|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM143519522 |
| 003 |
DE-627 |
| 005 |
20231223031054.0 |
| 007 |
tu |
| 008 |
231223s2004 xx ||||| 00| ||eng c |
| 028 |
5 |
2 |
|a pubmed24n0479.xml
|
| 035 |
|
|
|a (DE-627)NLM143519522
|
| 035 |
|
|
|a (NLM)14634999
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Preuss, M
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
|
| 264 |
|
1 |
|c 2004
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
|
| 338 |
|
|
|a Band
|b nc
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 05.04.2004
|
| 500 |
|
|
|a Date Revised 24.11.2003
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 1: 112-122, 2004
|
| 520 |
|
|
|a We present equilibrium geometries, vibrational modes, dipole moments, ionization energies, electron affinities, and optical absorption spectra of the DNA base molecules adenine, thymine, guanine, and cytosine calculated from first principles. The comparison of our results with experimental data and results obtained by using quantum chemistry methods show that in specific cases gradient-corrected density-functional theory (DFT-GGA) calculations using ultrasoft pseudopotentials and a plane-wave basis may be a numerically efficient and accurate alternative to methods employing localized orbitals for the expansion of the electron wave functions
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
7 |
|a Oligodeoxyribonucleotides
|2 NLM
|
| 650 |
|
7 |
|a Purines
|2 NLM
|
| 650 |
|
7 |
|a Pyrimidines
|2 NLM
|
| 650 |
|
7 |
|a DNA
|2 NLM
|
| 650 |
|
7 |
|a 9007-49-2
|2 NLM
|
| 700 |
1 |
|
|a Schmidt, W G
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Seino, K
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Furthmüller, J
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Bechstedt, F
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 1 vom: 15. Jan., Seite 112-22
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:25
|g year:2004
|g number:1
|g day:15
|g month:01
|g pages:112-22
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 25
|j 2004
|e 1
|b 15
|c 01
|h 112-22
|