectroscopy: G peak splitting, Gruneisen parameters, and sample orientation
T. M. G. Mohiuddin, A. Lombardo, R. R. Nair, A. Bonetti, G. Savini, R. Jalil, N. Bonini, D. M. Basko, C. Galiotis, N. Marzari, K. S. Novoselov, A. K. Geim and A. C. Ferrari
Phys.Rev.B 79, 205433 (2009)

Sensing Mechanisms for Carbon Nanotube Based NH3 Gas Detection
Ning Peng, Qing Zhang, Chee Lap Chow, Ooi Kiang Tan, and Nicola Marzari
Nano Letters 9, 1626-1630 (2009)

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
Heather Kulik and Nicola Marzari
J. Chem. Phys. 129, 134314 (2008)

Study of gaseous interactions in carbon nanotube field-effect transistors through selective Si3N4 passivation
Ning Peng, Qing Zhang, Ooi Kiang Tan and Nicola Marzari
NANOTECHNOLOGY 19, 465201 (2008)

Theoretical study of the performance for short channel carbon nanotube transistors with asymmetric contacts
Jianping Zoua, Qing Zhanga, Nicola Marzarib and Hong Li
Physics Letter A 372, 6940-6943 (2008)

Unique carbon-nanotube field-effect transistors with asymmetric source and drain contacts
Li, H; Zhang, Q; Marzari, N
NANO LETTERS 8, 64 (2008)

Gate modulation in carbon nanotube field effect transistors-based NH3 gas sensors
Ning Penga, Qing Zhanga, Yi Chau Leea, Ooi Kiang Tana and Nicola Marzari
SENSORS AND ACTUATORS B-CHEMICAL 132, 191 (2008)

Global and local charge trapping in carbon nanotube field-effect transistors
H. Li, Q. Zhang, N Marzari
Nanotechnology 19, 175203 (2008)

Lattice anharmonicity in low-dimensional carbon systems
Nicola Bonini, Rahul Rao, Apparao M. Rao, Nicola Marzari, and Jose Menendez
Phys. Stat. Sol. (b) 245, 2149 (2008)

Electrostatics in periodic boundary conditions and real-space corrections
Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller, and Nicola Marzari
Physical Review B 77, 115139 (2008)

Bulk aluminum at high pressure: A first-principles study
Michael J. Tambe, Nicola Bonini, and Nicola Marzari
Physical Review B 77, 172102 (2008)

The role of nanostructure in the wetting behavior of mixed-monolayer-protected metal nanoparticles
A. Centrone, E. Penzo, M. Sharma, J. W. Myerson, A. M. Jackson, N. Marzari, and F. Stellacci
Proc Natl Acad Sci USA 105, 9886-9891 (2008)

Cycloadditions to control bond-breaking in naphthalenes, fullerenes, and carbon nanotubes: a first-principles study
Young-Su Lee and Nicola Marzari
J. Phys. Chem. C, 112, 4480 (2008)

Unique carbon-nanotube field-effect transistors with asymmetric source and drain contacts
Li, H., Zhang, Q., and Marzari, N.
Nano. Lett. (ASAP), (2007)

First-principles study of the surface energies, work functions, and surface relaxations of low index metallic surfaces
Nicholas E. Singh-Miller, Nicola Marzari
Submitted to PRB , (2007)

Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering
Sit P. H.-L., Bellin C., Barbiellini B., Testemale D., Hazemann J.-L., Buslaps T. , Marzari N., Shukla A.
Phys. Rev. B 76, 245413 (2007)

Spin and orbital magnetic response in metals: susceptibility and NMR shifts
M. d'Avezac, N. Marzari, F. Mauri
Phys. Rev. B 76, 165122 (2007)

Phonon anharmonicities in graphite and graphene
Nicola Bonini, Michele Lazzeri, Nicola Marzari, and Francesco Mauri
Physical Review Letters , 99, 176802 (2007)

Available at http://arxiv.org/abs/0708.4259

Wannier90: A tool for obtaining maximally-localized Wannier functions
A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari
Computer Physics Communications 178, 685 (2008)

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics
B.G. Walker, N. Marzari, C. Molteni
J. Chem. Phys. 127, 134703, (2007).

