SCOPUS 정보 검색 플랫폼

Journal of Molecular Modeling

Volumn 10, Issue 2, 2004, Pages 155-164

Optimization of parameters for semiempirical methods IV: Extension of MNDO, AM1 and PM3 to more main group elements

(1) Stewart, James J P a

a Stewart Computational Chemistry (United States)

Author keywords

AM1; MNDO; Parameter optimization; PM3; Semiempirical methods

Indexed keywords

ALKALI METAL; ANTIMONY; ARSENIC; BARIUM; BERYLLIUM; BISMUTH; BORON; CALCIUM; CESIUM; ELEMENT; GALLIUM; INDIUM; INERT GAS; LEAD; LITHIUM; MAGNESIUM; POTASSIUM; RADIOACTIVE ELEMENT; RUBIDIUM; SELENIUM; SODIUM; STRONTIUM; TELLURIUM; THALLIUM;

ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CHEMICAL PARAMETERS; COMPLEX FORMATION; CONTROLLED STUDY; CORRELATION FUNCTION; EMPIRICISM; GEOMETRY; HEAT; MATHEMATICAL ANALYSIS; NORMAL DISTRIBUTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION;

CHEMISTRY, INORGANIC; ELEMENTS; EMPIRICAL RESEARCH; METALS;

ILEX COOKII;

EID: 2542462121 PISSN: 16102940 EISSN: None Source Type: Journal
DOI: 10.1007/s00894-004-0183-z Document Type: Article

Times cited : (262)

References (44)

1
- 36849120328
- Pople JA, Santry DP, Segal GA (1965) J Chem Phys 43:S129-S135
- (1965) J. Chem. Phys. , vol.43
- Pople, J.A.¹ Santry, D.P.² Segal, G.A.³

2
- 36849100805
- Pople JA, Beveridge DL, Dobosh PA (1967) J Chem Phys 47:2026-2033
- (1967) J. Chem. Phys. , vol.47 , pp. 2026-2033
- Pople, J.A.¹ Beveridge, D.L.² Dobosh, P.A.³

3
- 24444468650
- Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899-4907
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 4899-4907
- Dewar, M.J.S.¹ Thiel, W.²

4
- 33847087937
- Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4907-4917
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 4907-4917
- Dewar, M.J.S.¹ Thiel, W.²

5
- 0842341771
- Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902-3909
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902-3909
- Dewar, M.J.S.¹ Zoebisch, E.G.² Healy, E.F.³ Stewart, J.J.P.⁴

6
- 84988129057
- Stewart JJP (1989) J Comput Chem 10:209-220
- (1989) J. Comput. Chem. , vol.10 , pp. 209-220
- Stewart, J.J.P.¹

7
- 84988073214
- Stewart JJP (1989) J Comput Chem 10:221-264
- (1989) J. Comput. Chem. , vol.10 , pp. 221-264
- Stewart, J.J.P.¹

8
- 84986525833
- Stewart JJP (1991) J Comput Chem 12:320-341
- (1991) J. Comput. Chem. , vol.12 , pp. 320-341
- Stewart, J.J.P.¹

9
- 33646660319
- MNDOC 2. QCPE No 438
- Thiel W (1982) MNDOC 2. QCPE No 438
- (1982)
- Thiel, W.¹

10
- 0000313347
- Dewar MJS, Rzepa HS (1978) J Am Chem Soc 100:777-784
- (1978) J. Am. Chem. Soc. , vol.100 , pp. 777-784
- Dewar, M.J.S.¹ Rzepa, H.S.²

11
- 33748811199
- Bock H, Ruppert K, Havlas Z, Fenske D (1990) Angew Chem Int Ed Engl 29:1042-1044
- (1990) Angew. Chem. Int. Ed. Engl. , vol.29 , pp. 1042-1044
- Bock, H.¹ Ruppert, K.² Havlas, Z.³ Fenske, D.⁴

12
- 37049075360
- Bock H, Näther C, Ruppert K (1992) J Chem Soc Chem Comm 765-766
- (1992) J. Chem. Soc. Chem. Comm. , pp. 765-766
- Bock, H.¹ Näther, C.² Ruppert, K.³

13
- 84913536475
- Anders E, Koch R, Freunscht P (1993) J Comput Chem 14:1301-1312
- (1993) J. Comput. Chem. , vol.14 , pp. 1301-1312
- Anders, E.¹ Koch, R.² Freunscht, P.³

