Related papers: Nucleotide insertion initiated by van der Waals in…
Van der Waals heterostructures give access to a wide variety of new phenomena that emerge thanks to the combination of properties brought in by the constituent layered materials. We show here that owing to an enhanced interaction cross…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
The 3'-monofunctional adduct of cisplatin and d(CTCTG*G*TCTC)2 duplex DNA in solvent with explicit counter ions and water molecules were subjected to MD- simulation with AMBER force field on a nanosecond time scale. In order to simulate the…
DNA hybridization is a fundamental reaction with wide-ranging applications in biotechnology. The nearest-neighbor (NN) model provides the most reliable description of the energetics of duplex formation. Most DNA thermodynamics studies have…
We consider the effect of atomic hydrogen exposure to a system of two undoped sheets of graphene grown near a silica surface (the first adsorbed to the surface and the second freestanding near the surface). In the absence of atomic hydrogen…
Zero mode waveguide technology of next generation sequencing demonstrated sequence-dependence of the enzymatic reaction, incorporating a base into the genomic DNA. We show that these experimental results indicate existence of a previously…
A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…
Accurate quantification of protein-nanoparticle interactions is essential for applications in nanobiotechnology, nanomedicine, and drug delivery. Motivated by recent computational and experimental work, we combine coarse-grained united-atom…
Peculiar features exist in the stress-temperature phase stability diagram of V$_{2}$O$_{3}$ such as a first order phase transition between the paramagnetic insulating and metallic phases that ends with a critical point, quantum phase…
Understanding and controlling nonlinear processes is crucial for engineering light-matter interaction and generating non-classical light. A significant challenge in ultra-thin nonlinear materials is the marked diminution of the nonlinear…
We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals. While the self-assembly of these 2D layered materials is…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…
Ultrafast charge transfer (CT) processes redistribute electronic charge within and between molecular units and play a central role in many physical, chemical, and biological phenomena. However, the microscopic pathways of multiple CT…
The proton-induced deuteron knockout reaction, ($p$,$pd$), is one of the interests in the studies for probing the deuteron-like $p$-$n$ correlation in nuclei. According to a recent study of the inclusive deuteron-induced reaction,…
The development of nanotechnology and atom optics relies on understanding how atoms behave and interact with their environment. Isolated atoms can exhibit wave-like (coherent) behaviour with a corresponding de Broglie wavelength and phase…
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example of positronium hydride (PsH) dimer composed of two protons,…
We develop a quantum theory of near-field electrodynamical properties of carbon nanotubes and investigate spontaneous decay dynamics of excited states and van der Waals attraction of the ground state of an atomic system close to a…
Numerous optical phenomena and applications have been enabled by nanophotonic structures. Their current fabrication from high refractive index dielectrics, such as silicon or gallium phosphide, pose restricting fabrication challenges, while…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
Dispersion interactions are usually derived assuming fixed internal spectra of the interacting quantum systems. Here, we relax this assumption and study how self-consistent electromagnetic backaction modifies van der Waals interactions when…