Daniel Hollas

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Petr SlavíčekProfessor of Physical Chemistry, University of Chemistry and Technology, PragueE-mail confirmado em vscht.cz
Basile F. E. CurchodSchool of Chemistry, University of BristolE-mail confirmado em bristol.ac.uk
Michal OtyepkaCATRIN, Palacký University; IT4Innovations, VŠB Technical University of OstravaE-mail confirmado em upol.cz
Antonio PrljRuđer Bošković InstituteE-mail confirmado em irb.hr
Bernd WinterFritz-Haber-Institut der Max-Planck-GesellschaftE-mail confirmado em fhi-berlin.mpg.de
Robert SeidelHelmholtz-Zentrum BerlinE-mail confirmado em helmholtz-berlin.de
Stephan ThürmerKyoto UniversityE-mail confirmado em kuchem.kyoto-u.ac.jp
Isaak UngerUppsala UniversityE-mail confirmado em physics.uu.se
Vojtech MlynskyInstitute of Biophysics of the Czech Academy of Sciences, Brno, Czech RepublicE-mail confirmado em ibp.cz
Edward G. HohensteinQC Ware CorporationE-mail confirmado em qcware.com
Todd J MartinezStanford UniversityE-mail confirmado em stanford.edu
Jiri SuchanStony Brook UniversityE-mail confirmado em stonybrook.edu
Clara-Magdalena SaakUniversity of ViennaE-mail confirmado em univie.ac.at
Uwe HergenhahnFritz-Haber-Institut der Max-Planck-Gesellschaft, Dept. MPE-mail confirmado em arcor.de
Olle BjörneholmDept. of Physics and Astronomy, Uppsala University, SwedenE-mail confirmado em fysik.uu.se
Jan HeydaUniversity of Chemistry and Technology, PragueE-mail confirmado em vscht.cz
Kun-Han LinAssistant Professor at National Tsing Hua UniversityE-mail confirmado em mx.nthu.edu.tw
Tran ThierryPhD student in Chemistry, University College LondonE-mail confirmado em ucl.ac.uk
Darya ShchepanovskaUniversity of BristolE-mail confirmado em bristol.ac.uk
david glowackiInvestigador Dinstinguido, CiTIUSE-mail confirmado em usc.es

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Daniel Hollas

Post-doctoral Research Associate, Bristol University

E-mail confirmado em bristol.ac.uk - Página inicial

ab initio molecular dynamics non-adiabatic dynamics excited states nuclear quantum effects


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Performance of molecular mechanics force fields for RNA simulations: stability of UUCG and GNRA hairpins P Banás, D Hollas, M Zgarbová, P Jurecka, M Orozco, TE Cheatham III, ... Journal of Chemical Theory and Computation 6 (12), 3836-3849, 2010	401	2010
Extensive Molecular Dynamics Simulations Showing That Canonical G8 and Protonated A38H⁺ Forms Are Most Consistent with Crystal Structures of Hairpin … V Mlýnský, P Banáš, D Hollas, K Réblová, NG Walter, J Šponer, ... The journal of physical chemistry B 114 (19), 6642-6652, 2010	97	2010
Nonadiabatic ab initio molecular dynamics with the floating occupation molecular orbital-complete active space configuration interaction method D Hollas, L Sistik, EG Hohenstein, TJ Martínez, P Slavicek Journal of chemical theory and computation 14 (1), 339-350, 2018	71	2018
Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations O Svoboda, D Hollas, M Ončák, P Slavíček Physical Chemistry Chemical Physics 15 (27), 11531-11542, 2013	70	2013
On the importance of initial conditions for excited-state dynamics J Suchan, D Hollas, BFE Curchod, P Slavíček Faraday discussions 212, 307-330, 2018	56	2018
Competition between proton transfer and intermolecular Coulombic decay in water C Richter, D Hollas, CM Saak, M Förstel, T Miteva, M Mucke, ... Nature Communications 9 (1), 4988, 2018	53	2018
Two tryptophans are better than one in accelerating electron flow through a protein K Takematsu, HR Williamson, P Nikolovski, JT Kaiser, Y Sheng, ... ACS central science 5 (1), 192-200, 2019	47	2019
UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory Š Sršeň, D Hollas, P Slavíček Physical Chemistry Chemical Physics 20 (9), 6421-6430, 2018	36	2018
Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB T Tran, A Prlj, KH Lin, D Hollas, C Corminboeuf Physical Chemistry Chemical Physics 21 (18), 9026-9035, 2019	34	2019
Modeling liquid photoemission spectra: Path-integral molecular dynamics combined with tuned range-separated hybrid functionals D Hollas, E Muchova, P Slavicek Journal of chemical theory and computation 12 (10), 5009-5017, 2016	32	2016
Control of X-ray induced electron and nuclear dynamics in ammonia and glycine aqueous solution via hydrogen bonding I Unger, D Hollas, R Seidel, S Thürmer, EF Aziz, P Slavicek, B Winter The Journal of Physical Chemistry B 119 (33), 10750-10759, 2015	32	2015
On the performance of optimally tuned range-separated hybrid functionals for x-ray absorption modeling P Cabral do Couto, D Hollas, P Slavicek Journal of chemical theory and computation 11 (7), 3234-3244, 2015	30	2015
Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds A Prlj, E Marsili, L Hutton, D Hollas, D Shchepanovska, DR Glowacki, ... ACS Earth and Space Chemistry 6 (1), 207-217, 2021	27	2021
Clustering and Photochemistry of Freon CF₂Cl₂ on Argon and Ice Nanoparticles V Poterya, J Kočišek, J Lengyel, P Svrčková, A Pysanenko, D Hollas, ... The Journal of Physical Chemistry A 118 (26), 4740-4749, 2014	24	2014
Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry R Fabregat, A Fabrizio, B Meyer, D Hollas, C Corminboeuf Journal of chemical theory and computation 16 (5), 3084-3094, 2020	19	2020
Aqueous solution chemistry of ammonium cation in the auger time window D Hollas, MN Pohl, R Seidel, EF Aziz, P Slavíček, B Winter Scientific Reports 7 (1), 756, 2017	19	2017
ABIN: Ab initio Molecular Dynamics program D Hollas, O Svoboda, M Ončák, P Slavíček https://github.com/PHOTOX/ABIN, 0	18*
Fragmentation of HCl–water clusters upon ionization: Non-adiabatic ab initio dynamics study D Hollas, O Svoboda, P Slavíček Chemical Physics Letters 622, 80-85, 2015	17	2015
Kvantová chemie: První čtení P Slavíček, E Muchová, D Hollas, V Svoboda, O Svoboda Vysoká škola chemicko-technologická v Praze, 2019	16*	2019
Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats K Drużbicki, M Krzystyniak, D Hollas, V Kapil, P Slavíček, G Romanelli, ... Journal of physics: conference series 1055, 012003, 2018	16	2018

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