Simulation of heme using DFT + U: A step toward accurate spin-state energetics
Scherlis D. A., Cococcioni M., Sit P., Marzari N.
Journal of Physical Chemistry B 111, 7384-7391 (2007)

Vibrational recognition of adsorption sites for CO on platinum-and platinum-ruthenium surfaces
Dabo I., Wieckowski A., Marzari N.
Journal of the American Chemical Society 129, 11045-11052 (2007)

Proton dynamics in superprotonic CsHSO₄
Wood B.C. and Marzari N.
Physical Review B 76, 134301 (2007)

Exponential localization of Wannier functions in insulators
Brouder C., Panati G., Calandra M., Mourougane C., Marzari N.
Physical Review Letters 98, 046402 (2007)

Car-Parrinello molecular dynamics in the DFT+U formalism: Structure and energetics of solvated ferrous and ferric ions
Sit P. H.-L., Cococcioni M., Marzari N.
Journal of Electroanalytical Chemistry 607, 107-112, (2007)

Charge-trapping effects caused by ammonia in carbon nanotubes
Li H., Zhang Q., Peng N., Liu N., Y. C. Lee, Tan O. K., Marzari N., Thompson C. V.
Journal of Nanoscience and Nanotechnology 7, 335-338 (2007)

Effect of counterions on the interaction of charged oligothiophenes
Singh-Miller N. E., Scherlis D. A., Marzari N.
Journal of Physical Chemistry B 110, 24822-24826 (2006)

Dynamical structure, bonding, and thermodynamics of the superionic sublattice in {$ \alpha $}-AgI
Wood B. C., Marzari N. Physical Review Letters 97, 166401 (2006)

Realistic modeling of nanostructures using density-functional theory
Marzari N.
Bulletin of the Materials Research Society 31, 681-7 (2006)

Cycloaddition functionalizations to preserve or control the conductance of carbon nanotubes
Lee Y.-S., Marzari N.
Physical Review Letters 97, 116801 (2006)

Density-functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach
Kulik H. J., Cococcioni M., Scherlis D. A., Marzari N.
Physical Review Letters 97, 103001 (2006)

Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics
Sit H.-L., Cococcioni M., Marzari N.
Physical Review Letters 97, 029303 (2006)

Ab-initio studies of layering behavior of liquid sodium surfaces and interfaces
Walker B. G., Marzari N., Molteni C.
Journal of Chemical Physics 124, 174702 (2006)

Stacking of oligo and polythiophebes cations in solution: Surface tension and dielectric saturation
Scherlis D. A., Fattebert J.-L., Marzari N.
Journal of Chemical Physics 124, 194902 (2006)

Layering at liquid metal surfaces: Fridel oscillations and confinement effects
Walker B. G., Marzari N., Molteni C.
Journal of Physics: Condensed Matter (Letter) 18, L269-275 (2006)

Static dielectric properties of carbon nanotubes from first-principles
Kozinsky B., Marzari N.
Physical Review Letters 95, 166801 (2006)

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
Scherlis D. A., Fattebert J.-L., Gygi F., Cococcioni M., Marzari N.
Journal of Chemical Physics 124, 074103 (2006)

Dielectric response of periodic systems from Quantum Monte Carlo calculations
Umari P., Williamson A., Galli G., Marzari N.
Physical Review Letters 95, 207602 (2005)

Electronic structure and quantum conductance of nanostructures from maximally-localized Wannier functions: the case of functionalized nanotubes
Lee Y.-S., Buongiorno Nardelli M., Marzari N.
Physical Review Letters 95, 076804 (2005)

Static and dynamic properties of heavy water at ambient conditions from first-principles molecular dynamics
Sit H.-L., Marzari N.
Journal Chemical Physics 122, 204510 (2005)

First-principles determination of the structural, vibrational, and thermodynamical properties of diamond, graphite, and derivatives
Mounet N., Marzari N.
Physical Review B 71, 205214 (2005)

Electronic-enthalpy functional for finite systems under pressure
Cococcioni M., Mauri F., Ceder G., Marzari N.
Physical Review Letters 94, 145501 (2005)

Pi-stacking in thiophene oligomers as the driving force for electroactive materials and devices
D. A. Scherlis, Marzari N.
Journal of the American Chemical Society 127, 3207-12 (2005)

Mechanisms of the hydrogen/platinum(111) fuel cell
Blum L., Marzari N., Car R.
Journal of Physical Chemistry B 108, 19670-80 (2004)

