I. Timrov

发表

Advanced capabilities for materials modelling with Quantum ESPRESSO

Stefano de Gironcoli, R. Distasio, R. Car, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

R. Gebauer, I. Timrov, N. Vast, 2013, 1305.6233.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Carlo Cavazzoni, Guido Fratesi, Stefano de Gironcoli, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Magnon-phonon interactions open a gap at the Dirac point in the spin-wave spectra of CrI3 2D magnets

P. Delugas, T. Gorni, I. Timrov, 2021 .

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

Sebastiaan P. Huber, G. Pizzi, N. Marzari, 2021, Journal of Chemical Education.

Electronic structure and magnetism of pristine and Fe-doped α -MnO 2 from density-functional theory with extended Hubbard functionals

I. Timrov, A. Kashyap, R. Mahajan, 2022 .

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped α-MnO2

I. Timrov, A. Kashyap, R. Mahajan, 2022, The Journal of Physical Chemistry C.

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

N. Marzari, M. Cococcioni, I. Timrov, 2022, Comput. Phys. Commun..

Virtual teaching laboratories – hands-on at a distance

Sebastiaan P. Huber, G. Pizzi, S. Poncé, 2021 .

Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals

N. Marzari, M. Cococcioni, I. Timrov, 2022, PRX Energy.

Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuth

I. Timrov, N. Vast, L. Perfetti, 2013, 1802.00275.

Hybridization driving distortions and multiferroicity in rare-earth nickelates

N. Marzari, I. Timrov, Michele Kotiuga, 2022, Physical Review Research.

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

N. Marzari, I. Timrov, Michele Kotiuga, 2023, Physical Chemistry Chemical Physics.

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen

James L. Young, Jared S. Mondschein, Catherine K. Badding, 2021, Energy & Environmental Science.

Quantum ESPRESSO toward the exascale.

Carlo Cavazzoni, Paolo Giannozzi, Stefano de Gironcoli, 2020, The Journal of chemical physics.

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Nicole E. Kirchner-Hall, I. Timrov, I. Dabo, 2021, Applied Sciences.

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

N. Marzari, M. Cococcioni, I. Timrov, 2020, 2011.03271.

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

P. Agrawal, N. Marzari, M. Calandra, 2020, Physical Review Research.

Hubbard parameters from density-functional perturbation theory

N. Marzari, M. Cococcioni, I. Timrov, 2018, Physical Review B.

Ab initio study of plasmons and electron-phonon coupling in bismuth: from free-carrier absorption towards a new method for electron energy-loss spectroscopy

I. Timrov, 2013 .

Coherent phonon coupling to individual Bloch states in photoexcited bismuth.

I. Timrov, N. Vast, A. Taleb-Ibrahimi, 2011, Physical review letters.

Thermalization of photoexcited carriers in bismuth investigated by time-resolved terahertz spectroscopy and ab initio calculations

I. Timrov, N. Vast, L. Perfetti, 2012 .

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

A. Dal Corso, I. Timrov, N. Vast, 2020, Physical Review B.

turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

P. Delugas, T. Gorni, I. Timrov, 2022, Comput. Phys. Commun..

Spin dynamics from time-dependent density functional perturbation theory

T. Gorni, I. Timrov, S. Baroni, 2018, The European Physical Journal B.

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

N. Marzari, I. Timrov, Michele Kotiuga, 2023, Physical chemistry chemical physics : PCCP.

Importance of intersite Hubbard interactions in β−MnO2 : A first-principles DFT+U+V study

N. Marzari, I. Timrov, A. Kashyap, 2021, Physical Review Materials.

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

N. Marzari, M. Cococcioni, I. Timrov, 2020, Physical Review B.

Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3

N. Marzari, M. Cococcioni, I. Timrov, 2020 .

Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO3

N. Marzari, M. Cococcioni, I. Timrov, 2018, Physical Review B.

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

S. Leone, I. Timrov, P. Kraus, 2021, Physical Review Research.

turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

Ralph Gebauer, Stefano Baroni, Iurii Timrov, 2015, Comput. Phys. Commun..

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Stefano de Gironcoli, N. Marzari, M. Cococcioni, 2019, Physical Review B.

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems.

N. Marzari, M. Cococcioni, A. Floris, 2021, Physical review letters.

Virtual computational chemistry teaching laboratories – hands-on at a distance

Sebastiaan P. Huber, G. Pizzi, N. Marzari, 2021, Journal of Chemical Education.

Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution.

I. Timrov, S. Baroni, A. Calzolari, 2015, The journal of physical chemistry. A.

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution.

Arrigo Calzolari, Stefano Baroni, Iurii Timrov, 2016, Journal of chemical theory and computation.

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

R. Gebauer, T. Gorni, I. Timrov, 2017 .

Erratum: Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory [Phys. Rev. B 88, 064301 (2013)]

R. Gebauer, I. Timrov, N. Vast, 2015 .

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

Nicola Marzari, Oliviero Andreussi, Stefano Baroni, 2015, The Journal of chemical physics.

Ternary oxides of $\textit{s}$- and $\textit{p}$-block metals for photocatalytic solar-to-hydrogen conversion

Nicole E. Kirchner-Hall, Mohammed M. Khan, H. Abruña, 2023, 2303.03332.

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

M. Gibertini, N. Marzari, I. Timrov, 2023, Physical Review Materials.

Magnetostriction-driven muon localisation in an antiferromagnetic oxide

S. Blundell, G. Pizzi, N. Marzari, 2023, 2305.12237.

Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO$_3$

N. Marzari, M. Cococcioni, I. Timrov, 2020, 2001.06540.

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

I. Timrov, Michele Kotiuga, Lorenzo Bastonero, 2023, Physical Review B.

turboMagnon - A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

P. Delugas, T. Gorni, I. Timrov, 2022, Comput. Phys. Commun..

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

P. Delugas, T. Gorni, I. Timrov, 2021, Physical Review B.

First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet

P. Delugas, T. Gorni, I. Timrov, 2022, Physical Review B.

Thermalization of photoexcited carriers in bismuth investigated by time-resolved terahertz spectroscopy and ab initio calculations

I. Timrov, N. Vast, L. Perfetti, 2012 .

Ternary Oxides of s - and p -Block Metals for Photocatalyt

Nicole E. Kirchner-Hall, I. Timrov, I. Dabo, 2024, PRX Energy.

Ternary oxides of $\textit{s}$- and $\textit{p}$-block metals for photocatalytic solar-to-hydrogen conversion

Nicole E. Kirchner-Hall, Mohammed M. Khan, H. Abruña, 2023, 2303.03332.

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen

Todd G. Deutsch, Héctor D. Abruña, Venkatraman Gopalan, 2021, Energy & Environmental Science.