Search Results - "Fogarasi, Géza"

Relative Stabilities of Three Low-Energy Tautomers of Cytosine:  A Coupled Cluster Electron Correlation Study by Fogarasi, Géza

“…High-level quantum chemical calculations have been carried out in an effort to reinvestigate the relative stabilities of the three lowest-lying tautomers of…”
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Reinterpretation of the UV Spectrum of Cytosine: Only Two Electronic Transitions? by Tajti, Attila, Fogarasi, Géza, Szalay, Péter G.

“…UV vibronic spectrum for cytosine has been calculated using high‐level quantum chemistry. Coupled with a careful analysis of the available experimental…”
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Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study by Bazsó, Gábor, Tarczay, György, Fogarasi, Géza, Szalay, Péter G

“…We have measured the IR and UV spectra of cytosine in a low-temperature argon matrix. An attempt was made to determine the tautomeric ratios existing in the…”
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Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases by Szalay, Péter G, Watson, Thomas, Perera, Ajith, Lotrich, Victor, Fogarasi, Géza, Bartlett, Rodney J

“…In the first paper of this series ( Szalay ; et al. J. Phys. Chem. A, 2012, 116, 6702 ) we have investigated the excited states of nucleobases. It was shown…”
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Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell by Fogarasi, Géza, Szalay, Péter G

“…A detailed quantum chemical investigation was undertaken to obtain the structure and energetics of cytosine hydrates Cyt·nH2O, with n = 1 to 7. The…”
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Fock matrix dynamics by Pulay, Peter, Fogarasi, Géza

“…An efficient method is suggested for direct ab initio Born–Oppenheimer molecular dynamics. It is based on extrapolating the Fock matrices from previous time…”
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The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces by Fogarasi, Geza, Zhou, Xuefeng, Taylor, Patterson W, Pulay, Peter

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Studies on tautomerism: Benchmark quantum chemical calculations on formamide and formamidine by Fogarasi, Geza

“…Tautomerism is a ubiquitous phenomenon in both chemistry and molecular biology and numerous computational studies of variable accuracy are available on it. In…”
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High-level electron correlation calculations on some tautomers of cytosine by Fogarasi, Géza

“…Five isomers of cytosine, representing three tautomers and rotamers for two of them, have been investigated by ab initio techniques. Complete geometry…”
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Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study by Fogarasi, Geza

“…Tautomerism in nucleotide bases is one of the possible mechanisms of mutation of DNA. In spite of numerous studies on the structure and energy of cytosine…”
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Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene by Pulay, Peter, Fogarasi, Geza, Pongor, Gabor, Boggs, James E, Vargha, Anna

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High-Level Electron Correlation Calculations on Formamide and the Resonance Model by Fogarasi, Géza, Szalay, Péter G

“…The question of planarity and the validity of the amide resonance model have been investigated in formamide on the basis of high-level quantum chemical…”
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The interaction between cytosine tautomers and water: an MP2 and coupled cluster electron correlation study by Fogarasi, Géza, Szalay, Péter G

“…The complexation of cytosine with one water molecule was studied by quantum chemistry. The three lowest-energy tautomers, with three water binding positions…”
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Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives by Pulay, Peter, Fogarasi, Geza, Pang, Frank, Boggs, James E

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Theoretical prediction of the vibrational spectrum geometry and scaled quantum mechanical force field for phenylacetylene by Csaszar, Attila G, Fogarasi, Geza, Boggs, James E

“…The optimized geometry and the complete harmonic force field of phenylacetylene have been determined by ab initio Hartree-Fock calculations, using a 4-21…”
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Recent developments in the method of SQM force fields with application to 1-methyladenine by Fogarasi, Géza

“…The method of Scaled Quantum Mechanical (SQM) force fields has been reviewed briefly and recent developments to make its use more automatic discussed…”
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PULAY-CONFERENCE by Fogarasi, Geza

“…NOT APPROPRIATE…”
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Quantum chemical coupled cluster study of the structure and spectra of the ground and first excited states of the ketenyl radical by Szalay, Péter G., Fogarasi, Géza, Nemes, László

“…The structure and spectra of the ketenyl radical have been investigated by ab initio quantum chemistry, using coupled cluster methods and basis sets of triple…”
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Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine by Pongor, Gabor, Pulay, Peter, Fogarasi, Geza, Boggs, James E

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Isomers of Manganese Tetracarbonyl Hydride:  A Density Functional Study of Structure and Vibrational Spectra by Frigyes, Dávid, Fogarasi, Géza

“…Density functional theory (DFT) calculations have been used to find and characterize various isomers of HMn(CO)4, a coordinatively unsaturated complex. For…”
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