Articles | Proceedings | Theses | Other

Dynamics and Thermodynamics of a Novel Phase of NaAlH4
Brandon C. Wood, Nicola Marzari
arxiv 0910, 2760 (2009)

DOI: http://arxiv.org/abs/0910.2760

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)

DOI: http://arxiv.org/abs/0908.1625

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 ASAP, xxx (2009)

DOI: 10.1021/ja905206k

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

DOI: 10.1021/nl901557x

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)

DOI: 10.1063/1.3216028

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)

DOI: 10.1063/1.3213567

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)

DOI: 10.1088/0953-8984/21/39/395502

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

DOI: 10.1002/qua.21941

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

DOI: http://arxiv.org/abs/0901.2637

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)

DOI: http://arxiv.org/abs/0901.0096

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)

DOI: 10.1103/PhysRevB.79.205433

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)

DOI: 10.1021/nl803930w

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)

DOI: 10.1063/1.2987444

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)

DOI: 10.1088/0957-4484/19/46/465201

Theoretical study of the performance for short channel carbon nanotube transistors with asymmetric contacts
Jianping Zou, Qing Zhang, Nicola Marzari and Hong Li
Physics Letters A 372, 6940-6943 (2008)

DOI: 10.1016/j.physleta.2008.10.004

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

DOI: 10.1021/nI071905e

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

DOI: 10.1016/j.snb.2008.01.025

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

DOI: 10.1088/0957-4484/19/17/175203

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)

DOI: 10.1002/pssb.200879659

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)

DOI: 10.1103/PhysRevB.77.115139

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

DOI: 10.1103/PhysRevB.77.172102

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)

DOI: 10.1073/pnas.0803929105

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)

DOI: 10.1021/jp073067i

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

DOI: 10.1021/nl071905e

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)

DOI:

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)

DOI: 10.1103/PhysRevB.76.245413

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

DOI: http://dx.doi.org/10.1103/PhysRevB.76.165122

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

DOI: 10.1103/PhysRevLett.99.176802

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)

DOI: 10.1016/j.cpc.2007.11.016

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).

DOI: http://dx.doi.org/10.1063/1.2781388

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)

DOI: http://dx.doi.org/10.1021/jp070549l

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)

DOI: http://dx.doi.org/10.1021/ja067944u

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

DOI: http://dx.doi.org/10.1103/PhysRevB.76.134301

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

DOI: http://dx.doi.org/10.1103/PhysRevLett.98.046402

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)

DOI: http://dx.doi.org/10.1016/j.jelechem.2007.01.008

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)

DOI: 10.1166/jnn.2007.036

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)

DOI: 10.1021/jp063478j

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

DOI: 10.1103/PhysRevLett.97.166401

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

DOI: ---

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

DOI: 10.1103/PhysRevLett.97.116801

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)

DOI: 10.1103/PhysRevLett.97.103001

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)

DOI: 10.1103/PhysRevLett.97.028303

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)

DOI: 10.1063/1.2187484

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)

DOI: 10.1063/1.2198811

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)

DOI: 10.1088/0953-8984/18/19/L06

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

DOI: 10.1103/PhysRevLett.96.166801

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)

DOI: 10.1063/1.2168456

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

DOI: 10.1103/PhysRevLett.95.207602

Band 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)

DOI: 10.1103/PhysRevLett.95.076804

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)

DOI: 10.1063/1.1908913

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)

DOI: 10.1103/PhysRevB.71.205214

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

DOI: 10.1103/PhysRevLett.94.145501

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)

DOI: 10.1021/ja043557d

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

DOI: 10.1021/jp047188j

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

DOI: 10.1021/jp0477598

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)

DOI: 10.1088/0953-8984/16/26/028

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)

DOI: 10.1103/PhysRevB.69.035108

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)

DOI: 10.1088/0953-8984/15/35/301

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)

DOI: 10.1016/S0022-0728(02)01187-7

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)

DOI: 10.1103/PhysRevB.65.184422

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)

DOI: ---

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

DOI: 10.1103/PhysRevB.65.035109

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

DOI: 10.1016/S0927-0256(00)00191-9

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)

DOI: 10.1103/PhysRevB.62.15505

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

DOI: 10.1103/PhysRevB.62.12724

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)

DOI: 10.1016/S1359-6454(00)00175-0

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)

DOI: 10.1016/S0022-3697(99)00301-7

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)

DOI: 10.1103/PhysRevLett.82.3296

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)

DOI: 10.1016/S0039-6028(98)00764-X

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)

DOI: 10.1016/S0038-1098(98)00175-6

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

DOI: 10.1103/PhysRevB.56.12847

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)

DOI: 10.1080/095008397179039

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)

DOI: 10.1103/PhysRevLett.79.1337

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

DOI: 10.1103/PhysRevLett.79.869

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)

DOI: 10.1103/PhysRevLett.72.4001

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)

DOI: 10.1115/1.2899516

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

DOI: ---