Search Results - "Bouř, Petr"

Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules by Zając, Grzegorz, Bouř, Petr

“…Resonance Raman Optical Activity (RROA) appeared as a natural extension of the nonresonance branch. It combines the structural sensitivity of chiroptical…”
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Resolving Resonant Electronic States in Chiral Metal Complexes by Raman Optical Activity Spectroscopy by Wu, Tao, Kapitán, Josef, Bouř, Petr

“…Chiral metal complexes exhibit rich photophysical properties and are important for applications ranging from biosensing to photocatalysis. We present a…”
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Recent Trends in Chiroptical Spectroscopy: Theory and Applications of Vibrational Circular Dichroism and Raman Optical Activity by Krupová, Monika, Kessler, Jiří, Bouř, Petr

“…Chiroptical spectroscopy exploring the interaction of matter with polarized light provides many tools for molecular structure and interaction studies. Here,…”
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Europium (III) as a Circularly Polarized Luminescence Probe of DNA Structure by Wu, Tao, Bouř, Petr, Andrushchenko, Valery

“…We report as a proof-of-concept the first application of circularly polarized luminescence (CPL) measured with a Raman optical activity (ROA) spectrometer to…”
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Identification of Lanthanide(III) Luminophores in Magnetic Circularly Polarized Luminescence Using Raman Optical Activity Instrumentation by Wu, Tao, Kapitán, Josef, Andrushchenko, Valery, Bouř, Petr

“…Luminescence of lanthanide­(III) ions sensitively reflects atomic environment. However, the signal may be weak and covered by Raman scattering. In the present…”
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Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits by Yang, Qin, Kapitán, Josef, Bouř, Petr, Bloino, Julien

“…Combining Raman scattering and Raman optical activity (ROA) with computer simulations reveals fine structural and physicochemical properties of chiral…”
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Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations by Dračínský, Martin, Bouř, Petr, Hodgkinson, Paul

“…The influence of temperature on NMR chemical shifts and quadrupolar couplings in model molecular organic solids is explored using path integral molecular…”
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Applications of chiroptical spectroscopy to coordination compounds by Wu, Tao, You, Xiao-Zeng, Bouř, Petr

“…•Characteristics and applicability ranges of electronic and vibrational chiroptical methods are discussed.•Typical spectroscopic experiments in coordination…”
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Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling by Škrna, Ondřej, Kessler, Jiří, Liu, Zexi, Che, Shunai, Bouř, Petr

“…Chiral gold nanostructured films were found to exhibit extremely strong surface-enhanced Raman scattering chiral anisotropy, but the physical origin of this…”
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Understanding CH-Stretching Raman Optical Activity in Ala–Ala Dipeptides by Hope, Marius, Šebestík, Jaroslav, Kapitán, Josef, Bouř, Petr

“…Raman optical activity (ROA) becomes a standard method to monitor peptide conformation. However, the signal in the CH-stretching region is particularly…”
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Two Spectroscopies in One: Interference of Circular Dichroism and Raman Optical Activity by Wu, Tao, Li, Guojie, Kapitán, Josef, Kessler, Jiří, Xu, Yunjie, Bouř, Petr

“…Previously, we and other laboratories have reported an unusual and strong Raman optical activity (ROA) induced in solvents by chiral dyes. Various theories of…”
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Unexpected Strengthening of the H‑Bond Complexes in a Polar Solvent Due to a More Efficient Solvation of the Complex Compared to Isolated Monomers by Miriyala, Vijay Madhav, Lo, Rabindranath, Bouř, Petr, Wu, Tao, Nachtigallová, Dana, Hobza, Pavel

“…It is generally assumed that hydrogen-bonded complexes are less stable in solvents than in the gas phase and that their stability decreases with increasing…”
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Detection of Guanine Quadruplexes by Raman Optical Activity and Quantum-Chemical Interpretation of the Spectra by Kkadan, Mohammed Siddhique Para, Jílek, Štěpán, Profant, Václav, Kapitán, Josef, Kessler, Jiří, Bour, Petr

“…Quadruplexes formed by guanine derivatives or guanine-rich nucleic acids are involved in metabolism and genetic storage of many living organisms, they are used…”
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Computational Analysis of Solvent Effects in NMR Spectroscopy by Dračínský, Martin, Bouř, Petr

“…Solvent modeling became a standard part of first principles computations of molecular properties. However, a universal solvent approach is particularly…”
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Structure and Vibrational Motion of Insulin from Raman Optical Activity Spectra by Yamamoto, Shigeki, Kaminský, Jakub, Bouř, Petr

“…The Raman optical activity (ROA) spectroscopic technique has been applied in the past to many biologically relevant systems including peptides, proteins,…”
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Density Functional Computations of Vibrational Circular Dichroism Spectra beyond the Born–Oppenheimer Approximation by Tomeček, Josef, Bouř, Petr

“…Transition-metal complexes provide rich features in vibrational circular dichroism (VCD) spectra, including significant intensity enhancements, and become thus…”
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First-Principles Predictions of Vibrational Raman Optical Activity of Globular Proteins by Kessler, Jiří, Kapitán, Josef, Bouř, Petr

“…Computational methods based on the Schrödinger equation have been traditionally confined to rather small molecules. Using an automatic computational…”
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Molecular Properties of 3d and 4f Coordination Compounds Deciphered by Raman Optical Activity Spectroscopy by Wu, Tao, Pelc, Radek, Bouř, Petr

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Electronic Circular Dichroism‐Circularly Polarized Raman (eCP‐Raman): A New Form of Chiral Raman Spectroscopy by Li, Guojie, Alshalalfeh, Mutasem, Kapitán, Josef, Bouř, Petr, Xu, Yunjie

“…This Concept article summarizes recent work on the development of a new form of chiral Raman spectroscopy, eCP‐Raman, which combines two spectroscopies:…”
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Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy by Yamamoto, Shigeki, Li, Xiaojun, Ruud, Kenneth, Bouř, Petr

“…Transfers of polarizability, dipole, and energy derivatives from smaller fragments enable extension of ab initio vibrational spectral simulations to larger…”
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