Ballistic Transport in Nanostructures from First-Principles Simulations af Marzari, Nicola

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Ballistic Transport in Nanostructures, and its Application to Functionalized Nanotubes af Marzari, Nicola

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First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions af Bonnet, Nicephore, Marzari, Nicola

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First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach af Kim, Sejoong, Marzari, Nicola

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Dynamics and Thermodynamics of a Novel Phase of NaAlH[subscript 4] af Wood, Brandon C., Marzari, Nicola

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Berry phase and pseudospin winding number in bilayer graphene af Marzari, Nicola, Park, Cheol Hwan

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3.320 Atomistic Computer Modeling of Materials, Spring 2003 af Marzari, Nicola, Ceder, Gerbrand, Morgan, Dane

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Photoelectron properties of DNA and RNA bases from many-body perturbation theory af Qian, Xiaofeng, Umari, Paolo, Marzari, Nicola

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First-principles investigation of organic photovoltaic materials C[subscript 60], C[subscript 70], [C[subscript 60]]PCBM, and bis-[C[subscript 60]]PCBM using a many-body G[subscrip... af Qian, Xiaofeng, Umari, Paolo, Marzari, Nicola

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3.012 Fundamentals of Materials Science, Fall 2003 af Marzari, Nicola, Irvine, Darrell J., Wuensch, Bernhardt J.

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Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations af Lee, Young-Su, Nardelli, Marco Buongiorno, Marzari, Nicola

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Ab initio converse NMR approach for pseudopotentials af Ceresoli, Davide, Marzari, Nicola, Lopez, M. G., Thonhauser, T.

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Effects of filling in CoSb[subscript 3]: Local structure, band gap, and phonons from first principles af Kozinsky, Boris, Wee, Daehyun, Fornari, Marco, Marzari, Nicola

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Dominant phonon wave vectors and strain-induced splitting of the 2D Raman mode of graphene af Narula, Rohit, Bonini, Nicola, Marzari, Nicola, Reich, Stephanie

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Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study af Garg, Jivtesh, Bonini, Nicola, Marzari, Nicola, Kozinsky, Boris, 1978-

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Koopmans' condition for density-functional theory af Dabo, Ismaila, Ferretti, Andrea, Poilvert, Nicolas, Li, Yanli, Marzari, Nicola

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Diameter effect on the sidewall functionalization of single-walled carbon nanotubes by addition of dichlorocarbene af Zhang, Kang, Zhang, Qing, Liu, Cao, Marzari, Nicola, Stellacci, Francesco

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First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity af Kulik, Heather Janine, Blasiak, Leah C., Marzari, Nicola, Drennan, Catherine L.

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Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations af Ong, Shyue Ping, Andreussi, Oliviero, Wu, Yabi, Marzari, Nicola, Ceder, Gerbrand

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Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites af Volja, Dmitri, Kozinsky, Boris, Li, An, Wee, Daehyun, Marzari, Nicola, Fornari, Marco

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