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Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach.
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations basedExpand
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Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?
In this study, the solid-vapor equilibrium and the quasi liquid layer (QLL) of ice Ih exposing the basal and primary prismatic faces were explored by means of grand canonical molecular dynamicsExpand
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A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
We present a density functional theory (DFT) hybrid quantum mechanical/molecular mechanical (QM-MM) implementation developed for simulations of reactions in complex environments. It is particularlyExpand
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π-Stacking in charged thiophene oligomers
The π-stacking of oxidized thiophene oligomers is investigated using extensive ab initio quantum chemistry methods. Dimers of singly charged oligothiophenes are unstable in the gas phase but can beExpand
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Water filling of hydrophilic nanopores.
Molecular dynamics simulations of water in cylindrical hydrophilic pores with diameters of 1.5 and 3 nm were performed to explore the phase behavior and the nucleation dynamics of the confined fluidExpand
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Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework.
This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through aExpand
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Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores
Mesoporous titania is a highly studied material due to its energy and environment-related applications, which depend on its tailored surface and electronic properties. Understanding the behavior ofExpand
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Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: insights from first principles spectroscopy.
The adsorption and vibrational frequency of CO on defective and undefective titanium dioxide surfaces is examined applying first-principles molecular dynamics simulations. In particular, theExpand
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Dioxygen affinity in heme proteins investigated by computer simulation.
We present an investigation of the molecular basis of the modulation of oxygen affinity in heme proteins using computer simulation. QM-MM calculations are applied to explore distal and proximalExpand
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Freezing, melting and structure of ice in a hydrophilic nanopore.
The nucleation, growth, structure and melting of ice in 3 nm diameter hydrophilic nanopores are studied through molecular dynamics simulations with the mW water model. The melting temperature ofExpand
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