scholarly journals Some Features of Java Language Illustrated through Examples from Chemistry

2003 ◽  
Vol 1 (2) ◽  
pp. 22-56
Author(s):  
K. V. Raman
Keyword(s):  
Organic Chemistry ◽  
Molecular Weight ◽  
Computer Programming ◽  
Atomic System ◽  
Unit Cell Dimension ◽  
Theoretical Chemistry ◽  
Chair Form ◽  
Java Language ◽  
Boat Form ◽  
Pascal Language

Computer programming has been used effectively by theoretical chemists and organic chemists to solve various types of problem in chemistry. Initially the languages used for computations in chemistry were FORTRAN and BASIC. Later the Pascal language was used for solving problems in chemistry and physics. Recently the languages C and C++ and Java have been used to solve problems in chemistry. In this paper I will illustrate features of C, C++ choosing examples from chemistry. Computer programming has been used effectively by theoretical chemists and organic chemists to solve various types of problem in chemistry. Initially the languages used for computations in chemistry were FORTRAN and BASIC. Later the Pascal language was used for solving problems in chemistry and physics. Recently the languages C and C++ and Java have been used to solve problems in chemistry. In this paper I will illustrate features of C, C++ choosing examples from chemistry. Some examples presented in this these languages are Program to calculate reduced mass of homo diatomic or hetero diatomic Program to calculate the molecular weight of a tetra atomic system ABCD Program to calculate NMR frequencies of spin 1/2 nuclei only Program to calculate NMR and ESR frequencies The examples presented in Java 2 are Program to calculate unit cell dimension of a crystal Program to generate the chair form and boat form of cyclohexane. The examples presented in this monograph will help researchers in theoretical chemistry and organic chemistry to develop their own software.

Zur Kristallgitterstruktur der sogenannten Prolamellarkörper in Proplastiden etiolierter Bohnen

1965 ◽  
Vol 20 (12) ◽  
pp. 1270-1278 ◽  
Author(s):  
Werner Wehrmeyer
Keyword(s):  
Organic Chemistry ◽  
Electron Microscopy ◽  
Spatial Arrangement ◽  
Cutting Plane ◽  
Basic Unit ◽  
Chair Form ◽  
Prolamellar Bodies ◽  
Boat Form ◽  
Ultrathin Sections ◽  
Bean Leaves

The spatial arrangement of tubules building up the prolamellar bodies of proplastids in etiolated bean leaves was investigated by electron microscopy. The basic unit of this arrangement is the tetrahedron *, joining to uniplanar five-membered rings with slightly distorted angles and sixmembered strainless rings designated “chair-form” and “boat-form” (following the nomenclature of the two stereoisomeres of cyclohexane in organic chemistry). The center of the concentric prolamellar bodies is held by a pentagonal dodecahedron. This pentagonal dodecahedron and its environment in the direction of the 6 pentagonal axes are built up by five-membered rings combinated with the six-membered boat-form. The chair-form fills up the intermediate spaces and increases in number removing off the center. As the central pentagonal dodecahedron has six fivefold, ten threefold, and fifteen twofold axes, ultrathin sections of the concentric prolamellar bodies show corresponding 532-symmetry provided that the cutting plane meets one of these axes at right angle.

scholarly journals Can Students’ Computer Programming Learning Motivation and Effectiveness Be Enhanced by Learning Python Language? A Multi-Group Analysis

2021 ◽  
Vol 11 ◽  
Author(s):  
Hsiao-Chi Ling ◽  
Kuo-Lun Hsiao ◽  
Wen-Chiao Hsu
Keyword(s):  
Self Efficacy ◽  
Computer Programming ◽  
Group Analysis ◽  
The Other ◽  
Learning Performance ◽  
Computer Language ◽  
College And University ◽  
Java Language ◽  
Python Language ◽  
Junior Students

Python language has become the most popular computer language. Python is widely adopted in computer courses. However, Python language’s effects on the college and university students’ learning performance, motivations, computer programming self-efficacy, and maladaptive cognition have still not been widely examined. The main objective of this study is to explore the effects of learning Python on students’ programming learning. The junior students of two classes in a college are the research participants. One class was taught Java language and the other class was taught Python language. The learning performance, motivations, and maladaptive cognition in the two classes were compared to evaluate the differences. The results showed that the motivations, computer programming self-efficacy, and maladaptive cognition on the learning performance were significant in the Python class. The results and findings of this study can be used in Python course arrangement and development.

scholarly journals Bonding, Electron Densities and Vibration Frequencies of [3]-, [4]-, [5]- and [6]-Radialenes; a B3LYP Density Functional Study

2006 ◽  
Vol 61 (1-2) ◽  
pp. 95-98 ◽  
Author(s):  
Muthana Shanshal ◽  
Rehab M. Kubba
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Vibration Frequencies ◽  
Electron Densities ◽  
Chair Form ◽  
Minimal Structure ◽  
Stable Species ◽  
Minimal Configuration ◽  
Boat Form ◽  
Twisted Boat

B3LYP density functional treatment is reported for the [3]- to [6]-radialene. For the first two molecules the corresponding Dnh symmetry resulted from the treatment. For the [5]-radialene, the completely planar D5h structure was found energetically a non-minimal configuration showing two imaginary vibrations. An almost planar C1 structure of [5]-radialene emerged as the stable species. As for [6]-radialene, the planar D6h structure proved to be a non-minimal structure too, showing three imaginary vibrations. The D3d chair form was most stable, followed by a twisted boat form of the molecule. The chair form of [6]-radialene was more stable than the twist boat form by 0.9 kcal/mol. Variation of the bond lengths, of A1g (νCC and νCH) vibration frequencies as well as of the total (ρtot) and σ (ρσ ) electron densities for the four molecules, compared with those of ethylene, is discussed. To explain the results, a bonding model for the radialene rings is suggested, which assumes an sp hybridization of the ring atoms in [3]- and [4]-radialenes going over to sp2 hybridization in [5]- and [6]-radialenes.

