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We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…
The formation of heterogeneous lanthanide-ion clusters in CaF$_2$ was investigated experimentally and computationally. CaF$_2$ nanoparticles co-doped with 20~mol\% Yb$^{3+}$ and 2~mol\% Ln$^{3+}$ (Ln$^{3+}$ = Ce$^{3+}$, Pr$^{3+}$,…
Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
Materials based on a crown ether complex together with magnetic ions, especially Cu(II), can be used to synthesize new low dimesional quantum spin systems. We have prepared the new crown ether complex…
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…
Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the…
UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of…
The size-dependent structures and optical properties of CdSeS nanoclusters in water medium are investigated. The stability of different size-dependent Cd$_n$Se$_m$S$_p$ nanoclusters (up to n=6) is studied using density functional…
The structure of thiolate-protected gold cluster Au38(SR)24 has not been determined experimentally and the best available signature is its measured optical spectrum. Using this signature and energetic stability as criteria and SCH3 for SR,…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…