Published in Phys Chem Chem Phys on July 13, 2015
Computational Study of Quasi-2D Liquid State in Free Standing Platinum, Silver, Gold, and Copper Monolayers. Condens Matter (2016) 0.75
Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. J Am Chem Soc (2006) 1.43
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis. J Comput Chem (2003) 1.35
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. J Am Chem Soc (2006) 1.09
Computational study of hydrogen binding by metal-organic framework-5. J Chem Phys (2004) 1.05
Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films. Nano Lett (2015) 1.03
Silicon nanowire band gap modification. Nano Lett (2007) 1.03
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data. J Chem Phys (2005) 0.98
Robust 2D topological insulators in van der Waals heterostructures. ACS Nano (2014) 0.97
The effect of blinded versus nonblinded interviews in the resident selection process. J Grad Med Educ (2010) 0.95
Transmission of chimeric HIV by mating in conventional mice: prevention by pre-exposure antiretroviral therapy and reduced susceptibility during estrus. Dis Model Mech (2013) 0.94
11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophore. Biochemistry (2002) 0.94
Graphene-based topological insulator with an intrinsic bulk band gap above room temperature. Nano Lett (2013) 0.90
Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II. J Phys Chem B (2008) 0.89
Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins. J Phys Chem B (2008) 0.88
Molecular origins of conduction channels observed in shot-noise measurements. Nano Lett (2006) 0.86
The symmetry of single-molecule conduction. J Chem Phys (2006) 0.86
Structural evolution of anionic silicon clusters SiN (20 <or= N <or= 45). J Phys Chem A (2006) 0.85
Structure and shape variations in intermediate-size copper clusters. J Chem Phys (2006) 0.83
Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold. J Chem Phys (2006) 0.83
The absorption of oxygenated silicon carbide nanoparticles. J Chem Phys (2010) 0.83
Binding energies of hydrogen molecules to isoreticular metal-organic framework materials. J Chem Phys (2005) 0.82
Gas doping on the topological insulator Bi2Se3 surface. Phys Rev Lett (2013) 0.82
Strain engineering of selective chemical adsorption on monolayer MoS2. Nanoscale (2014) 0.81
Proton conductivity of SO3 H-functionalized benzene-periodic mesoporous organosilica. Small (2011) 0.81
Glitter in a 2D monolayer. Phys Chem Chem Phys (2015) 0.81
Computational photochemistry of retinal proteins. J Comput Aided Mol Des (2006) 0.80
The role of water co-adsorption on the modification of ZnO nanowires using acetic acid. Phys Chem Chem Phys (2014) 0.79
A fundamental understanding of catechol and water adsorption on a hydrophilic silica surface: exploring the underwater adhesion mechanism of mussels on an atomic scale. Langmuir (2014) 0.79
Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding. J Am Chem Soc (2015) 0.78
Evidence for Fe(2+) in wurtzite coordination: iron doping stabilizes ZnO nanoparticles. Small (2011) 0.78
Local vibrational excitation through extended electronic states at a germanium surface. Phys Rev Lett (2009) 0.78
Kinetic aspects of the thermostatted growth of ice from supercooled water in simulations. J Chem Phys (2011) 0.77
Treatment of collinear and noncollinear electron spin within an approximate density functional based method. J Phys Chem A (2007) 0.77
Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies. J Phys Chem A (2007) 0.77
Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals. Phys Chem Chem Phys (2015) 0.76
Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film. Phys Chem Chem Phys (2015) 0.76
An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System. J Phys Chem C Nanomater Interfaces (2013) 0.75
Comment on "Valence surface electronic states on Ge(001)". Phys Rev Lett (2009) 0.75
On the stabilization mechanisms of organic functional groups on ZnO surfaces. Phys Chem Chem Phys (2012) 0.75
Mechanical properties of solid C(60) studied with density functional tight binding method augmented by an empirical dispersion term. J Phys Condens Matter (2008) 0.75
Calculation of hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover. J Chem Phys (2009) 0.75
Strain-free polarization superlattice in silicon carbide: a theoretical investigation. Phys Rev Lett (2006) 0.75
Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments. Nanoscale (2013) 0.75
Proper surface termination for luminescent near-surface NV centers in diamond. Nano Lett (2014) 0.75
Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations. Chem Soc Rev (2012) 0.75
Fe-doped ZnO nanoparticles: the oxidation number and local charge on iron, studied by 57Fe Mößbauer spectroscopy and DFT calculations. Chemistry (2013) 0.75
Electrically active screw dislocations in helical ZnO and Si nanowires and nanotubes. ACS Nano (2012) 0.75
Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes. Nanoscale (2016) 0.75
New isoreticular metal-organic framework materials for high hydrogen storage capacity. J Chem Phys (2005) 0.75
Theoretical study of the interaction between selected adhesives and oxide surfaces. J Phys Chem B (2005) 0.75
Possibility of a field effect transistor based on Dirac particles in semiconducting anatase-TiO2 nanowires. Nano Lett (2013) 0.75
Highly conductive boron nanotubes: transport properties, work functions, and structural stabilities. ACS Nano (2011) 0.75
Theoretical prediction of carbon dioxide reduction to methane at coordinatively unsaturated ferric site in the presence of Cu impurities. Phys Chem Chem Phys (2014) 0.75
The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction. J Phys Chem A (2007) 0.75
Intense intrashell luminescence of Eu-doped single ZnO nanowires at room temperature by implantation created Eu-Oi complexes. Nano Lett (2014) 0.75
Application of the Lany - Zunger polaron correction for calculating surface charge trapping. J Phys Condens Matter (2017) 0.75
Gate-controlled donor activation in silicon nanowires. Nano Lett (2010) 0.75
Computational studies on polymer adhesion at the surface of gamma-Al2O3. I. The adsorption of adhesive component molecules from the gas phase. J Phys Chem B (2006) 0.75
Emergent properties and trends of a new class of carbon nanocomposites: graphene nanoribbons encapsulated in a carbon nanotube. Nanoscale (2013) 0.75
Opening a band gap without breaking lattice symmetry: a new route toward robust graphene-based nanoelectronics. Nanoscale (2014) 0.75
First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface. J Chem Phys (2011) 0.75