Quantum-chemical study of the effect of oxygen on the formation of active sites of silver clusters during the selective adsorption of hydrocarbons

2013 ◽  
Vol 87 (9) ◽  
pp. 1520-1526 ◽  
Author(s):  
S. N. Lanin ◽  
Yu. G. Polynskaya ◽  
D. A. Pichugina ◽  
V. Nguen ◽  
A. V. Beletskaya ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Active Sites ◽  
Selective Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Silver Clusters ◽  
Effect Of Oxygen

Quantum chemical study of the nature of active sites in catalytic trimerization of isocyanates

1983 ◽  
Vol 18 (3) ◽  
pp. 292-296
Author(s):  
N. V. Kozak ◽  
Yu. N. Nizel'skii ◽  
Yu. A. Tishchenko ◽  
T. �. Lipatova
Keyword(s):  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study

Dissociation of ammonia on a copper surface and the effect of oxygen coadsorption: a quantum-chemical study

1993 ◽  
Vol 284 (3) ◽  
pp. 361-371 ◽  
Author(s):  
G.J.C.S. van de Kerkhof ◽  
W. Biemolt ◽  
A.P.J. Jansen ◽  
R.A. van Santen
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Copper Surface ◽  
Effect Of Oxygen

A DFT quantum-chemical study on the structures and active sites of polymethylaluminoxane

1999 ◽  
Vol 8 (3) ◽  
pp. 272-278 ◽  
Author(s):  
Ivan I. Zakharov ◽  
Vladimir A. Zakharov ◽  
Alexandr G. Potapov ◽  
Georgii M. Zhidomirov
Keyword(s):  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

2020 ◽  
Vol 4 (10) ◽  
pp. 123-136
Author(s):  
Amarendra Kumar
Keyword(s):  
Dipole Moment ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Active Sites ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Study ◽  
Vibrational Analysis ◽  
Chemical Study ◽  
Basis Sets ◽  
Potential Energy Distribution

A comparative, quantum chemical study on of energies, dipole moment and vibrational wavenumbers of trans- beta-Damascenone and cis-beta-Damscenone was carried out by using B3LYP methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. A complete vibrational analysis of both the compounds has been performed and assignments are made on the basis of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title compounds. The calculation of the IR spectra is not only important in order to confirm the validity of the simulations but it also allows additional insight into the molecular level of the system not accessible from experiment. Therefore, simulated IR and Raman spectra of the title compounds are also presented in this study. The structure activity relationship based on the study of frontier orbital gap, dipole moment data along with the molecular electrostatic potential map of the title compounds have been used to understand the active sites of the molecules.

SIZE EFFECTS AND THE ROLE OF NONADDITIVE FORCES IN NEUTRAL AND ANIONIC SILVER-CLUSTER STABILITY

1996 ◽  
Vol 03 (01) ◽  
pp. 235-239 ◽  
Author(s):  
I.G. KAPLAN ◽  
R. SANTAMARÍA ◽  
O. NOVARO
Keyword(s):  
Size Effects ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Silver Cluster ◽  
Chemical Study ◽  
Silver Clusters ◽  
Vertical Ionization Potential ◽  
Cluster Stability ◽  
Vertical Detachment Energy

The precise quantum-chemical study of neutral and anionic silver clusters manifests the pronounced size effect for the vertical ionization potential (VIP), vertical detachment energy (VDE), and atomic detachment energy (ε1). The additive and nonadditive contributions to the binding energy of clusters are calculated and their role in the cluster stability is discussed.

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