相关论文: Internal Rotation of Disilane and Related Molecule…

The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…

Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-L\"owdin orbital (FLO) self-interaction correction (SIC) for cyclic, planar molecules. In this manuscript, the…

It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of the electronic properties of the adsorbate molecule. On the basis of first principles…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…

In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…

Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…

A quantum-mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A…

Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…

We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…

We analyze theoretically the interplay between the torsional and the rotational motion of an aligned biphenyl-like molecule. To do so, we consider a transition between two electronic states with different internal torsional potentials,…

Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…

In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…

Excitations of chiral rotation observed in triaxial nuclei and magnetic and/or antimagnetic rotations seen in near-spherical nuclei have attracted a lot of attention. Unlike conventional rotation in well-deformed or superdeformed nuclei,…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…

Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…

Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…