-
1
-
-
2942590732
-
Exploiting tumour hypoxia in cancer treatment
-
(a) Brown, J. M., and Wilson, W. R. (2004) Exploiting tumour hypoxia in cancer treatment. Nat. Rev. Cancer 4, 437-447.
-
(2004)
Nat. Rev. Cancer
, vol.4
, pp. 437-447
-
-
Brown, J.M.1
Wilson, W.R.2
-
2
-
-
0033405294
-
The hypoxic cell: A target for selective cancer therapy - Eighteenth Bruce F. Cain Memorial Award lecture
-
(b) Brown, J. M. (1999) The hypoxic cell: a target for selective cancer therapy - Eighteenth Bruce F. Cain Memorial Award lecture. Cancer Res. 59, 5863-5870.
-
(1999)
Cancer Res.
, vol.59
, pp. 5863-5870
-
-
Brown, J.M.1
-
3
-
-
0033653205
-
Tirapazamine: A bioreductive anticancer drug that exploits tumour hypoxia
-
(c) Denny, W. A., and Wilson, W. R. (2000) Tirapazamine: a bioreductive anticancer drug that exploits tumour hypoxia. Expert Opin. Invest. Drugs 9, 2889-2901.
-
(2000)
Expert Opin. Invest. Drugs
, vol.9
, pp. 2889-2901
-
-
Denny, W.A.1
Wilson, W.R.2
-
4
-
-
0024408986
-
Blood flow, oxygen and nutrient supply, and metabolic microenvironment of human tumors: A review
-
(d) Vaupel, P., Kallinowski, F., and Okunieff, P. (1989) Blood flow, oxygen and nutrient supply, and metabolic microenvironment of human tumors: a review. Cancer Res. 49, 6449-6465. (Pubitemid 20008770)
-
(1989)
Cancer Research
, vol.49
, Issue.23
, pp. 6449-6465
-
-
Vaupel, P.1
Kallinowski, F.2
Okunieff, P.3
-
5
-
-
0010313514
-
Tumor Hypoxia: Challenges for Cancer Chemotherapy
-
(Waring, M. J., and Ponder, B. A. J., Eds.) Kluwer Academic: Lancaster, PA
-
(e) Wilson, W. R. (1992) Tumor Hypoxia: Challenges for Cancer Chemotherapy, in The Search for New Anticancer Drugs, (Waring, M. J., and Ponder, B. A. J., Eds.) Kluwer Academic: Lancaster, PA.
-
(1992)
The Search for New Anticancer Drugs
-
-
Wilson, W.R.1
-
6
-
-
0022493495
-
SR-4233: A new bioreductive agent with high selective toxicity for hypoxic mammalian cells
-
(f) Zeman, E. M., Brown, J. M., Lemmon, M. J., Hirst, V. K., and Lee, W. W. (1986) SR-4233: a new bioreductive agent with high selective toxicity for hypoxic mammalian cells. Int. J. Radiat. Oncol. Biol. Phys. 12, 1239-1242. (Pubitemid 16055893)
-
(1986)
International Journal of Radiation Oncology Biology Physics
, vol.12
, Issue.7
, pp. 1239-1242
-
-
Zeman, E.M.1
Brown, J.M.2
Lemmon, M.J.3
-
7
-
-
0023929181
-
Molecular mechanisms for the hypoxia-dependent activation of 3-amino-1,2,4-benzotriazine-1,4-dioxide (SR 4233)
-
Laderoute, K. (1988) Molecular mechanisms for the hypoxia-dependent activation of 3-amino-1,2,4-benzotriazine-1,4-dioxide (SR 4233). Biochem. Pharmacol. 37, 1487-1495.
-
(1988)
Biochem. Pharmacol.
