Publications de Iurii Timrov | EPFL Graph Search

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The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluate ...

The dynamical charge-density response of bulk bismuth has been studied within time-dependent density functional perturbation theory, explicitly accounting for spin-orbit coupling. The use of the Liouville-Lanczos approach allows us to calculate electron en ...

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

Oxides containing metals or metalloids from the p block of the periodic table (e.g., In, Sn, Sb, Pb, and Bi) are of technological interest as transparent conductors and light absorbers for solar-energy conversion due to the tunability of their electronic c ...

Magnetostriction results from the coupling between magnetic and elastic degrees of freedom. Though it is associated with a relatively small energy, we show that it plays an important role in determining the site of an implanted muon, so that the energetica ...

We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyro-lusite (beta-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V). The onsite U and intersite V Hubb ...

Correction for 'Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen' by Yihuang Xiong et al., Energy Environ. Sci., 2021, 14, 2335-2348; DOI: 10.1039/D0EE02984J. ...

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approxim ...

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model ...

The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum-the so-called wet lab. ...

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

Iurii Timrov

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Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Ternary Oxides of s - and p -Block Metals for Photocatalytic Solar-to-Hydrogen Conversion

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

Importance of intersite Hubbard interactions in beta-MnO2: A first-principles DFT plus U plus V study

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen (vol 14, pg 2335, 2021)

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials