Search Results - "Vaníček, Jiří"

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics by Klētnieks, Ēriks, Alonso, Yannick Calvino, Vaníček, Jiří J. L.

“…Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of…”
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Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces by Begušić, Tomislav, Tapavicza, Enrico, Vaníček, Jiří

“…Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires…”
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Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics by Begušić, Tomislav, Vaníček, Jiří

“…Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are…”
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On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation by Patoz, Aurélien, Begušić, Tomislav, Vaníček, Jiří

“…To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the…”
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Disruption in cerebellar and basal ganglia networks during a visuospatial task in cervical dystonia by Filip, Pavel, Gallea, Cécile, Lehéricy, Stéphane, Bertasi, Eric, Popa, Traian, Mareček, Radek, Lungu, Ovidiu V., Kašpárek, Tomáš, Vaníček, Jiří, Bareš, Martin

“…ABSTRACT Background: Although dystonia is traditionally conceptualized as a basal ganglia disorder, increasing interest has been directed at a different neural…”
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On-the-Fly ab Initio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia by Wehrle, Marius, Oberli, Solène, Vaníček, Jiří

“…We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with the thawed Gaussian approximation (TGA) for computing…”
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Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene by Prlj, Antonio, Begušić, Tomislav, Zhang, Zhan Tong, Fish, George Cameron, Wehrle, Marius, Zimmermann, Tomáš, Choi, Seonghoon, Roulet, Julien, Moser, Jacques-Edouard, Vaníček, Jiří

“…Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha’s rule, and with an emission…”
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Suppression of immediate-early viral gene expression by herpesvirus-coded microRNAs: Implications for latency by Murphy, Eain, Vaníček, Jiří, Robins, Harlan, Shenk, Thomas, Levine, Arnold J

“…A quantitative algorithm was developed and applied to predict target genes of microRNAs encoded by herpesviruses. Although there is almost no conservation…”
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Several Semiclassical Approaches to Time-resolved Spectroscopy by Jiří Vaníček

“…Ultrafast spectroscopy allows molecular dynamics to be resolved on the femtosecond time scale. Whereas such short time scales obviously pose many experimental…”
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How to Find Molecules with Long-lasting Charge Migration? by Scheidegger, Alan, Golubev, Nikolay V., Vaníček, Jiří

“…Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled,…”
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Efficient use of accessibility in microRNA target prediction by Marin, Ray M, Vanicek, Jiri

“…Considering accessibility of the 3'UTR is believed to increase the precision of microRNA target predictions. We show that, contrary to common belief, ranking…”
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Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules by Golubev, Nikolay, Vaníček, Jiří

“…Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and…”
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Number of program builds: Another criterium for assessing difficulty of a programming task? by Dobiáš, Václav, Šimandl, Václav, Vaníček, Jiří

“…The paper discusses an alternative method of assessing the difficulty of pupils’ programming tasks to determine their age appropriateness. Building a program…”
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Understanding Loops: What are the Misconceptions of Lower-secondary Pupils? by Vaníček, Jiří, Dobiáš, Václav, Šimandl, Václav

“…The article describes a study carried out on pupils aged 12–13 with no prior programming experience. The study examined how they learn to use loops with a…”
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Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene by Vanícek, Jirí, Miller, William H

“…The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the…”
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Kinetic isotope effects and how to describe them by Karandashev, Konstantin, Xu, Zhen-Hao, Meuwly, Markus, Vaníček, Jiří, Richardson, Jeremy O.

“…We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods…”
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What factors affect a patient’s subjective perception of MRI examination by Dostál, Marek, Jurasová, Kateřina, Keřkovský, Miloš, Vaníček, Jiří, Kalas, Ladislav, Látal, Luboš, Janků, Svatava, Trojek, Vladimír, Šprláková-Puková, Andrea

“…MRI is becoming increasingly available and more common. However, it is a long examination, within a limited space, and making strong demands on the patient for…”
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Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations by Huang, Jing, Buchowiecki, Marcin, Nagy, Tibor, Vaníček, Jiří, Meuwly, Markus

“…The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo…”
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Preoperative percutaneous Onyx embolization of carotid body paragangliomas with balloon test occlusion by Kelblová, Martina, Vaníček, Jiří, Gál, Břetislav, Rottenberg, Jan, Bulik, Martin, Cimflová, Petra, Křivka, Tomáš

“…The study aims to analyze our first experience with direct percutaneous embolization of carotid body tumors (CBTs) using ethylene-vinyl alcohol copolymer…”
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Sampling strategies for the Herman–Kluk propagator of the wavefunction by Kröninger, Fabian, Lasser, Caroline, Vaníček, Jiří J. L.

“…When the semiclassical Herman–Kluk propagator is used for evaluating quantum-mechanical observables or time-correlation functions, the initial conditions for…”
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