, vol.37
, pp. 1487-1495
-
-
Laderoute, K.1
-
8
-
-
0023929181
-
Molecular mechanisms for the hypoxia-dependent activation of 3-amino-1,2,4-benzotriazine-1,4-dioxide (SR 4233)
-
DOI 10.1016/0006-2952(88)90010-X
-
Laderoute, K. L., Wardman, P., and Rauth, M. (1988) Molecular mechanisms for the hypoxia-dependent activation of 3-amino-1,2,4- benzotriazine-1, 4-dioxide (SR 4233). Biochem. Pharmacol. 37, 1487-1495. (Pubitemid 18093342)
-
(1988)
Biochemical Pharmacology
, vol.37
, Issue.8
, pp. 1487-1495
-
-
Laderoute, K.1
Wardman, P.2
Rauth, M.3
-
9
-
-
0029931346
-
Chemical properties which control selectivity and efficacy of aromatic N-oxide bioreductive drugs
-
Wardman, P., Priyadarsini, K. I., Dennis, M. F., Everett, S. A., Naylor, M. A., Patel, K. B., Stratford, I. J., Stratford, M. R. L., and Tracy, M. (1996) Chemical properties which control selectivity and efficacy of aromatic N-oxide bioreductive drugs. Br. J. Cancer 74, S70-S74. (Pubitemid 26237931)
-
(1996)
British Journal of Cancer
, vol.74
, Issue.SUPPL. XXVII
-
-
Wardman, P.1
Priyadarsini, K.I.2
Dennis, M.F.3
Everett, S.A.4
Naylor, M.A.5
Patel, K.B.6
Stratford, I.J.7
Stratford, M.R.L.8
Tracy, M.9
-
10
-
-
0029959194
-
The one-electron reduction potential of 3-amino-1,2,4-benzotriazine l,4-dioxide (tirapazamine): A hypoxia-selective bioreductive drug
-
Priyadarsini, K. I., Tracy, M., and Wardman, P. (1996) The one-electron reduction potential of 3-amino-1,2,4-benzotriazine 1,4-dioxide (tirapazamine): a hypoxia-selective bioreductive drug. Free Radical Res. 25, 393-399. (Pubitemid 26379055)
-
(1996)
Free Radical Research
, vol.25
, Issue.5
, pp. 393-399
-
-
Priyadarsini, K.I.1
Tracy, M.2
Wardman, P.3
-
11
-
-
0026047102
-
Microsomal Reduction of 3-Amino-1,2,4- Benzotriazine 1,4-Dioxide to a free Radical
-
Lloyd, R. V., Duling, D. R., Rumyanseva, G. V., Mason., R. P., and Bridson, P. K. (1991) Microsomal Reduction of 3-Amino-1,2,4- Benzotriazine 1,4-Dioxide to a free Radical. Mol. Pharmacol. 40, 440-445.
-
(1991)
Mol. Pharmacol.
, vol.40
, pp. 440-445
-
-
Lloyd, R.V.1
Duling, D.R.2
Rumyanseva, G.V.3
Mason, R.P.4
Bridson, P.K.5
-
12
-
-
0034672640
-
Electron Paramagnetic Resonance Spectrometry Evidence for Bioreduction of Tirapazamine to Oxidising Free Radicals under Anaerobic Conditions
-
Patterson, L. H., and Taiwo, F. A. (2000) Electron Paramagnetic Resonance Spectrometry Evidence for Bioreduction of Tirapazamine to Oxidising Free Radicals Under Anaerobic Conditions. Biochem. Pharmacol. 60, 1933-1935.
-
(2000)
Biochem. Pharmacol.
, vol.60
, pp. 1933-1935
-
-
Patterson, L.H.1
Taiwo, F.A.2
-
13
-
-
0029959898
-
DNA cleavage by the antitumor agent 3-amino-1,2,4-benzotriazine 1,4-dioxide (SR4233): Evidence for involvement of hydroxyl radical
-
DOI 10.1021/ja9510774
-
Daniels, J. S., and Gates, K. S. (1996) DNA cleavage by the antitumor agent 3-amino-1,2,4-benzotrizaine 1,4-dioxide (SR4233): evidence for involvement of hydroxyl radical. J. Chem. Soc. 118, 3380-3385. (Pubitemid 26145092)
-
(1996)
Journal of the American Chemical Society
, vol.118
, Issue.14
, pp. 3380-3385
-
-
Daniels, J.S.1
Gates, K.S.2
-
14
-
-
0033607196
-
Reaction of the hypoxia-selective antitumor agent tirapazamine with a C1′-radical in single-stranded and double-stranded DNA: The drug and its metabolites can serve as surrogates for molecular oxygen in radical-mediated DNA damage reactions
-
Hwang, J. -T., Greenberg, M., Fuchs, T., and Gates, K. S. (1999) Reaction of the hypoxia-selective antitumor agent tirapazamine with a C1′-radical in single-stranded and double-stranded DNA: the drug and its metabolites can serve as surrogates for molecular oxygen in radical-mediated DNA damage reactions. Biochemistry 38, 14248-14255.
