Search Results - "GUTSEV, G. L."

From Neutral Aniline to Aniline Trication: A Computational and Experimental Study by Gutsev, G. L, López Peña, H. A, McPherson, S. L, Boateng, D. Ampadu, Ramachandran, B. R, Gutsev, L. G, Tibbetts, K. M

“…We report density functional theory computations and photoionization mass spectrometry measurements of aniline and its positively charged ions. The geometrical…”
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Collective Superexchange and Exchange Coupling Constants in the Hydrogenated Iron Oxide Particle Fe8O12H8 by Gutsev, L. G, Gutsev, G. L, Jena, P

“…Motivated by the fact that Fe2O3 nanoparticles are used in the treatment of cancer, we have examined the role of ligands on the magnetic properties of these…”
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A Theoretical and Mass Spectrometry Study of Dimethyl Methylphosphonate: New Isomers and Cation Decay Channels in an Intense Femtosecond Laser Field by Gutsev, G. L, Ampadu Boateng, Derrick, Jena, P, Tibbetts, Katharine Moore

“…Using both mass spectrometry with intense femtosecond laser ionization and high-level computational methods, we have explored the structure and fragmentation…”
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Structure and Properties of a (CdSe)6@(CdSe)30 Cluster Doped with Mn Atoms by Gutsev, L. G, Dalal, N. S, Gutsev, G. L

“…The structure and properties of a (CdSe)6@(CdSe)30 cluster doped with one or two Mn atoms were studied using density functional theory. Geometrical structure…”
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Hydrogenation of 3d‐metal oxide clusters: Effects on the structure and magnetic properties by Gutsev, G. L., Bozhenko, K. V., Gutsev, L. G., Utenyshev, A. N., Aldoshin, S. M.

“…The geometrical structures and properties of the M8O12, M8O12H8, and M8O12H12 clusters are explored using density functional theory with the generalized…”
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Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules by Bozhenko, K. V., Utenyshev, A. N., Gutsev, L. G., Gutsev, G. L., Aldoshin, S. M.

“…Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe 2 O 2 and Fe 2 O 4 clusters with diatomic…”
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Transitions from Stable to Metastable States in the Cr2On and Cr2On- Series, n = 1-14 by Gutsev, G L, Bozhenko, K V, Gutsev, L G, Utenyshev, A N, Aldoshin, S M

“…The geometrical and electronic structures of the Cr2On and Cr2On- clusters are computed using density functional theory with a generalized gradient…”
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Spin-Dependent Interactions of Fe2On Clusters with H2 and O2 Molecules by Bozhenko, K. V., Utenyshev, A. N., Gutsev, L. G., Aldoshin, S. M., Gutsev, G. L.

“…The geometry and electronic structure of the Fe 2 O, Fe 2 O 3 , and Fe 2 O 5 clusters and the products of their interaction with H 2 and O 2 in the gas phase…”
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Dependence of Properties and Exchange Coupling Constants on the Charge in the Mn 2 O n and Fe 2 O n Series by Gutsev, G L, Bozhenko, K V, Gutsev, L G, Utenyshev, A N, Aldoshin, S M

“…The geometrical structure and properties of the neutral and singly charged Mn O and Fe O clusters ( q = 0, ±1) are computed using density functional theory…”
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Dependence of Properties and Exchange Coupling Constants on the Charge in the Mn2O n and Fe2O n Series by Gutsev, G. L, Bozhenko, K. V, Gutsev, L. G, Utenyshev, A. N, Aldoshin, S. M

“…The geometrical structure and properties of the neutral and singly charged Mn2O n q and Fe2O n q clusters (q = 0, ±1) are computed using density functional…”
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Structure and Properties of Polyfluoride Fn(-) Clusters (n = 3-29) by Gutsev, G L, Belay, K G, Weatherford, C A, Ramachandran, B R, Gutsev, L G, Jena, P

“…The electronic and geometrical structures of the neutral Fn and singly negatively charged Fn(-) polyfluorides (n = 3-29) are studied using three levels of…”
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Transitions from Stable to Metastable States in the Cr 2 O n and Cr 2 O n - Series, n = 1-14 by Gutsev, G L, Bozhenko, K V, Gutsev, L G, Utenyshev, A N, Aldoshin, S M

“…The geometrical and electronic structures of the Cr O and Cr O clusters are computed using density functional theory with a generalized gradient approximation…”
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Structure and magnetic properties of (CdSe)9 doped with Mn atoms by Gutsev, L.G., Dalal, N.S., Gutsev, G.L.

“…[Display omitted] •(CdSe)9 clusters doped with Mn atoms are studied using the DFT-GGA.•High-spin multiplicity states are the lowest energy states in the case…”
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An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc-Zn by Gutsev, G L, Weatherford, C W, Belay, K G, Ramachandran, B R, Jena, P

“…The electronic and geometrical structures of the M12 and M13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively…”
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Structure and Properties of Polyfluoride F n – Clusters (n = 3–29) by Gutsev, G. L, Belay, K. G, Weatherford, C. A, Ramachandran, B. R, Gutsev, L. G, Jena, P

“…The electronic and geometrical structures of the neutral F n and singly negatively charged F n – polyfluorides (n = 3–29) are studied using three levels of…”
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Alanate Anion, AlH4 –: Photoelectron Spectrum and Computations by Graham, J. D, Buytendyk, A. M, Zhang, X, Collins, E. L, Kiran, B, Gantefoer, G, Eichhorn, B. W, Gutsev, G. L, Behera, S, Jena, P, Bowen, K. H

“…The alanate anion, AlH4 –, was generated in the gas phase using a pulsed arc cluster ionization source. Its photoelectron spectrum was then measured with 193…”
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Structural Patterns in Carbon Chemisorption on an Icosahedral 2 Iron Cluster by Gutsev, G. L, Weatherford, C. A, Jena, P, Johnson, E, Ramachandran, B. R

“…Carbon chemisorption on iron nanoparticles at small carbon coverage has been studied by using a Fe13 particle as a model because it possesses a nearly…”
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Optical Properties of (GaAs) n Clusters (n = 2−16) by Gutsev, G. L, O’Neal, Jr, R. H, Saha, B. C, Mochena, M. D, Johnson, E, Bauschlicher, Jr, C. W

“…The electronic and geometrical structures of the lowest triplet states of (GaAs) n clusters (n = 2−16) are studied using density functional theory with…”
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Hydrogenation of 3 d ‐metal oxide clusters: Effects on the structure and magnetic properties by Gutsev, G. L., Bozhenko, K. V., Gutsev, L. G., Utenyshev, A. N., Aldoshin, S. M.

“…The geometrical structures and properties of the M 8 O 12 , M 8 O 12 H 8 , and M 8 O 12 H 12 clusters are explored using density functional theory with the…”
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Collective Superexchange and Exchange Coupling Constants in the Hydrogenated Iron Oxide Particle Fe 8 O 12 h 8 by Gutsev, Lavrenty Gennady, Gutsev, Gennady Lavrenty, Jena, Puru

“…Motivated by the fact that Fe2O3 nanoparticles are used in the treatment of cancer, we have examined the role of ligands on the magnetic properties of these…”
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