List of works - Šimon Budzák

Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules

scientific article published on 15 November 2017

Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution

scientific article published on 20 February 2017

Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions

scientific article published on 24 July 2017

Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes.

scientific article published on July 2015

Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes

scientific article published on 05 March 2015

Efficient Light-Induced pKa Modulation Coupled to Base-Catalyzed Photochromism

scientific article published on 7 March 2018

Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne

article

Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study

Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

scientific article published on 16 December 2016

Full cLR-PCM calculations of the solvatochromic effects on emission energies

Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe

On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2'-Hydroxybenzofuran)benzazole (HBBX) Dyes.

scientific article

Optical properties of V-shaped bis-coumarins: Ab initio insights

Solvatochromic Shifts in UV–Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide

scientific article published on 25 March 2016

Synthesis and Photophysical Properties of Novel Donor-Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives.

scientific article published on 3 June 2016

Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions.

scientific article published on 10 June 2014

Tuning ESIPT fluorophores into dual emitters

Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model