-
(1999)
Biochemistry
, vol.38
, pp. 14248-14255
-
-
Hwang, J.-T.1
Greenberg, M.2
Fuchs, T.3
Gates, K.S.4
-
15
-
-
0035847180
-
3-amino-1,2,4-benzotriazine 4-oxide: Characterization of a new metabolite arising from bioreductive processing of the antitumor agent 3-amino-1,2,4-benzotriazine 1,4-dioxide (tirapazamine)
-
DOI 10.1021/jo001232j
-
Fuchs, T., Chowdhury, G., Barnes, C. L., and Gates, K. S. (2001) 3-amino-1,2,4-benzotriazine 4-oxide: characterization of a new metabolite arising from bioreductive processing of the antitumor agent 3-amino-1,2,4- benzotrizine 1,4-dioxide (Tirapazamine). J. Org. Chem. 66, 107-114. (Pubitemid 32057846)
-
(2001)
Journal of Organic Chemistry
, vol.66
, Issue.1
, pp. 107-114
-
-
Fuchs, T.1
Chowdhury, G.2
Barnes, C.L.3
Gates, K.S.4
-
16
-
-
0037009278
-
Oxidative DNA base damage by the antitumor agent 3-amino-1,2,4- benzotriazine 1,4-dioxide (tirapazamine)
-
DOI 10.1016/S0960-894X(02)00468-7, PII S0960894X02004687
-
Kotandeniya, D., Ganley, B., and Gates, K. S. (2002) Oxidative DNA base damage by the antitumor agent 3-amino-1,2,4-benzotriazine 1,4-dioxide (Tirapazamine). Bioorg. Med. Chem. Lett. 12, 2325-2329. (Pubitemid 34879859)
-
(2002)
Bioorganic and Medicinal Chemistry Letters
, vol.12
, Issue.17
, pp. 2325-2329
-
-
Kotandeniya, D.1
Ganley, B.2
Gates, K.S.3
-
17
-
-
0141757434
-
DNA base damage by the antitumor agent 3-amino-1,2,4-benzotriazine 1,4-dioxide (tirapazamine)
-
DOI 10.1021/ja0352146
-
Birincioglu, M., Jaruga, P., Chowdhury, G., Rodriguez, H., Dizdaroglu, M., and Gates, K. S. (2003) DNA base damage by the antitumor agent 3-amino-1,2,4-benzotrizine 1,4-dioxide (Tirapazamine). J. Chem. Soc. 125, 11607-11615. (Pubitemid 37210109)
-
(2003)
Journal of the American Chemical Society
, vol.125
, Issue.38
, pp. 11607-11615
-
-
Birincioglu, M.1
Jaruga, P.2
Chowdhury, G.3
Rodriguez, H.4
Dizdaroglu, M.5
Gates, K.S.6
-
18
-
-
0042348003
-
A mass spectrometry study of tirapazamine and its metabolites: Insights into the mechanism of metabolic transformations and the characterization of reaction intermediates
-
DOI 10.1016/S1044-0305(03)00334-9
-
Zagorevski, D., Yuan, Y., Fuchs, T., Gates, K. S., Song, M., Breneman, C., and Greenlief, C. M. (2003) A mass spectrometry study of tirapazamine and its metabolites: insights into the mechanism of metabolic transformations and the characterization of reaction intermediates. J. Am. Soc. Mass Spectrom. 14, 881-892. (Pubitemid 36904260)
-
(2003)
Journal of the American Society for Mass Spectrometry
, vol.14
, Issue.8
, pp. 881-892
-
-
Zagorevskii, D.1
Song, M.2
Breneman, C.3
Yuan, Y.4
Fuchs, T.5
Gates, K.S.6
Greenlief, C.M.7
-
19
-
-
35548981413
-
2
-
DOI 10.1021/ja074432m
-
Chowdhury, G., Junnutula, V., Daniels, J. S., Greenberg, M. M., and Gates, K. S. (2007) DNA strand damage product analysis provides evidence that the tumor cell-specific cytotoxin tirapazamine produces hydroxyl radical and acts as a surrogate for O2. J. Chem. Soc. 129, 12870-12877. (Pubitemid 350004499)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.42
, pp. 12870-12877
-
-
Chowdhury, G.1
Junnotula, V.2
Daniels, J.S.3
Greenberg, M.M.4
Gates, K.S.5
-
20
-
-
84855834317
-
Strand Cleavage by the phenazine di-N-oxide natural product myxin under both aerobic and anaerobic conditions
-
Chowdhury, G., Sarkar, U., Pullen, S., Wilson, W. R., Rajapakse, A., Fuchs-Knotts, T., and Gates, K. S. (2012) Strand Cleavage by the phenazine di-N-oxide natural product myxin under both aerobic and anaerobic conditions. Chem. Res. Toxicol. 25, 197-206.
-
(2012)
Chem. Res. Toxicol.
, vol.25
, pp. 197-206
-
-
Chowdhury, G.1
Sarkar, U.2
Pullen, S.3
Wilson, W.R.4
Rajapakse, A.5
Fuchs-Knotts, T.6
Gates, K.S.7
-
21
-
-
0037460188
-
Activation of 3-amino-1,2,4-benzotriazine 1,4-dioxide antitumor agents to oxidizing species following their one-electron reduction
-
DOI 10.1021/ja0209363
-
Anderson, R. F., Shinde, S. S., Hay, M. P., Gamage, S. A., and Denny, W. A. (2003) Activation of 3-amino-1,2,4-benzotriazine 1,4- dioxide antitumor agents to oxidizing species following their one-electron reduction. J. Chem. Soc. 125, 748-756. (Pubitemid 36109936)
-
(2003)
Journal of the American Chemical Society
, vol.125
, Issue.3
, pp. 748-756
-
-
Anderson, R.F.1
Shinde, S.S.2
Hay, M.P.3
Gamage, S.A.4
Denny, W.A.5
-
23
-
-
77649287770
-
Characterization of radicals formed following enzymatic reduction of 3-substituted analogues of the hypoxia-selective cytotoxin 3-amino-1,2,4- benzotriazine 1,4-dioxide (tirapazamine)
-
Shinde, S. S., Maroz, A., Hay, M. P., Patterson, A. V., Denny, W. A., and Anderson, R. F. (2010) Characterization of radicals formed following enzymatic reduction of 3-substituted analogues of the hypoxia-selective cytotoxin 3-amino-1,2,4-benzotriazine 1,4-dioxide (tirapazamine). J. Am. Chem. Soc. 132, 2591-2599.
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 2591-2599
-
-
Shinde, S.S.1
Maroz, A.2
Hay, M.P.3
Patterson, A.V.4
Denny, W.A.5
Anderson, R.F.6
-
24
-
-
19744380109
-
Theoretical study of the mechanism of hydroxyl radical release from tirapazamine's undergoing enzymatic catalysis
-
(a) Li, L.-C., Zha, D., Zhu, Y.-Q., Xu, M.-H., and Wong, N.-B. (2005) Theoretical study of the mechanism of hydroxyl radical release from tirapazamine's undergoing enzymatic catalysis. Chem. Phys. Lett. 408, 329-334.
-
(2005)
Chem. Phys. Lett.
, vol.408
, pp. 329-334
-
-
Li, L.-C.1
Zha, D.2
Zhu, Y.-Q.3
Xu, M.-H.4
Wong, N.-B.5
-
25
-
-
84858669935
-
-
note
-
(b) Li et al. also studied the reactions of 5 and 6 to 3- amino-1,2,4-benzotriazine by another reduction/protonation/homolysis sequence.
-
-
-
-
26
-
-
84858665825
-
Electron and spindensity analysis of tirapazamine reduction chemistry
-
DOI: 10.1021/tx2005458
-
Yin, J., Glaser, R., and Gates, K. S. (2012) Electron and spindensity analysis of tirapazamine reduction chemistry. Chem. Res. Toxicol., DOI: 10.1021/tx2005458.
-
(2012)
Chem. Res. Toxicol.
-
-
Yin, J.1
Glaser, R.2
Gates, K.S.3
-
28
-
-
0029103994
-
Carbon - Hydrogen bonds of DNA sugar units as targets for chemical nucleases and drugs
-
(b) Pratviel, G., Bernadou, J., and Meunier, B. (1995) Carbon - hydrogen bonds of DNA sugar units as targets for chemical nucleases and drugs. Angew. Chem., Int. Ed. Engl. 34, 746-769.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 746-769
-
-
Pratviel, G.1
Bernadou, J.2
Meunier, B.3
-
29
-
-
4444339833
-
Oxidative DNA damage and disease: Induction, repair and significance
-
DOI 10.1016/j.mrrev.2003.11.001, PII S138357420300139X
-
(c) Evans, M. D., Dizdaroglu, M., and Cooke, M. S. (2004) Oxidative DNA damage and disease: induction, repair and significance. Mutat. Res. 567, 1-61. (Pubitemid 39162992)
-
(2004)
Mutation Research - Reviews in Mutation Research
, vol.567
, Issue.1
, pp. 1-61
-
-
Evans, M.D.1
Dizdaroglu, M.2
Cooke, M.S.3
-
30
-
-
0022528195
-
Identification of two major reduction products of the hypoxic cell toxin 3-amino-1,2,4-benzotriazine-1,4-dioxide
-
DOI 10.1016/0006-2952(86)90448-X
-
Laderoute, K. R., and Rauth, A. M. (1986) Identification of two major reduction products of the hypoxic cell toxin 3-amino-1,2,4- benzotriazine-1,4- dioxide. Biochem. Pharmacol. 35, 3417-3420. (Pubitemid 16001459)
-
(1986)
Biochemical Pharmacology
, vol.35
, Issue.19
, pp. 3417-3420
-
-
Laderoute, K.R.1
Rauth, A.M.2
-
31
-
-
0032499788
-
Reexamination of the mechanism of hydroxyl radical adducts formed from the reaction between familial amyotrophic lateral sclerosis-associated Cu,Zn superoxide dismutase mutants and H2O2
-
Singh, R. J., Karoui, H., Gunther, M. R., Beckman, J. S., Mason, P. P., and Kalyanaraman, B. (1998) Reexamination of the mechanism of hydroxyl radical adducts formed from the reaction between familial amyotrophic lateral sclerosis-associated Cu,Zn superoxide dismutase mutants and H2O2. Proc. Natl. Acad. Sci. U.S.A. 95, 6675-6680.
-
(1998)
Proc. Natl. Acad. Sci. U.S.A.
, vol.95
, pp. 6675-6680
-
-
Singh, R.J.1
Karoui, H.2
Gunther, M.R.3
Beckman, J.S.4
Mason, P.P.5
Kalyanaraman, B.6
-
32
-
-
84858669934
-
-
note
-
A nonpolar dehydration reaction could involve a concerted elimination if both bond homolyses required high activation energies. Since the N-OH homolysis requires relatively little activation energy, a concerted mechanism does not provide an energetic benefit but would only add an entropic burden.
-
-
-
-
33
-
-
70450206724
-
-
revision B.01, Gaussian, Inc., Wallingford, CT
-
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J. A., Jr., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, J. M., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, O., Foresman, J. B., Ortiz, J. V., Cioslowski, J., and Fox, D. J. (2009) Gaussian 09, revision B.01, Gaussian, Inc., Wallingford, CT.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
34
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. (1993) Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
35
-
-
0033235336
-
Nobel lecture: Quantum chemical models
-
(a) Pople, J. A. (1999) Nobel lecture: Quantum chemical models. Rev. Mod. Phys. 71, 1267-1274.
