Issue 5 (May)

 

Editorial

Page: 321

L. Rulíšek, R. Zahradník

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Modern Theoretical Methods of the Analysis of Molecular Electron Structure

Page: 323

R. Ponec

Institute of Chemical Processes, Academy of Sciences of the Czech Republic, Prague

Keywords: molecular structure, chemical bond, pair population analysis, analysis of domain averaged Fermi holes

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Why Does Sodium Explode in Water?

Page: 330

P. Jungwirth

Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: alkali metals, water, Coulomb explosion, ultrafast camera, molecular dynamics

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Fluorographene – The Youngest Member of Graphene Family

Page: 335

M. Pykal, R. Zbořil, and M. Otyepka

Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc

Keywords: derivative, functionalization, graphene, fluorographene, graphene fluoride, reactivity, properties

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Spectroscopic Research of Fullerenes and Computer Simulations

Page: 344

M. Straka and P. Bouř

Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: fullerenes, nuclear magnetic resonance, magnetic circular dichroism, nuclear spin circular dichroism, density functional theory

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Theoretical Bioinorganic Chemistry and Spectroscopy

Page: 354

D. Bíma, O. Guttena, J. Chalupskýa, M. Srneca,b, and L. Rulíšeka

a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, b J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: theoretical bioinorganic chemistry, transition metal ion containing systems, quantum chemistry methods, reaction mechanism, metalloproteins, metal ions binding selectivity

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How Quantum Chemistry of Singlet Fission Helps to Improve the Efficiency of Solar Cells

Page: 365

J. Michl

Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic, and Department of Chemistry, University of Colorado at Boulder, USA

Keywords: singlet fission, photophysics, solar cells

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Noncovalent Bonds with ?-Hole: Halogen, Chalcogen and Pnictogen Bonds

Page: 371

P. Hobza

Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: halogen, chalcogen, pnictogen bond, sigma hole

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The Milestones of the Quantum Chemical Group in Bratislava

Page: 376

I. Černušáka, M. Urbana, V. Kellöa, and J. Nogab

a Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, b Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava

Keywords: ab initio calculations, correlation energy, intermolecular interactions, chemical reactivity, SN2 reaction

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Conformational States of Amino Acids in Proteins and Peptides by Means of Computational Chemistry Methods

Page: 385

J. Vondrášeka and J. Vymětala,b

a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, b Department of Biochemistry, University of Zurich, Zurich, Switzerland

Keywords: molecular modeling, conformational states of amino acids, conformational space sampling, molecular dynamics, Ramachandran plot

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In The Shadow of Electrons: Nuclear Quantum Effects in Chemistry

Page: 394

D. Hollasa, E. Muchováa, and P. Slavíčeka,b

a Department of Physical Chemistry, University of Chemistry and Technology, Prague, b J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: quantum chemistry, nuclear quantum effects, zero point energy, quantum delocalization, path integral molecular dynamics, vibrational bonding

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Supplementary articles (in Czech)