14
- 0001242593
- Voityuk AA, Rösch N (2000) J Phys Chem A 104:4089-4094
- (2000) J. Phys. Chem. A , vol.104 , pp. 4089-4094
- Voityuk, A.A.¹ Rösch, N.²

15
- 0038762283
- Thiel W, Voityuk A (1996) J Phys Chem 100:616-629
- (1996) J. Phys. Chem. , vol.100 , pp. 616-629
- Thiel, W.¹ Voityuk, A.²

16
- 33646655362
- MOPAC2002 1.0. Fujitsu Ltd, Tokyo, Japan
- Stewart JJP (2002) MOPAC2002 1.0. Fujitsu Ltd, Tokyo, Japan
- (2002)
- Stewart, J.J.P.¹

17
- 0037075858
- Brothers EN, Merz KM (2002) J Phys Chem B 106:2779-2785
- (2002) J. Phys. Chem. B , vol.106 , pp. 2779-2785
- Brothers, E.N.¹ Merz, K.M.²

18
- 0001368266
- Dewar MJS, Healy EF, Kuhn DR, Holder AJ (1991) Organometallics 10:431-435
- (1991) Organometallics , vol.10 , pp. 431-435
- Dewar, M.J.S.¹ Healy, E.F.² Kuhn, D.R.³ Holder, A.J.⁴

19
- 0000967917
- Gardner P, Preston SR, Siertsema R, Steele F (1993) J Comput Chem 14:1523
- (1993) J. Comput. Chem. , vol.14 , pp. 1523
- Gardner, P.¹ Preston, S.R.² Siertsema, R.³ Steele, F.⁴

20
- 0003856812
- Structure data on free polyatomic molecules
- Landolt-Bornstein. Springer, Berlin
- Hirota E, Kuchitsu K, Lafferty WJ, Ramsey DA (1992) Structure data on free polyatomic molecules. Landolt-Bornstein. Springer, Berlin
- (1992)
- Hirota, E.¹ Kuchitsu, K.² Lafferty, W.J.³ Ramsey, D.A.⁴

21
- 0001249273
- Schulz A, Smith BJ, Radom L (1999) J Phys Chem A 103:7522-7527
- (1999) J. Phys. Chem. A , vol.103 , pp. 7522-7527
- Schulz, A.¹ Smith, B.J.² Radom, L.³

22
- 0034642264
- Stewart JJP (2000) J Mol Struct 556:59-67
- (2000) J. Mol. Struct. , vol.556 , pp. 59-67
- Stewart, J.J.P.¹

23
- 37049101110
- Perkins PG, Stewart JJP (1980) J Chem Soc Faraday Trans II 76:520-533
- (1980) J. Chem. Soc. Faraday Trans. II , vol.76 , pp. 520-533
- Perkins, P.G.¹ Stewart, J.J.P.²

24
- 0001173662
- Born M, von Kármán T (1912) Z Physik 13:297-309
- (1912) Z. Physik. , vol.13 , pp. 297-309
- Born, M.¹ von Kármán, T.²

25
- 0000675650
- Hutter MC, Reimers JR, Hush NS (1998) J Phys Chem B 102:8080-8090
- (1998) J. Phys. Chem. B , vol.102 , pp. 8080-8090
- Hutter, M.C.¹ Reimers, J.R.² Hush, N.S.³

26
- 0038791255
- Constants of diatomic molecules
- Linstrom PJ, Mallard WG (eds) NIST standard reference database number 69 National Institute of Standards and Technology, Gaithersburg, MD, 20899
- Huber KP, Herzberg G (2003) Constants of diatomic molecules. In: Linstrom PJ, Mallard WG (eds) NIST chemistry webbook, NIST standard reference database number 69. National Institute of Standards and Technology, Gaithersburg, MD, 20899
- (2003) NIST Chemistry Webbook
- Huber, K.P.¹ Herzberg, G.²

27
- 0002375242
- Dewar MJS, Grady GL, Healy EF (1987) Organometallics 6:186-189
- (1987) Organometallics , vol.6 , pp. 186-189
- Dewar, M.J.S.¹ Grady, G.L.² Healy, E.F.³

28
- 0000010526
- Dewar MJS, Jie C (1989) Organometallics 8:1544-1547
- (1989) Organometallics , vol.8 , pp. 1544-1547
- Dewar, M.J.S.¹ Jie, C.²

