Correspondence between GTO and STO molecular basis sets

CETO functions and their properties are defined and described, to provide a means of obtaining general expressions for many-center many-electron integral formulae. Compact integral expressions are written by means of nested summation symbols, a new concept developed in this paper. Integrals over CETO functions are computed by means of a set of several auxiliary integral forms. No transformations other than frame rotations are needed to compute the usual integral terms. The formulae obtained are immediately programmable in any high level language and the parallelizable terms are obtained with a simple rule. Results can be considered an encouraging alternative way to solve the STO integral problem. Keywords: many-center AO integrals, molecular basis sets, ETO, STO, CETO.

Download Full-text

Statistical-like signature of molecular basis sets

Journal of Molecular Modeling ◽

10.1007/s00894-018-3794-5 ◽

2018 ◽

Vol 24 (9) ◽

Cited By ~ 1

Author(s):

Ramon Carbó-Dorca

Keyword(s):

Molecular Basis ◽

Basis Sets

Download Full-text

Molecular basis set generation: Accurate slater basis sets for LiH? ground and excited state and Li2? ground state

International Journal of Quantum Chemistry ◽

10.1002/qua.560240103 ◽

1983 ◽

Vol 24 (1) ◽

pp. 19-23 ◽

Cited By ~ 32

Author(s):

Ludwik Adamowicz ◽

E. A. McCullough

Keyword(s):

Excited State ◽

Ground State ◽

Molecular Basis ◽

Basis Set ◽

Basis Sets ◽

Slater Basis

Download Full-text

Renilla Bioluminescence: A Morphologic Approach to the Location of Photocytes

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100051050 ◽

1974 ◽

Vol 32 ◽

pp. 208-209

Author(s):

Ben O. Spurlock ◽

Milton J. Cormier

Keyword(s):

Excited State ◽

Ground State ◽

Molecular Basis ◽

Light Emission ◽

Chemical Basis ◽

Electronic Excited State ◽

Colonial Form ◽

The Common ◽

Eighteenth And Nineteenth Centuries ◽

Catalyzed Oxidation

The phenomenon of bioluminescence has fascinated layman and scientist alike for many centuries. During the eighteenth and nineteenth centuries a number of observations were reported on the physiology of bioluminescence in Renilla, the common sea pansy. More recently biochemists have directed their attention to the molecular basis of luminosity in this colonial form. These studies have centered primarily on defining the chemical basis for bioluminescence and its control. It is now established that bioluminescence in Renilla arises due to the luciferase-catalyzed oxidation of luciferin. This results in the creation of a product (oxyluciferin) in an electronic excited state. The transition of oxyluciferin from its excited state to the ground state leads to light emission.

Download Full-text

Androgen-induced plasticity at a “vocal” neuromuscular synapse

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100167895 ◽

1994 ◽

Vol 52 ◽

pp. 32-33

Author(s):

Darcy B. Kelley ◽

Martha L. Tobias ◽

Mark Ellisman

Keyword(s):

Xenopus Laevis ◽

Motor Neurons ◽

Sexual Differentiation ◽

Molecular Basis ◽

Neuromuscular Synapse ◽

Sexually Dimorphic ◽

Intracellular Protein ◽

Developmental Program ◽

Androgen Action ◽

Clawed Frog

Brain and muscle are sexually differentiated tissues in which masculinization is controlled by the secretion of androgens from the testes. Sensitivity to androgen is conferred by the expression of an intracellular protein, the androgen receptor. A central problem of sexual differentiation is thus to understand the cellular and molecular basis of androgen action. We do not understand how hormone occupancy of a receptor translates into an alteration in the developmental program of the target cell. Our studies on sexual differentiation of brain and muscle in Xenopus laevis are designed to explore the molecular basis of androgen induced sexual differentiation by examining how this hormone controls the masculinization of brain and muscle targets.Our approach to this problem has focused on a highly androgen sensitive, sexually dimorphic neuromuscular system: laryngeal muscles and motor neurons of the clawed frog, Xenopus laevis. We have been studying sex differences at a synapse, the laryngeal neuromuscular junction, which mediates sexually dimorphic vocal behavior in Xenopus laevis frogs.

Download Full-text