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1267-1274
-
-
Pople, J.A.1
-
36
-
-
84987059635
-
Møller-Plesset theory for atomic ground-state energies
-
(b) Binkley, J. S., and Pople, J. A. (1975) Møller-Plesset theory for atomic ground-state energies. Int. J. Quantum Chem. 9, 229-236.
-
(1975)
Int. J. Quantum Chem.
, vol.9
, pp. 229-236
-
-
Binkley, J.S.1
Pople, J.A.2
-
37
-
-
0043108645
-
Application of quadratic ci with singles, doubles, and triples (OCISDT): An attractive alternative to CCSDT
-
He., Z., Kraka, E., and Cremer, D. (1996) Application of quadratic CI with singles, doubles, and triples (QCISDT): an attractive alternative to CCSDT. Int. J. Quantum Chem. 57, 157-172. (Pubitemid 126530384)
-
(1996)
International Journal of Quantum Chemistry
, vol.57
, Issue.2
, pp. 157-172
-
-
He, Z.1
Kraka, E.2
Cremer, D.3
-
38
-
-
0011870449
-
Electron and spin density analysis of spin-projected unrestricted Hartree-Fock density matrixes of radicals
-
Glaser, R., and Choy, G. S.-C. (1993) Electron and spin density analysis of spin-projected unrestricted Hartree-Fock density matrixes of radicals. J. Phys. Chem. 97, 3188-3198.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 3188-3198
-
-
Glaser, R.1
Choy, G.S.-C.2
-
39
-
-
36148969732
-
Stabilities and spin distributions of benzannulated benzyl radicals
-
Sui, Y., Glaser, R., Sarkar, U., and Gates, K. (2007) Stabilities and spin distributions of benzannulated benzyl radicals. J. Chem. Theory Comput. 3, 1091-1099.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1091-1099
-
-
Sui, Y.1
Glaser, R.2
Sarkar, U.3
Gates, K.4
-
40
-
-
46349104900
-
Electronic structures and spin topologies of γ-picoliniumyl radicals. A study of the homolysis of N-methyl-γ-picolinium and of benzo-, dibenzo-, and naphthoannulated analogs
-
Glaser, R., Sui, Y., Sarkar, U., and Gates, K. (2008) Electronic structures and spin topologies of γ-picoliniumyl radicals. A study of the homolysis of N-methyl-γ-picolinium and of benzo-, dibenzo-, and naphthoannulated analogs. J. Phys. Chem. A 112, 4800-4814.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 4800-4814
-
-
Glaser, R.1
Sui, Y.2
Sarkar, U.3
Gates, K.4
-
41
-
-
0003004791
-
Do You Have SCF Stability and Convergence Problems?
-
(O' gretir, C., and Csizmadia, I. G., Eds.) Kluwer Academic, The Netherlands
-
Schlegel, H. B., and McDouall, J. J. (1991) Do You Have SCF Stability and Convergence Problems? in Computational Advances in Organic Chemistry (O' gretir, C., and Csizmadia, I. G., Eds.) pp 167-185, Kluwer Academic, The Netherlands.
-
(1991)
Computational Advances in Organic Chemistry
, pp. 167-185
-
-
Schlegel, H.B.1
McDouall, J.J.2
-
42
-
-
0037460248
-
Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum chemical predictions
-
(a) Chan, Wai-To, and Hamilton, I. P. (2003) Mechanisms for the ozonolysis of ethene and propene: reliability of quantum chemical predictions. J. Chem. Phys. 118, 1688-1701.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 1688-1701
-
-
Chan, W.-T.1
Hamilton, I.P.2
-
43
-
-
0000786238
-
Methods for finding unrestricted Hartree-Fock solutions and multiple solutions
-
(b) Pulay, P., and Liu, R. F. (1990) Methods for finding unrestricted Hartree-Fock solutions and multiple solutions. J. Phys. Chem. 94, 5548-5551.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5548-5551
-
-
Pulay, P.1
Liu, R.F.2
-
44
-
-
0344297899
-
Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone
-
(c) Raghavachari, K., Trucks, G. W., Pople, J. A., and Replogle, E. (1989) Highly correlated systems: structure, binding energy and harmonic vibrational frequencies of ozone. Chem. Phys. Lett. 158, 207-212.
