Results 311 to 320 of about 174,741 (346)

Ab Initio Calculations of Metalloporphyrins

1982
Publisher Summary This chapter explores that the metalloporphyrins that are fascinating molecules to both the coordination chemist and the biologist. They appeal to the coordination chemist for several reasons: 1. their ability to incorporate a wide variety of metals, 2. their rich stereochemistry, 3. their variety of oxidation states, and 4.
A. Dedieu, M.-M. Rohmer, A. Veillard
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Ab Initio Calculations of Fullerenes

Science, 1996
Recent advances in ab initio electronic structure methods have brought about a substantial improvement in the capabilities of quantum chemists to predict and study the properties of clusters. The carbon cages known as fullerenes have been the focus of much attention because of their remarkable properties. This article discusses the application of state-
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Ab Initio Calculations on Bismuth Cluster Polycations

Chemistry - A European Journal, 2001
Ab initio calculations on bismuth polycationic species of the types Bi(n(n-2))+, Bi(n(n-4))+, and Bi(n(n-6))+ (n = 3 - 12) were performed at the Hartree-Fock and density functional theory levels in order to investigate their general properties and the applicability of Wade's rules on bismuth polycations. Some exceptions to Wade's rules were encountered,
A N, Kuznetsov, L, Kloo, M, Lindsjö, J, Rosdahl, H, Stoll   +4 more
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Emission Spectroscopy and Ab Initio Calculations for TaN

Journal of Molecular Spectroscopy, 1999
The emission spectrum of IrN was recorded in the near infrared using a Fourier transform spectrometer. The IrN molecules were excited in an Ir hollow cathode lamp operated with a mixture of Ne and a trace of N(2). Numerous IrN bands observed in the 7500-9200 cm(-1) region were assigned to a new a(3)Pi-X(1)Sigma(+) electronic transition with the 0-0 ...
Ram, Ram, Liévin, Jacques, Bernath, Peter   +2 more
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Ab initio one-electron property calculations

Molecular Physics, 1981
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O and C3H6S and the expectation values of the following observables have been derived: electronic potential, dipole, quadrupole, octupole moments, diamagnetic susceptibility, second moments, second moment anisotropies of the charge distribution, electric ...
Brouckère, G. de, Broer, R.
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Ab-initio ZORA calculations

2000
In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in the GAMESS-UK package.
Faas, S., Snijders, Jaap, van Lenthe, J.H.   +2 more
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Geometry optimization in ab initio SCF calculations

Journal of Molecular Structure: THEOCHEM, 1980
Abstract The floating orbital geometry optimization (FOGO) described previously is applied to H2O2, NH3, HNC, HNO, HNCO, and CH3OH. In the FOGO method we apply two analytically calculated energy gradients in a variable metric method. Some orbitals are no longer fixed on the corresponding nuclei, but their position is optimized simultaneously with the
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Ab Initio Calculations of Clusters

2004
Both ab initio quantum chemistry and the investigation of atomic or molecular clusters are fields of active research nowadays. This contribution presents on one hand some advances in making programs efficient for calculations of large systems, on the other it shows some fruitful combinations of calculated and experimental results.
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Ab initio line-shape calculations

2016
We present ab initio calculations of spectral line shapes for foreign-perturbed hydrogen molecule and itsvalidation against experimental data. Two collisional effects substantially influencing the shape of opticalresonance have to be considered: the phase- or state-changing collisions and the velocity-changingcollisions.
Wcislo, Piotr, Thibault, Franck, Cybulski, Hubert, Ciurylo, Roman   +3 more
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Integrative oncology: Addressing the global challenges of cancer prevention and treatment

Ca-A Cancer Journal for Clinicians, 2022
Jun J Mao,, Msce, Lorenzo Cohen, Karen M Mustian   +2 more
exaly