Recent advances in QM and QM/MM methods

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 2660, Issue , 2003, Pages 75-83

  Gordon, Mark S ^a   Schmidt, Michael W ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; SOLVENTS;

MODEL POTENTIAL; QM/MM METHOD; SCALABLE IMPLEMENTATION; SOLVENT EFFECTS; SURFACE SCIENCE;

QUANTUM CHEMISTRY;

EID: 33646705125     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/3-540-44864-0_8     Document Type: Article

References (25)

1. Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., Windus, T.L., Dupuis, M., Montgomery, J.A.: J. Comput. Chem. 14, 1347-1363 (1993).
2. Ivanic, J., Ruedenberg, K.: Theoret. Chem. Acc. 106, 339-351 (2001).
3. Schmidt, M.W., Gordon, M.S.: Annu. Rev. Phys. Chem. 49, 233-266 (1998).
4. a) Bytautas, L., Ruedenberg, K.: Mol. Phys., 100, 757-781 (2002).
5. b) Ivanic, J., Ruedenberg, K.: Theoret. Chem. Accts., 107, 220-228 (2002).
6. Ivanic, J., Ruedenberg, K.: J. Comp. Chem., in press.
7. Ivanic, J.: J. Chem. Phys., submitted.
8. Gordon, M.S., Schmidt, M.W., Chaban, G.M., Glaesemann, K.R., Stevens, W.J., Gonzalez, C.: J. Chem. Phys. 110, 4199-4207 (1999).
9. Piecuch, P., Kucharski, S.A., Kowalski, K., Musial, M.: Comput. Phys. Commun., 149, 71-96 (2002).
10. Nieplocha, J., Harrison, R.J., Littlefield, R.J.: Proc. Supercomputing '94, 340-349 (1994).
11. Fletcher, G.D., Schmidt, M.W., Bode, B.M., Gordon, M.S.: Comput. Phys. Commun. 128, 190-200 (2000).
12. Fletcher, G.D., Schmidt, M.W., Gordon, M.S.: Adv. Chem. Phys., 110, 267-294 (1999).
13. Kudo, T., Gordon, M.S.: J. Phys. Chem. A, 105, 11276-11284 (2001).
14. Fletcher, G.D., Gordon, M.S., Bell, R.S.: Theoret. Chem. Accts., 107, 57-70 (2002).
15. Umeda, H., Koseki, S., Nagashima, U., Schmidt, M.W.: J. Comput. Chem., 22, 1243-1251 (2001).
16. Windus, T.L., Schmidt, M.W., Gordon, M.S.: Theoret. Chim. Acta 89, 77-88 (1994).
17. Fletcher, G.D.: to be published.
18. Gan, Z., Alexeev, Y., Kendall, R.A., Gordon, M.S.: J. Chem. Phys., in press.
19. Olson, R.M., Fedorov, D.G., Schmidt, M.W., Gordon, M.S.: to be published.
20. Gordon, M.S., Freitag, M.A., Bandyopadhyay, P., Jensen, J.H., Kairys, V., Stevens, W.J.: J. Phys. Chem. A, 105, 293-307 (2001).
21. Adamovic, I., Freitag, M.A., Gordon, M.S.: J. Chem. Phys., in press.
22. Kairys, V., Jensen, J.H.: J. Phys. Chem. A, 104, 6656-6665 (2000).
23. Day, P.N., Pachter, R., Gordon, M.S., Merrill, G.N.: J. Chem. Phys., 112, 2063-2073 (2000).
24. Netzloff, H.M., Gordon, M.S.: to be published.
25. Shoemaker, J., Burggraf, L.W., Gordon, M.S.: J. Chem. Phys., 112, 2994-3005 (2000).