Ivor Lončarić | Modelling and Theory of Materials

Ivor Lončarić

Wed, 21 Oct 2026 00:00:00 +0000

Ivor Lončarić is a theoretical condensed matter physicist.

His main scientific interest is the modelling of materials from first principles. He mainly relies on density functional theory and often combines it with machine learning. He worked on various classes of materials, including molecular crystals, catalytic processes on metal surfaces, properties and stability of hybrid halide perovskites, and others. To date, he has published over 60 scientific papers. He has led and participated in several scientific projects of the Croatian Science Foundation as well as projects funded by the European Union. So far, he has supervised three defended doctoral theses and seven master’s theses. He is the recipient of the State Award for Science (2020) and the Outstanding Award for the Best Doctoral Thesis in 2016/2017 of the University of the Basque Country.

Orbitol: Crystal Generation on Wyckoff Orbits

Wed, 21 Oct 2026 00:00:00 +0000

2026 Roadmap on Digitalising Materials Science

Fri, 24 Jul 2026 00:00:00 +0000

Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles

Fri, 03 Jul 2026 00:00:00 +0000

Journal research data policies in materials science

Mon, 08 Jun 2026 00:00:00 +0000

Fluctuation-driven multi-step charge density wave melting in monolayer TiSe₂

Wed, 22 Apr 2026 00:00:00 +0000

Crystalite: A Lightweight Transformer for Efficient Crystal Modeling

Thu, 02 Apr 2026 00:00:00 +0000

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs

Wed, 07 Jan 2026 00:00:00 +0000

Modulating magnetism in layered hybrid Halocuprates (II): The role of constituting ions

Mon, 01 Dec 2025 00:00:00 +0000

Photoinduced frustration modulation in $kappa$-type quantum spin liquid candidates

Wed, 08 Oct 2025 00:00:00 +0000

Illustrating Extreme Negative Linear Compressibility in Thermosalient Molecular Crystals

Mon, 22 Sep 2025 00:00:00 +0000

Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe2

Sun, 17 Aug 2025 00:00:00 +0000

Photoinduced dynamics of CO on Ru (0001): Understanding experiments by simulations with all degrees of freedom

Mon, 28 Jul 2025 00:00:00 +0000

Exploring elastic properties of molecular crystals with universal machine learning interatomic potentials

Sun, 01 Jun 2025 00:00:00 +0000

Tuning Electronic Properties of Nanoporous Graphene

Thu, 29 May 2025 00:00:00 +0000

Photoluminescence and Stability of 2D Ruddlesden--Popper Halide Perovskites

Mon, 19 May 2025 00:00:00 +0000

Electron-mediated anharmonicity and its role in the Raman spectrum of graphene

Tue, 29 Apr 2025 00:00:00 +0000

Elucidation of the suppression of photoinduced segregation in 2D mixed halide, A2PbI2Br2: Critical role of A2PbBr4 photostability

Fri, 18 Apr 2025 00:00:00 +0000

Increased resistance to photooxidation in Dion-Jacobson lead halide perovskites: Implication for perovskite device stability

Wed, 05 Mar 2025 00:00:00 +0000

Structural Evolution Leading to the Thermosalient Phase Transition of Oxitropium Bromide

Wed, 26 Feb 2025 00:00:00 +0000

The reversible electron transfer within stimuli-responsive hydrochromic supramolecular material containing pyridinium oxime and hexacyanoferrate (II) ions

Wed, 27 Nov 2024 00:00:00 +0000

Multidimensional Neural Network Interatomic Potentials for CO on NaCl (100)

Tue, 26 Nov 2024 00:00:00 +0000

Thermosalient phase transitions from machine learning interatomic potential

Mon, 07 Oct 2024 00:00:00 +0000

Base-pairing of uracil and 2, 6-diaminopurine: from cocrystals to photoreactivity

Wed, 08 May 2024 00:00:00 +0000

Global machine learning potentials for molecular crystals

Tue, 16 Apr 2024 00:00:00 +0000

Direct in situ measurement of polymorphic transition temperatures under thermo-mechanochemical conditions

Fri, 19 Jan 2024 00:00:00 +0000

Light-Induced Intramolecular Electron Transfer in a 1D [CuFe] Coordination Polymer Containing the [Fe (C2O4) 3] 3--Core

Thu, 12 Oct 2023 00:00:00 +0000

Femtosecond laser-induced desorption of hydrogen molecules from Ru (0001): A systematic study based on machine-learned potentials

Mon, 24 Jul 2023 00:00:00 +0000

A Neural Network to Decipher Organic Electrochemical Transistors’ Multivariate Responses for Cation Recognition

Thu, 18 May 2023 00:00:00 +0000

Crystal structure prediction of quasi-two-dimensional lead halide perovskites

Mon, 15 May 2023 00:00:00 +0000

Structure-Related Evolution of Magnetic Order in Anisidinium Tetrachlorocuprates (II)

Tue, 09 May 2023 00:00:00 +0000

Electron correlations rule the phonon-driven instability in single-layer TiSe 2

Wed, 07 Dec 2022 00:00:00 +0000

Sustainable solid form screening: mechanochemical control over nucleobase hydrogen-bonded organic framework polymorphism

Sat, 13 Aug 2022 00:00:00 +0000

Mixed halide ordering as a tool for the stabilization of Ruddlesden--Popper Structures

Thu, 05 May 2022 00:00:00 +0000

Absence of isotope effects in the photo-induced desorption of CO from saturated Pd (111) at high laser fluence

