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Search for publications relevant for "molecular calculations"
molecular calculations
Publication
Class
Person
Publication
Programmes
publication
A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential
2014 |
Faculty of Mathematics and Physics
publication
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
2013 |
Faculty of Science
publication
Site- and energy-selective slow-electron production through intermolecular Coulombic decay
2014 |
Faculty of Mathematics and Physics
publication
The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes
2014 |
Faculty of Mathematics and Physics
publication
Interatomic Coulombic Decay Mediated by Ultrafast Superexchange Energy Transfer
2017 |
Faculty of Mathematics and Physics
publication
Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer
2014 |
Faculty of Mathematics and Physics
publication
Effects of the halogenido ligands on the Kumada-coupling catalytic activity of [Ni{tBuN(PPh2)2-κ2P}X2], X = Cl, Br, I, complexes
2022 |
Faculty of Science, Central Library of Charles University
publication
In situ investigations of laser and thermally modified As2S3 nanolayers: Synchrotron radiation photoelectron spectroscopy and density functional theory calculations
2015 |
Faculty of Mathematics and Physics
publication
Heavier pnictinidene gold(I) complexes
2018 |
Faculty of Science, Central Library of Charles University
publication
Impact of long-range van der Waals forces on chiral recognition in a Cinchona alkaloid chiral selector system
2013 |
Faculty of Science
publication
Interstrand Charge Transport within Metallo-DNA: the Effect Due to Hg(II)- and Ag(I)-Mediated Base Pairs
2020 |
Faculty of Mathematics and Physics
publication
Super-bandgap light stimulated reversible transformation and laser-driven mass transport at the surface of As2S3 chalcogenide nanolayers studied in situ
2018 |
Faculty of Mathematics and Physics
publication
Probing the Formation, Structure, and Reactivity of Zn(II), Ag(I), and Fe(II) Complexes with 2,2':6',2''-Terpyridine on Ag Nanoparticles Surfaces by Time Evolution of SERS Spectra, Factor Analysis, and DFT Calculations
2018 |
Faculty of Science, Faculty of Mathematics and Physics
publication
Resonance Raman Excitation Profiles of Fe(II)-Terpyridine Complexes: Electronic Effects of Ligand Modifications
2021 |
Faculty of Science, Central Library of Charles University
publication
Electronic Circular Dichroism of the Chiral Rigid Tricyclic Dilactam with Nonplanar Tertiary Amide Groups
2014 |
Faculty of Mathematics and Physics
publication
The growth of zinc phthalocyanine thin films by pulsed laser deposition
2016 |
Faculty of Science
publication
Investigation of Strain-Promoted Azide-Alkyne Cycloadditions in Aqueous Solutions by Capillary Electrophoresis
2018 |
Faculty of Science
publication
RMT: R-matrix with time-dependence. Solving the semi-relativistic, time-dependent Schrodinger equation for general, multielectron atoms and molecules in intense, ultrashort, arbitrarily polarized laser pulses
2020 |
Faculty of Mathematics and Physics