PubRank

Roberto Car

Author PubWeight™ 55.66‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 2009 14.22
2 Functionalized single graphene sheets derived from splitting graphite oxide. J Phys Chem B 2006 3.26
3 Raman spectra of graphite oxide and functionalized graphene sheets. Nano Lett 2007 2.83
4 Theory of quantum annealing of an Ising spin glass. Science 2002 1.70
5 Oxygen-driven unzipping of graphitic materials. Phys Rev Lett 2006 1.42
6 Dipolar correlations and the dielectric permittivity of water. Phys Rev Lett 2007 1.37
7 Closing of the nucleotide pocket of kinesin-family motors upon binding to microtubules. Science 2003 1.37
8 Accurate and efficient method for many-body van der Waals interactions. Phys Rev Lett 2012 1.34
9 The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. Faraday Discuss 2013 1.30
10 Nuclear quantum effects in water. Phys Rev Lett 2008 1.22
11 Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water. J Chem Phys 2004 1.12
12 Quantum chemical evaluation of protein control over heme ligation: CO/O2 discrimination in myoglobin. J Phys Chem B 2005 1.08
13 X-ray absorption signatures of the molecular environment in water and ice. Phys Rev Lett 2010 1.02
14 Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation. Inorg Chem 2006 1.02
15 Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Phys Rev Lett 2011 0.97
16 Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water. Proc Natl Acad Sci U S A 2007 0.96
17 Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions. Phys Rev Lett 2009 0.96
18 Why are water-hydrophobic interfaces charged? J Am Chem Soc 2008 0.96
19 A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP. Biophys J 2002 0.92
20 From ab initio onwards. Interview by Fabio Pulizzi. Nat Mater 2010 0.90
21 Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. J Chem Phys 2006 0.89
22 On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. J Chem Phys 2013 0.87
23 Carbon phase diagram from ab initio molecular dynamics. Phys Rev Lett 2005 0.87
24 Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations. J Am Chem Soc 2012 0.86
25 Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network. Phys Rev Lett 2005 0.85
26 Role of ligand bending in the photodissociation of O2 vs CO-heme: a time-dependent density functional study. J Am Chem Soc 2003 0.84
27 Theoretical studies of [FeFe]-hydrogenase: infrared fingerprints of the dithiol-bridging ligand in the active site. Inorg Chem 2007 0.84
28 Tuning the photoinduced O2-evolving reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ manganese-oxo cubane complexes. Inorg Chem 2006 0.82
29 Bending properties of single functionalized graphene sheets probed by atomic force microscopy. ACS Nano 2008 0.82
30 Pressure-induced structural changes in liquid SiO2 from Ab initio simulations. Phys Rev Lett 2002 0.81
31 Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. Inorg Chem 2011 0.79
32 Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space. J Chem Phys 2009 0.79
33 Free energy profile along a discretized reaction path via the hyperplane constraint force and torque. J Chem Phys 2005 0.79
34 Mapping potential energy surfaces. J Chem Phys 2004 0.79
35 Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. J Phys Chem B 2005 0.78
36 Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations. Phys Rev Lett 2007 0.78
37 Resolving the CO/CN ligand arrangement in CO-inactivated [FeFe] hydrogenase by first principles density functional theory calculations. Inorg Chem 2006 0.78
38 Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode. J Am Chem Soc 2010 0.77
39 Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis. Chemistry 2011 0.77
40 Proton momentum distribution in water: an open path integral molecular dynamics study. J Chem Phys 2007 0.77
41 Hydrogen production by the naked active site of the di-iron hydrogenases in water. J Phys Chem B 2009 0.77
42 Theoretical studies of [FeFe]-hydrogenase: structure and infrared spectra of synthetic models. J Phys Chem B 2006 0.76
43 Tunneling conductance of amine-linked alkyl chains. Nano Lett 2008 0.76
44 Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water. Proc Natl Acad Sci U S A 2013 0.75
45 Protonation-induced stereoisomerism in nicotine: conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics. J Comput Aided Mol Des 2005 0.75
46 Density functional theory of the electrical conductivity of molecular devices. Phys Rev Lett 2005 0.75
47 Orbital energetics and molecular recognition. J Am Chem Soc 2006 0.75
48 Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts. J Phys Chem B 2008 0.75
49 Charge transfer in partition theory. J Phys Chem A 2009 0.75
50 Quantization of the dipole moment and of the end charges in push-pull polymers. J Chem Phys 2007 0.75
51 Dynamical optimization for partition theory. J Phys Chem A 2007 0.75
52 Longitudinal polarizability of long polymeric chains: quasi-one-dimensional electrostatics as the origin of slow convergence. J Chem Phys 2005 0.75
53 A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. J Phys Chem B 2005 0.75
54 Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films. J Am Chem Soc 2003 0.75
55 Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets. J Chem Phys 2007 0.75
56 Current in open quantum systems. Phys Rev Lett 2004 0.75
57 Displaced path integral formulation for the momentum distribution of quantum particles. Phys Rev Lett 2010 0.75
58 Anisotropic adsorption of molecular assemblies on crystalline surfaces. J Phys Chem B 2006 0.75