Sun, 20 Mar 2022 00:00:00 +0000

O2 on Ag (110): A puzzle for exchange-correlation functionals

Tue, 01 Feb 2022 00:00:00 +0000

Synthesis of murunskite single crystals: A bridge between cuprates and pnictides

Wed, 01 Sep 2021 00:00:00 +0000

Enhanced light emission performance of mixed cation perovskite films—The effect of solution stoichiometry on crystallization

Fri, 20 Aug 2021 00:00:00 +0000

Photoinduced desorption dynamics of CO from Pd (111): a neural network approach

Mon, 19 Jul 2021 00:00:00 +0000

Magnetoelectric Multiferroicity and Magnetic Anisotropy in Guanidinium Copper (II) Formate Crystal

Fri, 12 Feb 2021 00:00:00 +0000

Uncovering the Electron-Phonon Interplay and Dynamical Energy-Dissipation Mechanisms of Hot Carriers in Hybrid Lead Halide Perovskites

Wed, 27 Jan 2021 00:00:00 +0000

Tunable Fulleretic Sodalite MOFs: Highly Efficient and Controllable Entrapment of C60 Fullerene via Mechanochemistry

Fri, 11 Dec 2020 00:00:00 +0000

Structural, Electrical, and Magnetic Versatility of the Oxalate-Based [CuFe] Compounds Containing 2, 2′: 6′, 2 ″-Terpyridine: Anion-Directed Synthesis

Tue, 08 Dec 2020 00:00:00 +0000

Proximity-induced magnetization in graphene: Towards efficient spin gating

Fri, 13 Nov 2020 00:00:00 +0000

Mechanochemical Metathesis between AgNO3 and NaX (X= Cl, Br, I) and Ag2XNO3 Double-Salt Formation

Mon, 03 Aug 2020 00:00:00 +0000

Phase control for quasi-2D blue emitters by spacer cation engineering

Thu, 07 May 2020 00:00:00 +0000

Engineering Cu/TiO2@ N-Doped C Interfaces Derived from an Atom-Precise Heterometallic CuII4TiIV5 Cluster for Efficient Photocatalytic Hydrogen Evolution

Fri, 10 Apr 2020 00:00:00 +0000

Se intercalation between PtSe 2 and Pt surface in synthesis of PtSe 2 by direct selenization of Pt surface

Sat, 22 Feb 2020 00:00:00 +0000

Vibrational response and motion of carbon monoxide on Cu (100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction

Thu, 26 Dec 2019 00:00:00 +0000

Mixed Spacer Cation Stabilization of Blue-Emitting n= 2 Ruddlesden--Popper Organic--Inorganic Halide Perovskite Films

Sun, 15 Dec 2019 00:00:00 +0000

Controlling the Polymorphism and Topology Transformation in Porphyrinic Zirconium Metal--Organic Frameworks via Mechanochemistry

Wed, 20 Nov 2019 00:00:00 +0000

Strong acoustic plasmons in chemically doped graphene induced by a nearby metal surface

Mon, 04 Nov 2019 00:00:00 +0000

The non-ideal organic electrochemical transistors impedance

Thu, 01 Aug 2019 00:00:00 +0000

Direct Assembly and Metal-Ion Binding Properties of Oxytocin Monolayer on Gold Surfaces

Tue, 30 Jul 2019 00:00:00 +0000

Ladder-like [CrCu] coordination polymers containing unique bridging modes of [Cr (C 2 O 4) 3] 3- and Cr 2 O 7 2-

Mon, 29 Apr 2019 00:00:00 +0000

CO Stretch Vibration Lives Long on Au (111)

Tue, 19 Feb 2019 00:00:00 +0000

Mechanochemical carbon-carbon bond formation that proceeds via a cocrystal intermediate

Fri, 30 Nov 2018 00:00:00 +0000

Strong two-dimensional plasmon in Li-intercalated hexagonal boron-nitride film with low damping

Wed, 19 Sep 2018 00:00:00 +0000

Experimental and Theoretical Study of Selectivity in Mechanochemical Cocrystallization of Nicotinamide with Anthranilic and Salicylic Acid

Tue, 27 Feb 2018 00:00:00 +0000

From a square core to square opening: structural diversity and magnetic properties of the oxo-bridged [Cr III Nb V] complexes

Tue, 06 Feb 2018 00:00:00 +0000

Imaging of optically active defects with nanometer resolution

Fri, 02 Feb 2018 00:00:00 +0000

Strong anisotropic interaction controls unusual sticking and scattering of CO at Ru (0001)

Mon, 06 Nov 2017 00:00:00 +0000

Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag (111) as a case study

Mon, 28 Aug 2017 00:00:00 +0000

Reversible Thermosalient Effect of N′-2-Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon

Thu, 13 Jul 2017 00:00:00 +0000

Femtosecond-laser induced dynamics of CO on Ru (0001): Deep insights from a hot-electron friction model including surface motion

Wed, 26 Oct 2016 00:00:00 +0000

Molecular dynamics simulation of O 2 adsorption on Ag (110) from first principles electronic structure calculations

Mon, 12 Sep 2016 00:00:00 +0000

Femtosecond laser pulse induced desorption: A molecular dynamics simulation

Thu, 01 Sep 2016 00:00:00 +0000

Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag (110)

Tue, 05 Jan 2016 00:00:00 +0000

Dissociative dynamics of O 2 on Ag (110)

Thu, 01 Jan 2015 00:00:00 +0000

Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag (111)

Mon, 18 Aug 2014 00:00:00 +0000

Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W 0-BSE approach applied to benzene on graphene and metallic substrates

Tue, 31 Dec 2013 00:00:00 +0000