Related papers: Nucleotide insertion initiated by van der Waals in…
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
We have studied the effect of amino acids on electron attachment properties of DNA nucleobases, taking cytosine as a model system. The equation of motion coupled cluster theory with an extended basis set has been used to simulate the…
In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation…
Recent atomic force microscopy (AFM) experiments~[ACS Nano {\bf 2014}, 8, 12410-12417] conducted on graphene-coated SiO$_2$ demonstrated that monolayer graphene (G) can effectively screen dispersion van der Waals (vdW) interactions deriving…
We investigate diffusion-limited reactions between a diffusing particle and a target site on a semiflexible polymer, a key factor determining the kinetics of DNA-protein binding and polymerization of cytoskeletal filaments. Our theory…
One-dimensional van der Waals (1D vdW) materials, characterized by atomic chains bonded ionically or covalently in one direction and held together by van der Waals interactions in the perpendicular directions, have recently gained intensive…
Conversion reaction is one of the most important chemical processes in energy storage such as lithium ion batteries. While it is generally assumed that the conversion reaction is initiated by ion intercalation into the electrode material,…
Understanding static and dynamic phenomena in complex materials at different length scales requires reliably accounting for van der Waals (vdW) interactions, which stem from long-range electronic correlations. While the important role of…
Exciton-exciton interactions are key to understanding non-linear optical and transport phenomena in van der Waals heterobilayers, which emerged as versatile platforms to study correlated electronic states. We present a combined…
The photophysical properties of deoxyribonucleic acid (DNA) are fundamental to life sciences and biophotonics. While previous studies have generally been restricted to fluorescence, attributing it to pi-pi* transitions and charge transfer…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
The structure of DNA Binding Proteins enables a strong interaction with their specific target site on DNA. However, recent single molecule experiment reported that proteins can diffuse on DNA. This suggests that the interactions between…
Van der Waals (vdW) solids, as a new type of artificial materials that consist of alternating layers bonded by weak interactions, have shed light on fascinating optoelectronic device concepts. As a result, a large variety of vdW devices…
Conventionally in a PCR reaction, Primers binds to DNA template in an antiparallel manner and template DNA is amplified as it is. Here we describe an approach in which First primer binds in a complementary parallel orientation leading to…
Excitons dominate the optics of atomically-thin transition metal dichalcogenides and 2D van der Waals heterostructures. Interlayer 2D excitons, with an electron and a hole residing in different layers, form rapidly in heterostructures…
We propose a simple and efficient pathway for the formation of precursors to core nucleobases in DNA and RNA using a suite of computational chemistry methods. Benzene, which is thermochemically stable in N2- or CO2-dominated atmospheres,…
All living systems can function only far away from equilibrium, and for this reason chemical kinetic methods are critically important for uncovering the mechanisms of biological processes. Here we present a new theoretical method of…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…