-
(1989)
Chem. Phys. Lett.
, vol.158
, pp. 207-212
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Replogle, E.4
-
45
-
-
16844371352
-
Instability of the molecular structure of monobenzoporphin to the alternation of the macrocycle bond lengths and its manifestation in the electronic spectra
-
(a) Kuz'mitskii., V. A. (2004) Instability of the molecular structure of monobenzoporphin to the alternation of the macrocycle bond lengths and its manifestation in the electronic spectra. J. Appl. Spectrosc. 71, 777-787.
-
(2004)
J. Appl. Spectrosc.
, vol.71
, pp. 777-787
-
-
Kuz'mitskii, V.A.1
-
46
-
-
0032495933
-
Energies, resonance and UHF instabilities in polycyclic aromatic hydrocarbons and linear polyenes
-
PII S0009261498002280
-
(b) Colvin, M. E., Janssen, C. L., Seidl, E. T., Nielsen, I. M. B., and Melius, C. F. (1998) Energies, resonance and UHF instabilities in polycyclic aromatic hydrocarbons and linear polyenes. Chem. Phys. Lett. 287, 537-541. (Pubitemid 128186322)
-
(1998)
Chemical Physics Letters
, vol.287
, Issue.5-6
, pp. 537-541
-
-
Colvin, M.E.1
Janssen, C.L.2
Seidl, E.T.3
Nielsen, I.M.B.4
Melius, C.F.5
-
47
-
-
77951562170
-
Broken symmetry approach and chemical susceptibility of carbon nanotubes
-
(a) Sheka, E. F., and Chernozatonskii, L. A. (2010) Broken symmetry approach and chemical susceptibility of carbon nanotubes. Intl. J. Quant. Chem. 110, 1466-1480.
-
(2010)
Intl. J. Quant. Chem.
, vol.110
, pp. 1466-1480
-
-
Sheka, E.F.1
Chernozatonskii, L.A.2
-
48
-
-
35248818335
-
Chemical susceptibility of fullerenes in view of Hartree-Fock approach
-
(b) Sheka, E. F. (2007) Chemical susceptibility of fullerenes in view of Hartree-Fock approach. Intl. J. Quant. Chem. 107, 2803-2816.
-
(2007)
Intl. J. Quant. Chem.
, vol.107
, pp. 2803-2816
-
-
Sheka, E.F.1
-
49
-
-
84857389420
-
Iodine bonding stabilizes iodomethane in MIDAS pesticide. Theoretical study of intermolecular interactions between iodomethane and chloropicrin
-
Glaser, R., and Prugger, K. (2012) Iodine bonding stabilizes iodomethane in MIDAS pesticide. Theoretical study of intermolecular interactions between iodomethane and chloropicrin. J. Agric. Food Chem. 60, 1776-1787.
-
(2012)
J. Agric. Food Chem.
, vol.60
, pp. 1776-1787
-
-
Glaser, R.1
Prugger, K.2
-
50
-
-
84855686602
-
Mobility mechanism of hydroxyl radicals in aqueous solution via hydrogen transfer
-
Codorniu-Hernández, E., and Kusalik, P. G. (2012) Mobility mechanism of hydroxyl radicals in aqueous solution via hydrogen transfer. J. Am. Chem. Soc. 134, 532-538.
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 532-538
-
-
Codorniu-Hernández, E.1
Kusalik, P.G.2
-
51
-
-
61749095311
-
Initiation of DNA strand cleavage by 1,2,4-benzotriazine 1,4-dioxides: Mechanistic insight from studies of 3-methyl-1,2,4-benzotriazine 1,4- Dioxide
-
Junnotula, V., Sarkar, U., Sinha, S., and Gates, K. S. (2009) Initiation of DNA strand cleavage by 1,2,4-benzotriazine 1,4-dioxides: mechanistic insight from studies of 3-methyl-1,2,4-benzotriazine 1,4- dioxide. J. Am. Chem. Soc. 131, 1015-1024.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 1015-1024
-
-
Junnotula, V.1
Sarkar, U.2
Sinha, S.3
Gates, K.S.4
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