-
1
-
-
0019454236
-
The anti-inflammatory, analgesic and antipyretic activities of non-narcotic analgesic drug mixtures in rats
-
Seegers A.J., Jager L.P., Zandberg P., van Noordwijk J. The anti-inflammatory, analgesic and antipyretic activities of non-narcotic analgesic drug mixtures in rats. Arch. Int. Pharmacodyn. Ther. 1981, 251:237-254.
-
(1981)
Arch. Int. Pharmacodyn. Ther.
, vol.251
, pp. 237-254
-
-
Seegers, A.J.1
Jager, L.P.2
Zandberg, P.3
van Noordwijk, J.4
-
2
-
-
75549089469
-
Phenacetin isolated from Bursera grandifolia, a herbal remedy with antipyretic properties
-
Velázquez F., Manríquez R., Maya L., Barrientos L., López-Dellamary F. Phenacetin isolated from Bursera grandifolia, a herbal remedy with antipyretic properties. Nat. Prod. Commun. 2009, 4:1575-1576.
-
(2009)
Nat. Prod. Commun.
, vol.4
, pp. 1575-1576
-
-
Velázquez, F.1
Manríquez, R.2
Maya, L.3
Barrientos, L.4
López-Dellamary, F.5
-
3
-
-
0022917632
-
Paracetamol and phenacetin
-
Clissold S.P. Paracetamol and phenacetin. Drugs 1986, 32:46-59.
-
(1986)
Drugs
, vol.32
, pp. 46-59
-
-
Clissold, S.P.1
-
4
-
-
84872408214
-
-
(accessed 29.08.12).
-
(accessed 29.08.12). http://webbook.nist.gov/cgi/cbook.cgi?ID=C62442&Mask=80.
-
-
-
-
5
-
-
0034220764
-
Phenacetin, acetaminophen and dipyrone: analgesic and rewarding effects
-
Abbott F.V., Hellemans K.G. Phenacetin, acetaminophen and dipyrone: analgesic and rewarding effects. Behav. Brain. Res. 2000, 112:177-186.
-
(2000)
Behav. Brain. Res.
, vol.112
, pp. 177-186
-
-
Abbott, F.V.1
Hellemans, K.G.2
-
6
-
-
0017605589
-
Anti-inflammatory and PG inhibitory effects of phenacetin and acetaminophen
-
Glenn E.M., Bowman B.J., Rohloff N.A. Anti-inflammatory and PG inhibitory effects of phenacetin and acetaminophen. Inflamm. Res. 1977, 7:513-516.
-
(1977)
Inflamm. Res.
, vol.7
, pp. 513-516
-
-
Glenn, E.M.1
Bowman, B.J.2
Rohloff, N.A.3
-
7
-
-
57149137737
-
Bladder tumor associated with phenacetin abuse: a case report and a review of the literature
-
Nagata Y., Masuda A. Bladder tumor associated with phenacetin abuse: a case report and a review of the literature. Tokai J. Exp. Clin. Med. 2007, 32:86-89.
-
(2007)
Tokai J. Exp. Clin. Med.
, vol.32
, pp. 86-89
-
-
Nagata, Y.1
Masuda, A.2
-
8
-
-
0023796944
-
Variations of cartisol hydoroxylation and paracetamol metabolism in patients with bladder carcinoma
-
Dolora P., Lodovici M., Salvadori M., Saltutti C., Delle Rose A., Selli C., Kriebel D. Variations of cartisol hydoroxylation and paracetamol metabolism in patients with bladder carcinoma. Br. J. Urol. 1998, 62:419-426.
-
(1998)
Br. J. Urol.
, vol.62
, pp. 419-426
-
-
Dolora, P.1
Lodovici, M.2
Salvadori, M.3
Saltutti, C.4
Delle Rose, A.5
Selli, C.6
Kriebel, D.7
-
9
-
-
0002069873
-
Phenacetin and renal damage at a Swedish factory
-
Grimland K. Phenacetin and renal damage at a Swedish factory. Acta Med. Scand. 1998, 174:3-26.
-
(1998)
Acta Med. Scand.
, vol.174
, pp. 3-26
-
-
Grimland, K.1
-
11
-
-
57149145986
-
A carcinogen for the urinary tract
-
Peter R., Hansjorg M., Wolfgang L. A carcinogen for the urinary tract. J. Urol. 1975, 113:653-657.
-
(1975)
J. Urol.
, vol.113
, pp. 653-657
-
-
Peter, R.1
Hansjorg, M.2
Wolfgang, L.3
-
12
-
-
0032854618
-
Regular use of analgesics is a risk factor for renal cell carcinoma
-
Gago-Dominguez M., Yuan J.M., Castelao J.E., Ross R.K., Yu M.C. Regular use of analgesics is a risk factor for renal cell carcinoma. Br. J. Cancer 1999, 81:542-548.
