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The question of how to describe the crossing of molecular electronic states is one of the most challenging issues in contemporary chemical dynamics. In recent years, the fundamental concept of conical intersections (CIs) of electronic potential energy...
Electron dynamics at molecular−bulk interfaces play a central role in a number of different fields, including molecular electronics and sensitized semiconductor solar cells. Describing electron behavior in these systems is difficult because it requires a...
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The discovery of a new chemical reaction often leads to new applications and new chemical principles. Low-valent ruthenium and iridium hydride complexes are highly useful redox Lewis acid and base catalysts. Nitriles are activated by these catalysts and...
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Low-temperature ultrahigh-vacuum scanning tunneling microscopy was employed to analyze the electronic behavior of Au 55 clusters stabilized by [P(C 6 H 5 ) 3 ] 12 Cl 6 ligands. At 7 K, the actual arrangement of the C 6 H 5 rings of the ligand molecules...
We performed molecular dynamics simulations of the hydration of Na + and K + in infinitely long single-walled armchair carbon nanotubes (CNTs) at 298 K. Simulation results indicate that the preferential orientation of water molecules in coordination shells...
We study collective vibrational breathing modes in the Raman spectrum of a multiwalled carbon nanotube. In correlation with high-resolution transmission electron microscopy, we find that these modes have energies differing by more than 23% from the radial...
Novel carbon nanotube−metal cluster structures are proposed as prototype systems for molecular recognition at the nanoscale. Ab initio calculations show that already the bare nanotube cluster system displays some specificity because the adsorption of ammonia...
The local electronic structure due to the adsorption of Co on Cu(111) is studied using an embedded cluster model, in which the crystal background is taken into account via an effective density functional theory (DFT)-based potential. This approach goes beyond...
We show by molecular dynamics and first principle calculations that a water chain confined in carbon nanotubes can self-adjust into regular oscillation with remarkably lower entropy from random thermal motion with higher entropy at room temperature. The...
We establish and validate a measurement method based on wrinkling–cracking phenomena that allows unambiguous measurements of three fundamental mechanical properties in nanoscale thin film geometries, including elastic modulus, strength, and fracture strain....
Confinement can induce unusual behavior in the properties of matter. Using molecular dynamics simulations, we show here that water confined to carbon nanotubes of a critical size under ambient conditions (1 bar, 300 K) can undergo a transition into a state...
An “electrostatic” eigenmode method based on the coupling of evanescent electric fields is presented for modeling the hybridization of localized surface plasmon resonances in metallic nanoparticles of arbitrary shape. The method yields simple analytical...
Using first principles theory based on density functional formulation we have studied the energetics and thermal stability of storing hydrogen in B−N-based nanostructures. We show that hydrogen molecule enters through the hexagonal face of the B 36 N 36 cage...
Spin coherence dynamics of semiconductor quantum dots under hydrostatic pressure has been investigated by combining the ultrafast optical orientation method with the diamond-anvil cell technique. Spin confined within quantum dots is observed to be robust up...
We report a first-principles prediction of a new two-dimensional inorganic material, namely, the B 2 C graphene in which the boron and carbon atoms are packed into a mosaic of hexagons and rhombuses. In the B 2 C graphene, each carbon atom is bonded with four...