29
- 84986435995
- Davis LP, Guidry RM, Williams JR, Dewar MJS, Rzepa HS (1981) J Comput Chem 2:433-445
- (1981) J. Comput. Chem. , vol.2 , pp. 433-445
- Davis, L.P.¹ Guidry, R.M.² Williams, J.R.³ Dewar, M.J.S.⁴ Rzepa, H.S.⁵

30
- 0001529855
- Dewar MJS, Jie C, Zoebisch EG (1988) Organometallics 7:513-521
- (1988) Organometallics , vol.7 , pp. 513-521
- Dewar, M.J.S.¹ Jie, C.² Zoebisch, E.G.³

31
- 0000492208
- Dewar MJS, Healy EF (1983) J Comput Chem 4:542-551
- (1983) J. Comput. Chem. , vol.4 , pp. 542-551
- Dewar, M.J.S.¹ Healy, E.F.²

32
- 0000492208
- Dewar MJS, Healy EF (1983) J Comput Chem 4:542-551
- (1983) J. Comput. Chem. , vol.4 , pp. 542-551
- Dewar, M.J.S.¹ Healy, E.F.²

33
- 0002705529
- Dewar MJS, Rzepa HS (1978) J Am Chem Soc 100:58-67
- (1978) J. Am. Chem. Soc. , vol.100 , pp. 58-67
- Dewar, M.J.S.¹ Rzepa, H.S.²

34
- 0042725602
- Dewar MJS, Grady GL, Stewart JJP (1984) J Am Chem Soc 106:6771-6773
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 6771-6773
- Dewar, M.J.S.¹ Grady, G.L.² Stewart, J.J.P.³

35
- 0025384979
- Dewar MJS, Holder AJ (1990) Organometallics 9:508-511
- (1990) Organometallics , vol.9 , pp. 508-511
- Dewar, M.J.S.¹ Holder, A.J.²

36
- 0000277071
- Dewar MJS, Friedheim J, Grady G, Healy EF, Stewart JJP (1986) Organometallics 5:375-379
- (1986) Organometallics , vol.5 , pp. 375-379
- Dewar, M.J.S.¹ Friedheim, J.² Grady, G.³ Healy, E.F.⁴ Stewart, J.J.P.⁵

37
- 33845282250
- Dewar MJS, Jie C (1987) Organometallics 6:1486-1490
- (1987) Organometallics , vol.6 , pp. 1486-1490
- Dewar, M.J.S.¹ Jie, C.²

38
- 84988109763
- Dewar MJS, Healy EF, Stewart JJP (1984) J Comput Chem 5:358-362
- (1984) J. Comput. Chem. , vol.5 , pp. 358-362
- Dewar, M.J.S.¹ Healy, E.F.² Stewart, J.J.P.³

39
- 33947094791
- Dewar MJS, McKee ML, Rzepa HS (1978) J Am Chem Soc 100:3607-3607
- (1978) J. Am. Chem. Soc. , vol.100 , pp. 3607
- Dewar, M.J.S.¹ McKee, M.L.² Rzepa, H.S.³

40
- 0011123246
- Dewar MJS, Jie C (1989) J Mol Struct (Theochem) 187:1-13
- (1989) J. Mol. Struct. (Theochem) , vol.187 , pp. 1-13
- Dewar, M.J.S.¹ Jie, C.²

41
- 84988077118
- Dewar MJS, Reynolds CH (1986) J Comput Chem 7:140-143
- (1986) J. Comput. Chem. , vol.7 , pp. 140-143
- Dewar, M.J.S.¹ Reynolds, C.H.²

42
- 33751553495
- Dewar MJS, Yuan Y-C (1990) Inorg Chem 29:3881-3890
- (1990) Inorg. Chem. , vol.29 , pp. 3881-3890
- Dewar, M.J.S.¹ Yuan, Y.-C.²

43
- 84986492508
- Dewar MJS, Rzepa HS (1983) J Comput Chem 4:158-169
- (1983) J. Comput. Chem. , vol.4 , pp. 158-169
- Dewar, M.J.S.¹ Rzepa, H.S.²

44
- 0000900535
- Dewar MJS, Holloway MK, Grady GL, Stewart JJP (1985) Organometallics 4:1973-1980
- (1985) Organometallics , vol.4 , pp. 1973-1980
- Dewar, M.J.S.¹ Holloway, M.K.² Grady, G.L.³ Stewart, J.J.P.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.