| Unraveling the mechanisms of nonradiative deactivation in model peptides following photoexcitation of a phenylalanine residue M Mališ, Y Loquais, E Gloaguen, HS Biswal, F Piuzzi, B Tardivel, ... Journal of the American Chemical Society 134 (50), 20340-20351, 2012 | 78 | 2012 |
| Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study M Sapunar, A Ponzi, S Chaiwongwattana, M Mališ, A Prlj, P Decleva, ... Physical Chemistry Chemical Physics 17 (29), 19012-19020, 2015 | 48 | 2015 |
| Desmotropy, Polymorphism, and Solid‐State Proton Transfer: Four Solid Forms of an Aromatic o‐Hydroxy Schiff Base M Rubčić, K Užarević, I Halasz, N Bregović, M Mališ, I Đilović, Z Kokan, ... Chemistry–A European Journal 18 (18), 5620-5631, 2012 | 48 | 2012 |
| Mechanisms of photostability in kynurenines: a joint electronic-structure and dynamics study D Tuna, N Došlić, M Malis, AL Sobolewski, W Domcke The Journal of Physical Chemistry B 119 (6), 2112-2124, 2015 | 38 | 2015 |
| Very efficient generation of quinone methides through excited state intramolecular proton transfer to a carbon atom N Basarić, N Došlić, J Ivković, YH Wang, M Mališ, P Wan Chemistry–A European Journal 18 (34), 10617-10623, 2012 | 37 | 2012 |
| Photoinduced dynamics of formic acid monomers and dimers: The role of the double hydrogen bond J Novak, M Malis, A Prlj, I Ljubic, O Kühn, N Došlić The Journal of Physical Chemistry A 116 (46), 11467-11475, 2012 | 31 | 2012 |
| Non-radiative relaxation of UV photoexcited phenylalanine residues: Probing the role of conical intersections by chemical substitution M Mališ, Y Loquais, E Gloaguen, C Jouvet, V Brenner, M Mons, I Ljubić, ... Physical Chemistry Chemical Physics 16 (6), 2285-2288, 2014 | 27 | 2014 |
| Trajectory surface hopping nonadiabatic molecular dynamics with Kohn–Sham ΔSCF for condensed-phase systems M Malis, S Luber Journal of Chemical Theory and Computation 16 (7), 4071-4086, 2020 | 24 | 2020 |
| Calculating cd spectra of flexible peptides: An assessment of td-dft functionals Z Brkljaca, M Mališ, DM Smith, AS Smith Journal of chemical theory and computation 10 (8), 3270-3279, 2014 | 20 | 2014 |
| The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase E Vandaele, M Mališ, S Luber The Journal of Chemical Physics 156 (13), 2022 | 17 | 2022 |
| Fluxionality of Hydrogen Ligands in Fe(H)2(H2)(PEtPh2)3 N Došlić, V Gomzi, M Malis, I Matanovic, J Eckert Inorganic chemistry 50 (21), 10740-10747, 2011 | 17 | 2011 |
| Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents M Mališ, J Novak, G Zgrablić, F Parmigiani, N Došlić Physical Chemistry Chemical Physics 19 (38), 25970-25978, 2017 | 13 | 2017 |
| The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF E Vandaele, M Mališ, S Luber Physical Chemistry Chemical Physics 24 (9), 5669-5679, 2022 | 11 | 2022 |
| ΔSCF with subsystem density embedding for efficient nonadiabatic molecular dynamics in condensed-phase systems M Malis, S Luber Journal of Chemical Theory and Computation 17 (3), 1653-1661, 2021 | 11 | 2021 |
| Nonradiative relaxation mechanisms of UV excited phenylalanine residues: a comparative computational study M Mališ, N Došlić Molecules 22 (3), 493, 2017 | 11 | 2017 |
| A computational study of electronic and spectroscopic properties of formic acid dimer isotopologues M Mališ, I Matanovic, N Doslic The Journal of Physical Chemistry A 113 (20), 6034-6040, 2009 | 11 | 2009 |
| Quantum mechanical study of secondary structure formation in protected dipeptides A Šarić, T Hrenar, M Mališ, N Došlić Physical Chemistry Chemical Physics 12 (18), 4678-4685, 2010 | 9 | 2010 |
| Spin–orbit couplings for nonadiabatic molecular dynamics at the ΔSCF level M Malis, E Vandaele, S Luber Journal of Chemical Theory and Computation 18 (7), 4082-4094, 2022 | 7 | 2022 |
| Local control theory for superconducting qubits M Mališ, PK Barkoutsos, M Ganzhorn, S Filipp, DJ Egger, S Bonella, ... Physical Review A 99 (5), 052316, 2019 | 7 | 2019 |
| A Local Diabatisation Method for Two-State Adiabatic Conical Intersections E Vandaele, M Mališ, S Luber Journal of Chemical Theory and Computation 20 (2), 856-872, 2024 | 2 | 2024 |
Ivan LjubicRudjer Boskovic InstituteVerified email at irb.hr
