Related papers: Find The Optimized Structure of 5CBs

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…

Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…

The effects of multiwalled carbon nanotubes (NTs) on low-temperature phase transformations in 5CB were studied by means of differential scanning calorimetry (DSC), low-temperature photoluminescence and measurements of electrical…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime.…

The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…

The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

It is known that a 4d N = 1 SCFT lives on D3-branes probing a local del Pezzo Calabi-Yau singularity. The Seiberg (or toric) duality of this SCFT arises from the Picard-Lefshetz transformation of the affine E_N 7-brane background that is…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…

Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…

Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…

High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

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…

We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…

Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…