-
(1999)
Br. J. Cancer
, vol.81
, pp. 542-548
-
-
Gago-Dominguez, M.1
Yuan, J.M.2
Castelao, J.E.3
Ross, R.K.4
Yu, M.C.5
-
14
-
-
0032497726
-
List of drug products that have been withdrawn or removed from the market for reasons of safety or effectiveness
-
FDA
-
FDA List of drug products that have been withdrawn or removed from the market for reasons of safety or effectiveness. Fed. Regist. 1998, 63:54082-54089.
-
(1998)
Fed. Regist.
, vol.63
, pp. 54082-54089
-
-
-
15
-
-
0033535223
-
List of drug products that have been withdrawn or removed from the market for reasons of safety or effectiveness
-
FDA
-
FDA List of drug products that have been withdrawn or removed from the market for reasons of safety or effectiveness. Fed. Regist. 1999, 64:10944-10947.
-
(1999)
Fed. Regist.
, vol.64
, pp. 10944-10947
-
-
-
16
-
-
0028004075
-
Drug-induced end-stage renal disease
-
Ronco P.M., Flahault A. Drug-induced end-stage renal disease. N. Engl. J. Med. 1994, 331:1711-1712.
-
(1994)
N. Engl. J. Med.
, vol.331
, pp. 1711-1712
-
-
Ronco, P.M.1
Flahault, A.2
-
17
-
-
0017037948
-
Metabolism of a biliary metabolite of phenacetin and other acetanilides by the intestinal microflora
-
Smith G.E., Griffiths L.A. Metabolism of a biliary metabolite of phenacetin and other acetanilides by the intestinal microflora. Experientia 1976, 32:1556-1557.
-
(1976)
Experientia
, vol.32
, pp. 1556-1557
-
-
Smith, G.E.1
Griffiths, L.A.2
-
18
-
-
0017358891
-
Generation of reactive metabolites of N-hydroxy-phenacetin by glucuronidation and sulfation
-
Mulder G.J., Hinson J.A., Gillette J.R. Generation of reactive metabolites of N-hydroxy-phenacetin by glucuronidation and sulfation. Biochem. Pharmacol. 1977, 26:189-196.
-
(1977)
Biochem. Pharmacol.
, vol.26
, pp. 189-196
-
-
Mulder, G.J.1
Hinson, J.A.2
Gillette, J.R.3
-
19
-
-
0018198960
-
Conversion of the N-O-glucuronide and N-O-sulfate conjugates of N-hydroxy-phenacetin to reactive intermediates
-
Mulder G.J., Hinson J.A., Gillette J.R. Conversion of the N-O-glucuronide and N-O-sulfate conjugates of N-hydroxy-phenacetin to reactive intermediates. Biochem. Pharmacol. 1978, 27:1641-1649.
-
(1978)
Biochem. Pharmacol.
, vol.27
, pp. 1641-1649
-
-
Mulder, G.J.1
Hinson, J.A.2
Gillette, J.R.3
-
20
-
-
0018657189
-
Metabolism of [p-18O]-phenacetin: the mechanism of activation of phenacetin to reactive metabolites in hamsters
-
Hinson J.A., Nelson S.D., Gillette J.R. Metabolism of [p-18O]-phenacetin: the mechanism of activation of phenacetin to reactive metabolites in hamsters. Mol. Pharmacol. 1979, 15:419-427.
-
(1979)
Mol. Pharmacol.
, vol.15
, pp. 419-427
-
-
Hinson, J.A.1
Nelson, S.D.2
Gillette, J.R.3
-
21
-
-
0019467253
-
Activation of N-hydroxyphenacetin to mutagenic and nucleic acid-binding metabolites by acyltransfer, deacylation, and sulfate conjugation
-
Vaught J.B., McGarvey P.B., Lee M.S., Garner C.D., Wang C.Y., Linsmaier-Bednar E.M., King C.M. Activation of N-hydroxyphenacetin to mutagenic and nucleic acid-binding metabolites by acyltransfer, deacylation, and sulfate conjugation. Cancer Res. 1981, 41:3424-3429.
-
(1981)
Cancer Res.
, vol.41
, pp. 3424-3429
-
-
Vaught, J.B.1
McGarvey, P.B.2
Lee, M.S.3
Garner, C.D.4
Wang, C.Y.5
Linsmaier-Bednar, E.M.6
King, C.M.7
-
22
-
-
0019435161
-
The formation of arylating and alkylating metabolites of phenacetin in hamsters and hamster liver microsomes
-
Nelson S.D., Forte A.J., Vaishnav Y., Mitchell J.R., Gillette J.R., Hinson J.A. The formation of arylating and alkylating metabolites of phenacetin in hamsters and hamster liver microsomes. Mol. Pharmacol. 1981, 19:140-145.
