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| 001 | 14727 | ||
| 005 | 20251219152206.0 | ||
| 008 | 000814s2001 nyua 001 0 eng | ||
| 010 | _a00063341 | ||
| 020 |
_a0471333689 _q(cloth : alkaline paper) |
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| 020 |
_a9780471333685 _q(cloth : alkaline paper) |
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| 040 |
_aDLC _beng _cDLC _dUKM _dC#P _dAGL _dCOU _dIOJ _dBAKER _dYDXCP _dBTCTA _dLVB _dOCLCG _dIG# _dCIT _dSTF _dOCLCQ _dZWZ _dBDX _dOCLCQ _dOCLCF _dOCLCO _dP4I _dBAUN _erda |
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| 041 | 0 | _aeng | |
| 049 | _aBAUN_MERKEZ | ||
| 050 | 0 | 4 |
_aQD39.3.M3 _bY68 2001 |
| 100 | 1 |
_aYoung, David C., _d1964- _eaut _996895 |
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| 245 | 1 | 0 |
_aComputational chemistry : _ba practical guide for applying techniques to real world problems / _cDavid C. Young. |
| 264 | 1 |
_aNew York : _bWiley, _c[2001] |
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| 264 | 4 | _c©2001 | |
| 300 |
_axxiv, 381 pages : _billustrations ; _c25 cm. |
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| 336 |
_aunspecified _bzzz _2rdacontent |
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| 337 |
_aunmediated _bn _2rdamedia |
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| 338 |
_avolume _bnc _2rdacarrier |
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| 500 | _aIncludes index. | ||
| 504 | _aIncludes bibliographical references and index. | ||
| 505 | 0 | 0 |
_tBasic topics _t-- Fundamental principles _t-- Ab initio methods _t-- Semiempirical methods _t-- Density functional theory _t-- Molecular mechanics _t-- Molecular dynamics and Monto Carlo simulations _t-- Predicting molecular geometry _t-- Constructing a Z-matrix _t-- Using existing basis sets _t-- Molecular vibrations _t-- Population analysis _t-- Other chemical properties _t-- Importance of symmetry _t-- Efficient use of computer resources _t-- How to conduct a computational research project _t-- Advanced topics _t-- Finding transition structures _t-- Reaction coordinates _t-- Reaction rates _t-- Potential energy surfaces _t-- Conformation searching _t-- Fixing self-consistent field convergence problems _t-- QM/MM _t-- Solvation _t-- Electronic excited states _t-- Size consistency _t-- Spin contamination _t-- Basis of customization _t-- Force field customization _t-- Structure-property relationships _t-- Computing NMR chemical shifts _t-- Nonlinear optical properties _t-- Relativistic effects _t-- Band structures _t-- Mesoscale methods _t-- Synthesis route prediction _t-- Applications _t-- Computational chemist's view of the periodic table _t-- Biomolecules _t-- Simulating liquids _t-- Polymers _t-- Solids and surfaces. |
| 650 | 0 |
_aChemistry _xMathematics. _992691 |
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| 650 | 0 |
_aChemistry _xData processing. _9104160 |
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| 650 | 0 |
_aChemistry _xComputer simulation. |
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| 900 | _bsatın | ||
| 942 |
_2lcc _cKT |
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| 999 |
_c12603 _d12603 |
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