Elementorganische Verbindungen mit o-Phenylenresten, XXIII [1] 2,3,6,9,10,13-Hexamethoxy-5,7,12,14-tetrathia-5,7,12,14-tetrahydropentacen - 2.3-Dichlor-5,6-dicyan-1,4-benzochinon (1/2) / Organometalloidal Compounds with o-Phenylene Substituents, XXIII [1] 2,3,6,9,10,13-Hexamethoxy-5,7,12,14-tetrathia-5,7,12,14-tetrahydropentacene - 2.3-Dichloro-5,6-dicyano-1,4-benzoquinone (1 /2)

1992 ◽  
Vol 47 (2) ◽  
pp. 211-216 ◽  
Author(s):  
Peer Berges ◽  
Volker Mansei ◽  
Günter Klar
Keyword(s):  
Title Compound ◽  
Pure Form ◽  
Trans Conformation ◽  
Chair Form ◽  
X Ray ◽  
Donor And Acceptor ◽  
Boat Form ◽  
Acceptor Molecules

The title compound is prepared by combining hot solutions of the components. X-ray analysis shows hexamethoxytetrathiatetrahydropentacene to act as a bifunctional donor, each of its dimethoxybis(organylthio)benzene units being in contact with a dichlorodicyanoquinone molecule. In the crystal stacks of the type DA2 ,DA2, ··· with an alternating arrangement o f donor and acceptor molecules are formed. In the complex the donor has a cis -conformation (boat form) in contrast to its pure form where the trans-conformation (chair form) is found.

ChemInform Abstract: Physical Organic Chemistry of Solid Acids: Lessons from in situ NMR and Theoretical Chemistry

ChemInform ◽  
2010 ◽  
Vol 27 (38) ◽  
pp. no-no
Author(s):  
J. F. HAW ◽  
J. B. NICHOLAS ◽  
T. XU ◽  
L. W. BECK ◽  
D. B. FERGUSON
Keyword(s):  
Organic Chemistry ◽  
Solid Acids ◽  
Theoretical Chemistry ◽  
Physical Organic Chemistry ◽  
Physical Organic ◽  
In Situ Nmr

Physical Organic Chemistry of Solid Acids:  Lessons from in Situ NMR and Theoretical Chemistry

1996 ◽  
Vol 29 (6) ◽  
pp. 259-267 ◽  
Author(s):  
James F. Haw ◽  
John B. Nicholas ◽  
Teng Xu ◽  
Larry W. Beck ◽  
David B. Ferguson
Keyword(s):  
Organic Chemistry ◽  
Solid Acids ◽  
Theoretical Chemistry ◽  
Physical Organic Chemistry ◽  
Physical Organic ◽  
In Situ Nmr

scholarly journals Organometallic vs organic photoredox catalysts for photocuring reactions in the visible region

2018 ◽  
Vol 14 ◽  
pp. 3025-3046 ◽  
Author(s):  
Aude-Héloise Bonardi ◽  
Frédéric Dumur ◽  
Guillaume Noirbent ◽  
Jacques Lalevée ◽  
Didier Gigmes
Keyword(s):  
Organic Chemistry ◽  
Molecular Weight ◽  
3D Printing ◽  
High Performance ◽  
Polymer Networks ◽  
Visible Region ◽  
Polymer Chemistry ◽  
Packaging Materials ◽  
Drastic Reduction ◽  
Efficient Access

Recent progresses achieved in terms of synthetic procedures allow now the access to polymers of well-defined composition, molecular weight and architecture. Thanks to these recent progresses in polymer engineering, the scope of applications of polymers is far wider than that of any other class of material, ranging from adhesives, coatings, packaging materials, inks, paints, optics, 3D printing, microelectronics or textiles. From a synthetic viewpoint, photoredox catalysis, originally developed for organic chemistry, has recently been applied to the polymer synthesis, constituting a major breakthrough in polymer chemistry. Thanks to the development of photoredox catalysts of polymerization, a drastic reduction of the amount of photoinitiators could be achieved, addressing the toxicity and the extractability issues; high performance initiating abilities are still obtained due to the catalytic approach which regenerates the catalyst. As it is a fast-growing field, this review will be mainly focused on an overview of the recent advances concerning the development of organic and organometallic photoredox catalysts for the photoreticulation of multifunctional monomers for a rapid and efficient access to 3D polymer networks.

Enumeration of Chemical Isomers of Polycyclic Conjugated Hydrocarbons with Different Ring Sizes

1993 ◽  
Vol 48 (10) ◽  
pp. 1017-1025
Author(s):  
J. Brunvoll ◽  
B. N. Cyvin ◽  
S. J. Cyvin
Keyword(s):  
Organic Chemistry ◽  
Generating Functions ◽  
Computer Programming ◽  
Arbitrary Ring ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

Abstract Polygonal systems, corresponding to completely condensed polycyclic conjugated hydrocarbons with arbitrary ring sizes, are studied. For all the cases up to four rings inclusive, the numbers of CnHS isomers are reported, as well as for some classes of the systems with five rings. Explicit combinatorial expressions and the solutions in terms of generating functions are given in some cases. These solutions were corroborated and extended by computer programming. Chemical applications are reported with references to hydrocarbons which are known in organic chemistry.

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