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2011, 2, ISBN 9048138612, 674
This is the first textbook on Computational Chemistry to genuinely cover the basics. This corrected second edition contains new material which includes solvent... 
Chemistry | Mathematics | Numerical analysis | Theoretical and Computational Chemistry | Computer Applications in Chemistry | Organic Chemistry
eBook
Canadian journal of chemistry, ISSN 0008-4042, 2019, Volume 97, Issue 2, pp. 154 - 161
Building on earlier computational work by Radom and Rasmussen, the author found a smaller candidate (C 17 H 16 ) for a hydrocarbon with a planar... 
planar carbon | carbone tétracoordonné planaire | calculs ab initio | ab initio calculations | planar tetracoordinate carbon | carbone planaire | Planar tetracoordinate carbon | Planar carbon | Ab initio calculations | DENSITY | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | FAMILY | Hydrocarbons | Chemical research | Research
Journal Article
2016, 3rd ed. 2016., ISBN 9783319309163
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts... 
Chemistry | Chemical engineering | Chemistry, Physical and theoretical | Chemometrics
Web Resource
2016, 3rd ed. 2016., ISBN 9783319309163
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts... 
Chemistry | Chemical engineering | Chemistry, Physical and theoretical | Chemometrics
Web Resource
08/2011, 2nd ed., ISBN 9048138612
Annotation This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of... 
Chemistry, Physical And Theoretical | Chemistry | Quantum Chemistry | Science | Molecular Structure
Web Resource
10/2010, ISBN 9048177804
Annotation The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating.... 
Molecules | Science
Web Resource
10/2010, ISBN 9048177804
Annotation The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating.... 
Molecules | Science
Web Resource
2008, 1. Aufl., ISBN 9781402069727, 287
The aim of this book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. Some of these compounds,... 
Molecules | Chemistry | Models | Computer simulation | Chemical models | Theoretical and Computational Chemistry | Simulation and Modeling | Organic Chemistry
eBook
Canadian journal of chemistry, ISSN 1480-3291, 2014, Volume 92, Issue 5, pp. 378 - 385
Reactions of bowtiene (tricyclo[5.3.0.0 ]decapentaene, cyclobuta[1,2:3,4]dicyclopentene, bicyclopentadienylene, a tricyclic analogue of [10]annulene), in the... 
calculs de théorie de la fonctionnelle de la densité (DFT) | tricyclo[5.3.0.0 | bowtiene | decapentaene | décapentaene | 2,6 | DFT calculations | stability | rearrangement | stabilité | Bowtiene | Stability | Rearrangement | Computational chemistry | Usage | Research | Chemical structure
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2005, Volume 109, Issue 43, pp. 9827 - 9830
A strongly twisted, as yet unknown, alkene, orthogonene (tetracyclo[8,2,2,02,7,03,10]tetradecene-2(3)), was computationally reinvestigated:  earlier work had... 
DISTORTION | DFT | DIRADICALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | SYSTEMS | DENSITY-FUNCTIONAL THEORY | MOLECULES | Oxidation-reduction reaction | Research | Chemical properties | Structure | Carbon compounds | Olefins
Journal Article
Rapid Communications in Mass Spectrometry, ISSN 0951-4198, 05/2007, Volume 21, Issue 10, pp. 1669 - 1679
Journal Article
2011, ISBN 9048138604
For some purposes solution-phase computations are necessary, e.g. for understanding certain reactions, and for the prediction of pK a in solution. For... 
Theoretical and Computational Chemistry | Chemistry | Computer Applications in Chemistry | Organic Chemistry
Book Chapter
2011, ISBN 9048138604
The potential energy surface (PES) is a central concept in computational chemistry. A PES is the relationship – mathematical or graphical – between the energy... 
Theoretical and Computational Chemistry | Chemistry | Computer Applications in Chemistry | Organic Chemistry
Book Chapter
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