| Year |
Citation |
Score |
| 2024 |
Janoš J, Figueira Nunes JP, Hollas D, Slavíček P, Curchod BFE. Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals-A trajectory surface hopping and XMS-CASPT2 perspective. The Journal of Chemical Physics. 160. PMID 38591685 DOI: 10.1063/5.0203105 |
0.338 |
|
| 2023 |
Prlj A, Hollas D, Curchod BFE. Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables. The Journal of Physical Chemistry. A. PMID 37556330 DOI: 10.1021/acs.jpca.3c02333 |
0.75 |
|
| 2022 |
Lassmann Y, Hollas D, Curchod BFE. Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters. 13: 12011-12018. PMID 36541684 DOI: 10.1021/acs.jpclett.2c03295 |
0.671 |
|
| 2021 |
Prlj A, Marsili E, Hutton L, Hollas D, Shchepanovska D, Glowacki DR, Slavíček P, Curchod BFE. Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds. Acs Earth & Space Chemistry. 6: 207-217. PMID 35087992 DOI: 10.1021/acsearthspacechem.1c00355 |
0.345 |
|
| 2020 |
Fabregat R, Fabrizio A, Meyer B, Hollas D, Corminboeuf C. Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry. Journal of Chemical Theory and Computation. PMID 32212720 DOI: 10.1021/Acs.Jctc.0C00100 |
0.546 |
|
| 2019 |
Tran T, Prlj A, Lin KH, Hollas D, Corminboeuf C. Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB. Physical Chemistry Chemical Physics : Pccp. PMID 30869714 DOI: 10.1039/C9Cp00691E |
0.733 |
|
| 2018 |
Suchan J, Hollas D, Curchod BFE, Slavíček P. On the importance of initial conditions for excited-state dynamics. Faraday Discussions. 212: 307-330. PMID 30259011 DOI: 10.1039/C8Fd00088C |
0.378 |
|
| 2017 |
Hollas D, Šištík L, Hohenstein EG, Martínez TJ, Slavicek P. Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI method. Journal of Chemical Theory and Computation. PMID 29207238 DOI: 10.1021/Acs.Jctc.7B00958 |
0.543 |
|
| 2016 |
Hollas D, Muchová E, Slavíček P. Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. PMID 27654577 DOI: 10.1021/Acs.Jctc.6B00630 |
0.329 |
|
| 2013 |
Svoboda O, Hollas D, Ončák M, Slavíček P. Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 15: 11531-42. PMID 23748912 DOI: 10.1039/C3Cp51440D |
0.31 |
|
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