| 000 | 02459cam a22004097a 4500 | ||
|---|---|---|---|
| 003 | CUTN | ||
| 005 | 20250516153502.0 | ||
| 008 | 090413s2009 gw a b 001 0 eng d | ||
| 020 | _a9789048126866 | ||
| 020 | _a904812686X | ||
| 020 | _a9789048126873 (eISBN) | ||
| 020 | _a9048126878 (eISBN) | ||
| 041 | _aEnglish | ||
| 042 | _alccopycat | ||
| 082 |
_a541.28 _bLES |
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| 084 |
_aVC 6100 _2rvk |
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| 245 | 0 | 0 |
_aPractical aspects of computational chemistry : _bmethods, concepts and applications / _cJerzy Leszczynski, Manoj K. Shukla, editors. |
| 260 |
_aHeidelberg ; _aNew York : _bSpringer, _cc2009. |
||
| 300 |
_axvii, 465 p. : _bill. (some col.) ; _c15.6 x 2.69 x 23.39 cm |
||
| 504 | _aIncludes bibliographical references and index. | ||
| 520 | _aPractical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads. | ||
| 650 | 0 | _aChemistry, Physical and theoretical | |
| 650 | 0 | 7 | _aComputational chemistry. |
| 650 | 0 | _xData processing. | |
| 650 | 0 | 7 |
_2swd _94 |
| 700 | 1 | _aLeszczynski, Jerzy, | |
| 700 | 1 | _aShukla, Manoj. | |
| 700 | 1 | _d1949- | |
| 856 | 4 | 1 | _uhttp://www.loc.gov/catdir/enhancements/fy1108/2009926517-t.html |
| 856 | 4 | 2 | _uhttp://www.loc.gov/catdir/enhancements/fy1108/2009926517-d.html |
| 856 | 4 | 1 | _3Table of contents only |
| 856 | 4 | 2 | _3Publisher description |
| 906 |
_a7 _bcbc _ccopycat _d2 _encip _f20 _gy-gencatlg |
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| 942 |
_2ddc _cBOOKS |
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| 999 |
_c44292 _d44292 |
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