-
(1981)
Mol. Pharmacol.
, vol.19
, pp. 140-145
-
-
Nelson, S.D.1
Forte, A.J.2
Vaishnav, Y.3
Mitchell, J.R.4
Gillette, J.R.5
Hinson, J.A.6
-
23
-
-
0026691008
-
Molecular aspects of paracetamol-induced hepatotoxicity and its mechanism-based prevention
-
Vermeulen N., Bessems J., van de Straat R. Molecular aspects of paracetamol-induced hepatotoxicity and its mechanism-based prevention. Drug Metab. Rev. 1992, 24:367-407.
-
(1992)
Drug Metab. Rev.
, vol.24
, pp. 367-407
-
-
Vermeulen, N.1
Bessems, J.2
van de Straat, R.3
-
24
-
-
0027511363
-
Different roles for phenacetin and paracetamol in cancer of the kidney and renal pelvis
-
McCredie M., Stewart J.H., Day N.E. Different roles for phenacetin and paracetamol in cancer of the kidney and renal pelvis. Int. J. Cancer 1993, 53:245-249.
-
(1993)
Int. J. Cancer
, vol.53
, pp. 245-249
-
-
McCredie, M.1
Stewart, J.H.2
Day, N.E.3
-
25
-
-
83055168551
-
Cancer risk associated with long-term use of acetaminophen in the prospective Vitamins and lifestyle (VITAL) study
-
Walter R.B., Brasky T.M., White E. Cancer risk associated with long-term use of acetaminophen in the prospective Vitamins and lifestyle (VITAL) study. Cancer Epidemiol. Biomarkers Prev. 2011, 20:2637-2641.
-
(2011)
Cancer Epidemiol. Biomarkers Prev.
, vol.20
, pp. 2637-2641
-
-
Walter, R.B.1
Brasky, T.M.2
White, E.3
-
26
-
-
84862790129
-
Phenacetin O-deethylation is a useful tool for evaluation of hepatic functional reserve in rats with CCl(4)-induced chronic liver injury
-
Liu Z., Qu Z., Li X., Cai M., He P., Zhou M., Xiao J., Wang X. Phenacetin O-deethylation is a useful tool for evaluation of hepatic functional reserve in rats with CCl(4)-induced chronic liver injury. J. Surg. Res. 2012, 15:61-66.
-
(2012)
J. Surg. Res.
, vol.15
, pp. 61-66
-
-
Liu, Z.1
Qu, Z.2
Li, X.3
Cai, M.4
He, P.5
Zhou, M.6
Xiao, J.7
Wang, X.8
-
27
-
-
0015623534
-
N-hydroxylation of p-acetophenetidide as a factor in nephrotoxicity
-
Calder I.C., Creek M.J., Williams P.J., Funder C.C., Green C.R., Ham K.N., Tange J.D. N-hydroxylation of p-acetophenetidide as a factor in nephrotoxicity. J. Med. Chem. 1973, 76:499-502.
-
(1973)
J. Med. Chem.
, vol.76
, pp. 499-502
-
-
Calder, I.C.1
Creek, M.J.2
Williams, P.J.3
Funder, C.C.4
Green, C.R.5
Ham, K.N.6
Tange, J.D.7
-
28
-
-
0021327407
-
Metabolic activation and genotoxicity of N-hydroxy-2-acetylaminofluorene and N-hydroxyphenacetin derivatives in Reuber (H4-II-E) hepatoma cells
-
Glowinski I.B., Sanderson N.D., Hayashi S., Thorgeirsson S.S. Metabolic activation and genotoxicity of N-hydroxy-2-acetylaminofluorene and N-hydroxyphenacetin derivatives in Reuber (H4-II-E) hepatoma cells. Cancer Res. 1984, 44:1098-1104.
-
(1984)
Cancer Res.
, vol.44
, pp. 1098-1104
-
-
Glowinski, I.B.1
Sanderson, N.D.2
Hayashi, S.3
Thorgeirsson, S.S.4
-
29
-
-
0015038338
-
The binding of radioactive label from labeled phenacetin and related compounds to rat tissues in vivo and to nucleic acids and bovine plasma albumin in vitro
-
Nery R. The binding of radioactive label from labeled phenacetin and related compounds to rat tissues in vivo and to nucleic acids and bovine plasma albumin in vitro. Biochem. J. 1971, 22:311-315.
-
(1971)
Biochem. J.
, vol.22
, pp. 311-315
-
-
Nery, R.1
-
30
-
-
0019962843
-
Species-specific activation of phenacetin into bacterial mutagens by hamster liver enzymes and identification of N-hydroxyphenacetin O-glucuronide as a promutagen in the urine
-
Camus A.M., Friesen M., Croisy A., Bartsch H. Species-specific activation of phenacetin into bacterial mutagens by hamster liver enzymes and identification of N-hydroxyphenacetin O-glucuronide as a promutagen in the urine. Cancer Res. 1982, 42:3201-3208.
