Publications by authors named "Jan Simunek"

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Is It Worth Running the Hartree-Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory?
Ján Šimunek, Jozef Noga

J Comput Chem· March 2025

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Doubly Occupied Pair Coupled Cluster F12 Approach.
Stanislav Kedžuch, Ján Šimunek, Matej Veis, Jozef Noga

J Chem Theory Comput· December 2020

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Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand.
Róbert Gyepes, Peter Schwendt, Jozef Tatiersky, Michal Sivák, Ján Šimunek

Inorg Chem· December 2020

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Inorganic pollutants in the indoor environment of the Moravian Library: assessment of Cd, Pb, Cu, and Zn in total suspended particles and dust using HR-CS GF-AAS.
Ondřej Zvěřina, Pavel Coufalík, Jan Šimůnek, Přemysl Kachlík, Radka Chlupová

Environ Monit Assess· November 2020

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Adolescent body image: results of Czech ELSPAC study.
Sylva Šmídová, Jan Švancara, Lenka Andrýsková, Jan Šimůnek

Cent Eur J Public Health· March 2018

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Changes in BMI in hospitalized patients during treatment with antipsychotics, depending on gender and other factors.
Lenka Sušilová, Eva Češková, David Hampel, Aleš Sušil, Jan Šimůnek

Int J Psychiatry Clin Pract· June 2017

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Stereospecificity in vanadium Schiff base complexes: Formation, crystallization and epimerization processes.
Lukáš Krivosudský, Peter Schwendt, Ján Šimunek, Róbert Gyepes

J Inorg Biochem· June 2015

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Vanadium-controlled crystallization of stereoisomers of NBu4[VO2(N-salicylidene-isoleucinato)] through epimerization.
Lukáš Krivosudský, Peter Schwendt, Ján Šimunek, Róbert Gyepes

Chemistry· July 2014

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Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure.
Alexander Baldes, Wim Klopper, Ján Simunek, Jozef Noga, Florian Weigend

J Comput Chem· November 2011

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Solving the Independent-Particle Model via Nonunitary Transformation Based on Variational Coupled Cluster Singles.
Jozef Noga, Ján Šimunek

J Chem Theory Comput· September 2010

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On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules.
Edit Mátyus, Ján Simunek, Attila G Császár

J Chem Phys· August 2009

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Explicitly correlated coupled cluster F12 theory with single and double excitations.
Jozef Noga, Stanislav Kedzuch, Ján Simunek, Seiichiro Ten-No

J Chem Phys· May 2008

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Second order explicitly correlated R12 theory revisited: a second quantization framework for treatment of the operators' partitionings.
Jozef Noga, Stanislav Kedzuch, Ján Simunek

J Chem Phys· July 2007

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