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Combined diverse two-dimensional (2D) materials for semiconductor interfaces are attractive for electrically controllable carrier confinement to enable excellent electrostatic control. We investigated the transport characteristic in…
Mechanosensitive (MS) channels are ion channels which act as cells' safety valves, opening when the osmotic pressure becomes too high and making cells avoid damage by releasing ions. They are found on the cellular membrane of a large number…
Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The…
Narrow carbon nanotubes (CNTs) desalinate water, mimicking water channels of biological membranes, yet the physics behind selectivity, especially, the effect of the membrane embedding CNTs on water and ion transfer, is still unclear. Here,…
Molecular transistors have the potential for switching with lower gate voltages than conventional field-effect transistors. We have calculated the performance of a single-molecule device in which there is interference between electron…
Quantum calculations on the voltage sensing domain (VSD) of the Kv1.2 potassium channel (pdb: 3Lut)have been carried out on a 904 atoms subset of the VSD, plus 24 water molecules. Side chains pointing away from the center of the VSD were…
In magnetic nanostructures one usually uses a magnetic field to commute between two resistance (R) states. A less common but technologically more interesting alternative to achieve R-switching is to use an electrical current, preferably of…
Recently, methanol was identified as a sensitive target system to probe variations of the proton-to-electron mass ratio $\mu$ [Jansen \emph{et al.} Phys. Rev. Lett. \textbf{106}, 100801 (2011)]. The high sensitivity of methanol originates…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
We utilize a glass-like structural transition in order to induce a Mott metal-insulator transition in the quasi-two-dimensional organic charge-transfer salt $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br. In this material, the terminal ethylene…
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
Layered semiconductors show promise as channel materials for field-effect transistors (FETs). Usually, such devices incorporate solid back or top gate dielectrics. Here, we explore de-ionized (DI) water as a solution top gate for…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Voltage-gated ion channels mediate electrical excitability of cellular membranes. Reduced models of the voltage sensor (VS) of Kv channels produce insight into the electrostatic physics underlying the response of the highly positively…
We examine theoretically porous membranes in aqueous mixtures. We show that large membrane pores can be reversibly gated from `off' (co-solvent-rich, poor conductor of ions and other solutes) to 'on' (water-rich, good conductor) states by…
Current Induced Resistance Switching (CIS) was recently observed in thin tunnel junctions (TJs) with ferromagnetic (FM) electrodes and attributed to electromigration of metallic atoms in nanoconstrictions in the insulating barrier. The CIS…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
Charge exchange (CE) reactions offer a major opportunity to excite nuclear isovector modes, providing clues about the nuclear interaction in the medium. Moreover, double charge exchange (DCE) reactions are proving to be a tempting tool to…