Pi-stacking in thiophene oligomers
Scherlis D. A., Marzari N.
Journal of Physical Chemistry B 108, 17791-5 (2004)

Ab-initio molecular dynamics of metal surfaces (invited review)
Walker B. G., Molteni C., Marzari N.
Journal of Physics: Condensed Matter 16, S2575-96 (2004)

Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
Calzolari A., Marzari N., Souza I., Buongiorno Nardelli M.
Physical Review B 69, 035108 (2004)

Photoinduced oxidation of carbon nanotubes
Savage T., Bhattacharya S., Sadanadan B., Gaillard J., Tritt T. M., Sun Y.-P., Wu Y., Nayak S., Car R., Marzari N., Ajayan P. M., Rao A. M.
Journal of Physics: Condensed Matter 15, 5915-21 (2003)

The electroreduction of hydrogen on platinum(111) in acidic media
Blum L., Huckaby D. A., Marzari N., Car R.
Journal of Electroanalytical Chemistry 537, 7-19 (2002)

Maximally-localized Wannier functions in antiferromagnetic MnO within the FLAPW formalism
Posternak M., Baldereschi A., Massidda S., Marzari N.
Physical Review B 65, 1844222 (2002)

A classical and ab-initio study of the interaction of myosin triphosphate binding domain with ATP
Minehardt T. J., Marzari N., Cooke R., Pate E., Kollman P. A., Car R.
Biophysical Journal 82, 660-675 (2002)

Wannier functions for entangled energy bands
Souza I., Marzari N., Vanderbilt D.
Physical Review B 65, 035109 (2002)

Wannier-function characterization of floating bonds in a-Si
Fornari M., Marzari N., Peressi M., Baldereschi A.
Computational Materials Science 20, 337-342 (2001)

Wannier function-based description of electric polarization and infrared absorption of high-pressure hydrogen
Souza I., Martin R. M., Marzari N., Zhao X., Vanderbilt D.
Physical Review B 62, 15505-15520 (2000)

Dielectric response of oxides in the weighted-density approximation
Marzari N., Singh D. J.
Physical Review B 62, 12724-12729 (2000)

Insight on gallium behavior in Al grain boundaries from calculations on the Sigma = 11 (113) boundary
Thomson D. I., Heine V., Payne M. C., Marzari N., Finnis M. W.
Acta Materials 48, 3623-3632 (2000)

Ab-initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation
Marzari N., Singh D. J.
Journal of Physics and Chemistry of Solids 61, 321-325 (2000)

Thermal contraction and disordering of the Al(110) surface
Marzari N., Vanderbilt D., De Vita A., Payne M. C.
Physical Review Letters 82, 3296-3299 (1999)

First principles calculation of the energy and structure of two solid surface phases on Ir(100)
Ge Q., King D. A., Marzari N., Payne M. C.
Surface Science 418, 529-535 (1998)

Maximally-localized Wannier functions in disordered systems: application to amorphous silicon
Silvestrelli P. L., Marzari N., Vanderbilt D., Parrinello M.
Solid State Communications 107, 7-11 (1998)

Maximally-localized generalized Wannier functions for composite energy bands
Marzari N., Vanderbilt D.
Physical Review B 56, 12847-65 (1997)

Ab-initio computational study of Ga in an Al grain boundary
Thomson D. I., Heine V., Finnis M. W., Marzari N.
Philosophical Magazine Letters 76, 281-7 (1997)

Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators
Marzari N., Vanderbilt D., Payne M. C.
Physical Review Letters 79, 1337-40 (1997)

Sliding mechanisms in aluminum grain boundaries
Molteni C., Marzari N., Payne M. C., Heine V.
Physical Review Letters 79, 869-872 (1997)

Structure and phase stability of Ga_x_In_1-x_P solid solutions from computational alchemy
Marzari N., de Gironcoli S., Baroni S.
Physical Review Letters 72, 4001-4 (1994)

Textural and micromorphological effects on the overall elastic response of macroscopically anisotropic composites
Marzari N., Ferrari M.
Journal of Applied Mechanics 59, 269-275 (1992)

A Mori-Tanaka theory for textured short-fiber composites
Ferrari M., Marzari N.
Journal of Energy Resources Technology 114, 101-4 (1992)