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First-principles study of electronic and optical properties of small edge-functionalized penta-graphene quantum dots

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Higher-order topological and nodal superconducting transition-metal sulfides MS (M=Nb and Ta)

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First-Principles Calculation of Charge Transfer at the Silicon–Organic Interface

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Phonon limited anisotropic quantum transport in phosphorene field effect transistors

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Real spin and pseudospin topologies in the noncentrosymmetric topological nodal-line semimetal CaAgAs

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Effect of spin fluctuations on superconductivity in V and Nb: A first-principles study

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Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles

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Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study

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Single-channel or multichannel thermal transport: Effect of higher-order anharmonic corrections on the predicted phonon thermal transport properties of semiconductors

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Impact of the Atomic Structure at the BiVO4/TiO2 Interface on the Electronic Properties and Performance of BiVO4/TiO2 Photoanodes

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Effect of strain and many-body corrections on the band inversions and topology of bismuth

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New insights into intrinsic point defects of delafossite CuAlO 2 as optoelectronic materials

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Disentangling photoexcitation and photoluminescence processes in defective MgO

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Electronic Structure of Low‐Dimensional Inorganic/Organic Interfaces: Hybrid Density Functional Theory, G0W0, and Electrostatic Models

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Nonlinear Photoluminescence in Gold Thin Films

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Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2

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Tailoring Graphene Functionalization with Organic Residues for Selective Sensing of Nitrogenated Compounds: Structure and Transport Properties via QM Simulations

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Hydrogenation-induced superconductivity in monolayer

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Halide perovskites from first principles: from fundamental optoelectronic properties to the impact of structural and chemical heterogeneity

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Ambient-pressure superconductivity above 100 K in hole-doped carbon clathrates with superior hardness

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Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function

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Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

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A Non-Natural Wurtzite Polymorph of HgSe: A Potential 3D Topological Insulator

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Via resistance and reliability trends in copper interconnects with ultra-scaled barrier layers

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Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets

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Investigating the naturally occurring forms of TiO 2 on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study

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Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

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Observation of large in-plane anisotropic transport in van derWaals semiconductor Nb2SiTe4 *

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Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems

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Intrinsic electron transport in monolayer MoSi2N4 and WSi2N4

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Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory

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Experimental and Computational Aspects of Electrochemical Reflection Anisotropy Spectroscopy: A Review

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Multifunctional 2D CuSe monolayer nanodevice

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Pd-P antibonding interactions in APd2P2 ( A=Ca and Sr) superconductors

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First-principles modeling of the infrared spectrum of antigorite

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Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

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The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

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Critical-point model dielectric function analysis of WO3 thin films deposited by atomic layer deposition techniques

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A first principles study of p-type doping in two dimensional GaN

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Edge Modes of MoS2 via Indirect Double Resonant Raman Spectroscopy

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First-principles study of the superconductivity of MoB2 under low pressure and its evolution under high pressure

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Ion solvation free energy calculations based on first-principles molecular dynamics thermodynamic integration

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Lithiation Induced Phases in 1T′-MoTe2 Nanoflakes

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Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model

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Comparative analysis of thermoelectric properties in bulk 2H and monolayer MoS2: a first-principles study at high temperatures

Kumar, R., & Muralidharan, B. (2024) · Physica Scripta · doi:10.1088/1402-4896/ad80e8 · Cited by 12

Competition between superconductivity and ferromagnetism in 2D Janus MXH (M = Ti, Zr, Hf, X = S, Se, Te) monolayer

Seeyangnok, J., Pinsook, U., & Ackland, G. J. (2025) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2025.180900 · Cited by 12

Fundamental properties and phase stability of B1 and B2 phases of MgO over a wide range of pressures and temperatures: A first-principles study

Abu‐Farsakh, H., Al-Qasir, I. I., & Qteish, A. (2018) · Computational Materials Science · doi:10.1016/j.commatsci.2018.07.035 · Cited by 12

Calculation of Berry curvature using non-orthogonal atomic orbitals

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Point Defects in Two-Dimensional Indium Selenide as Tunable Single-Photon Sources

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First principle calculation of electronic, optical and magnetic properties of Zn1−xFexSe compound

Ismayilova, N. A., & Abbasov, I. I. (2021) · International Journal of Modern Physics B · doi:10.1142/s0217979221502787 · Cited by 12

Dealloying layered PdBi 2 nanoflakes to palladium hydride leads to enhanced electrocatalytic N 2 reduction

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Mesoscopic finite-size effects of unconventional electron transport in PdCoO2

Varnavides, G., Wang, Y., Moll, P. J. W., Anikeeva, P., & Narang, P. (2022) · Physical Review Materials · doi:10.1103/physrevmaterials.6.045002 · Cited by 12

Superconducting properties in doped 2M-WS 2 from first principles

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The interfacial structure of InP(100) in contact with HCl and H 2 SO 4 studied by reflection anisotropy spectroscopy

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Optical signature for distinguishing between Mott-Hubbard, intermediate, and charge-transfer insulators

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Ultralight Angstrom-Scale Optimal Optical Reflectors

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Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

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Defect and Doping Properties of Two-Dimensional PdSe 2

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Study on CoAl intermetallic compound films for advanced interconnect applications: Experimental and DFT investigations

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Carrier Transport in Cubic Boron Nitride: First-Principles and Semiempirical Models

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Light-induced shift current vortex crystals in moiré heterobilayers

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Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals

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Quantum Dots in Transition Metal Dichalcogenides Induced by Atomic-Scale Deformations

Krumland, J., Velja, S., & Cocchi, C. (2024) · ACS Photonics · doi:10.1021/acsphotonics.3c01470 · Cited by 11

Giant asymmetric proximity-induced spin–orbit coupling in twisted graphene/SnTe heterostructure

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Superconductivity in monolayer Janus titanium-sulfur hydride (TiSH) at ambient pressure

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Revisiting the thermoelectric transport of monolayer In P 3 with full ab initio calculations

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Efficient anisotropic Migdal-Eliashberg calculations with an intermediate representation basis and Wannier interpolation

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Topography control and component design strategies to enhance electrochemical performance of O3-Type cathode materials for Sodium-ion batteries

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Quantum-enhanced electric field mapping within semiconductor devices

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Clay Chemistry of the Thacker Pass Deposit, Nevada: Implications for the Formation of High-Grade Volcano-Sedimentary Lithium Resources

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Sign switching of dimer correlations in SrCu2(BO3)2 under hydrostatic pressure

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Rh2P Activity at a Fraction of the Cost? Co2–xRhxP Nanoparticles as Electrocatalysts for the Hydrogen Evolution Reaction in Acidic Media

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