The efficiency of dye-sensitized solar cells (DSCs) depends critically on the electronic structure of the interfaces in the active region. We employ recently developed dispersion-inclusive density functional theory (DFT) and GW methods to study the electronic structure of TiO2 clusters sensitized with catechol molecules. We show that the energy level alignment at the dye-TiO2 interface is the r...

Observing the intricate chemical transformation of an individual molecule as it undergoes a complex reaction is a long-standing challenge in molecular imaging. Advances in scanning probe microscopy now provide the tools to visualize not only the frontier orbitals of chemical reaction partners and products, but their internal covalent bond configurations as well. We used noncontact atomic force ...

Large-area tunneling junctions using eutectic Ga-In (EGaIn) as a top contact have proven to be a robust, reproducible, and technologically relevant platform for molecular electronics. Thus far, the majority of studies have focused on saturated molecules with backbones consisting mainly of alkanes in which the frontier orbitals are either highly localized or energetically inaccessible. We show t...

The synthesis of four symmetrical compounds containing urea/thiourea and anthracene/nitrobenzene groups was optimized. N,N'-Di((anthracen-9-yl)-methylene) thio-carbonohydrazide showed sensitive and selective binding ability for acetate ion among the studied anions. The presence of other competitive anions including F(-), H₂PO₄(-), Cl(-), Br(-) and I(-) did not interfere with the strong binding ...

The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green's function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six Mn(III) cations, leading to the...

The geometries, chemical shifts, aromaticity, and reactivity of finite-length open-ended armchair single-walled carbon nanotubes (SWCNTs) have been studied within density functional theory. The widely used model of capping hydrogen atoms at the open ends of a SWCNT changes the chemical activity of the SWCNT and destabilizes the frontier molecular orbitals. The edge pi-orbital of the open ends e...

Electron transport properties of B-fullerenes, B80 and B100, are investigated with the use of the first-principles density functional theory (DFT), in conjunction with the Landauer-Büttiker formalism and compared with C-fullerene, C60, under similar conditions. The differential conductance and the tunnel current for B-fullerenes sandwiched between Au contacts are calculated to be much higher th...

We introduce property-independent kernels for machine learning models of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical space to sample over all training molecules. When provided with the corresponding molecular reference properties, they enable the instantaneous ge...

In the field of iron-based superconductors, one of the frontier studies is about the pairing mechanism. The recently discovered (Li(1-x)Fe(x))OHFeSe superconductor with the transition temperature of about 40 K provides a good platform to check the origin of double superconducting gaps and high transition temperature in the monolayer FeSe thin film. Here we report a scanning tunnelling spectrosc...

Electronic and optical properties of 2D models of graphene, boron nitride (BN), silicene, SiC, and phosphorene functionalized with pyrazinamide (PZA), a front line antitubercular chemotherapeutic, are investigated using cluster models and density functional theory with van der Waals dispersion corrections and including solvent effects. PZA favors covalent functionalization onto silicene and SiC...