- Structural discontinuity in the hexagonal RTAl compounds: Experiments and density-functional theory calculations2008 | Faculty of Mathematics and Physics
- Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding2023 | Faculty of Mathematics and Physics
- Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study2008 | Faculty of Mathematics and Physics
- Local atomic arrangement in LaCuAl3 and LaAuAl3 by NMR and density functional theory2019 | Faculty of Mathematics and Physics
- Time-dependent density functional theory with Skyrme forces: Description of giant resonances in deformned nuclei2008 | Faculty of Mathematics and Physics
- Spectral permittivity tensor and density functional theory calculations on the Hensler compound Co2FeAl0.5Si0.52021 | Faculty of Mathematics and Physics
- Gallium preference for the occupation of tetrahedral sites in Lu-3(Al5-xGax)O-12 multicomponent garnet scintillators according to solid-state nuclear magnetic resonance and density functional theory calculations2019 | Faculty of Mathematics and Physics
- Density functional theory of crystal field in dioxides1996 | Faculty of Mathematics and Physics
- Tuning of the gold work function by carborane films studied using density functional theoryPublication without faculty affiliation
- The Prediction of Raman Spectra by Density Functional Theory: Preliminary Findings1995 | Publication without faculty affiliation
- The potential of dispersion-corrected density functional theory calculations for distinguishing between salts and cocrystals2022 | Faculty of Mathematics and Physics
- Electronic structure of Si(110)-(16 x 2) studied by scanning tunneling spectroscopy and density functional theory2011 | Faculty of Mathematics and Physics
- Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theoryPublication without faculty affiliation
- New detail insight into Halloysite structure: Mechanism behind nanotubular morphology described by density functional theory and molecular dynamics supported by experiments2023 | Faculty of Mathematics and Physics
- Covalent versus localized nature of 4 f electrons in ceria: Resonant angle-resolved photoemission spectroscopy and density functional theory2017 | Faculty of Mathematics and Physics
- Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations2013 | Faculty of Mathematics and Physics
- Selfineraction corrected density functional theory for 4f and 5f systems: atoms, ions and intermetallic compounds1998 | Faculty of Mathematics and Physics
- Protonation Effect of Tyrosine in a Segment of the SRF Transcription Factor: A Combined Optical Spectroscopy, Molecular Dynamics, and Density Functional Theory Calculation Study2013 | Faculty of Mathematics and Physics
- GW Approximation for ab-initio Calculation of Molecular Transport2020 | Faculty of Mathematics and Physics
- Structural and electronic properties of YPd5Al22012 | Faculty of Mathematics and Physics
- Controlling the Adsorption Enthalpy of CO2 in Zeolites by Framework Topology and Composition2012 | Faculty of Science
- Pyrazinyl and pyridinyl bis-azomethines formation: an experimental and computational study2023 | Faculty of Science
- Electronic structure and bonding of small Pd clusters on stoichiometric and reduced SnO2(110) surfaces2014 | Faculty of Mathematics and Physics
- Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study2011 | Faculty of Mathematics and Physics
- Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study2011 | Faculty of Mathematics and Physics
- In situ investigations of laser and thermally modified As2S3 nanolayers: Synchrotron radiation photoelectron spectroscopy and density functional theory calculations2015 | Faculty of Mathematics and Physics
- Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso-schizozygane alkaloids isoschizogaline and isoschizogamine2008 | Faculty of Science
- Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting2020 | Faculty of Science
- Strain control of the electronic structures, magnetic states, and magnetic anisotropy of Fe doped single-layer MoS22015 | Faculty of Science
- Charge transfer interaction and nonlinear optical properties of barium chloride and thiourea complexes: a vibrational spectroscopic study2011 | Faculty of Science