-
(1982)
Cancer Res.
, vol.42
, pp. 3201-3208
-
-
Camus, A.M.1
Friesen, M.2
Croisy, A.3
Bartsch, H.4
-
31
-
-
0018163143
-
Mutagenicities of phenacetin and its metabolites
-
Shudo K., Ohta T., Orihara Y., Okamoto T., Nagao M., Takahashi Y., Sugimura T. Mutagenicities of phenacetin and its metabolites. Mutat. Res. 1978, 58:367-370.
-
(1978)
Mutat. Res.
, vol.58
, pp. 367-370
-
-
Shudo, K.1
Ohta, T.2
Orihara, Y.3
Okamoto, T.4
Nagao, M.5
Takahashi, Y.6
Sugimura, T.7
-
32
-
-
0018828603
-
Mechanisms of N-hydroxyacetylarylamine mutagenicity in the Salmonella test system metabolic activation of N-hydroxyphenacetin by liver and kidney fractions from rat, mouse, hamster, and man
-
Wirth P.J., Dybing E., von Bahr C., Thorgeirsson S.S. Mechanisms of N-hydroxyacetylarylamine mutagenicity in the Salmonella test system metabolic activation of N-hydroxyphenacetin by liver and kidney fractions from rat, mouse, hamster, and man. Mol. Pharmacol. 1980, 78:117-127.
-
(1980)
Mol. Pharmacol.
, vol.78
, pp. 117-127
-
-
Wirth, P.J.1
Dybing, E.2
von Bahr, C.3
Thorgeirsson, S.S.4
-
33
-
-
0017598349
-
Molecular basis for several drug induced nephropathies
-
Mitchell J.R., Mcmurtry R.J., Statham C.N., Nelson S.D. Molecular basis for several drug induced nephropathies. Am. J. Med. 1977, 62:518-526.
-
(1977)
Am. J. Med.
, vol.62
, pp. 518-526
-
-
Mitchell, J.R.1
Mcmurtry, R.J.2
Statham, C.N.3
Nelson, S.D.4
-
34
-
-
0019139489
-
Kinetics and metabolism of paracetamol and phenacetin
-
Prescott L.F. Kinetics and metabolism of paracetamol and phenacetin. Br. J. Clin. Pharmacol. 1980, 10:291S-298S.
-
(1980)
Br. J. Clin. Pharmacol.
, vol.10
-
-
Prescott, L.F.1
-
35
-
-
0025216230
-
Mechanisms of activation of phenacetin to reactive metabolites by cytochrome P-450: a theoretical study involving radical intermediates
-
Koymans L., van Lenthe J.H., Donne-Op Den Kelder G.M., Vermeulen N. Mechanisms of activation of phenacetin to reactive metabolites by cytochrome P-450: a theoretical study involving radical intermediates. Mol. Pharmacol. 1990, 37:452-460.
-
(1990)
Mol. Pharmacol.
, vol.37
, pp. 452-460
-
-
Koymans, L.1
van Lenthe, J.H.2
Donne-Op Den Kelder, G.M.3
Vermeulen, N.4
-
36
-
-
0024591379
-
A theoretical study on the metabolic activation of paracetamol by cytochrome P-450: indications for a uniform oxidation mechanism
-
Koymans L., van Lenthe J.H., van de Straat R., Donne-Op Den Kelder G.M., Vermeulen N. A theoretical study on the metabolic activation of paracetamol by cytochrome P-450: indications for a uniform oxidation mechanism. Chem. Res. Toxicol. 1989, 2:60-66.
-
(1989)
Chem. Res. Toxicol.
, vol.2
, pp. 60-66
-
-
Koymans, L.1
van Lenthe, J.H.2
van de Straat, R.3
Donne-Op Den Kelder, G.M.4
Vermeulen, N.5
-
37
-
-
79851473205
-
S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study
-
Taxak N., Parmar V., Patel D.S., Kotasthane A., Bharatam P.V. S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study. J. Phys. Chem. A 2011, 115:891-898.
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 891-898
-
-
Taxak, N.1
Parmar, V.2
Patel, D.S.3
Kotasthane, A.4
Bharatam, P.V.5
-
38
-
-
77349115125
-
P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations
-
Shaik S., Cohen S., Wang Y., Chen H., Kumar D., Thiel W. P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. Chem. Rev. 2010, 110:949-1017.
-
(2010)
Chem. Rev.
, vol.110
, pp. 949-1017
-
-
Shaik, S.1
Cohen, S.2
Wang, Y.3
Chen, H.4
Kumar, D.5
Thiel, W.6
-
39
-
-
84862560091
-
Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate
-
Taxak N., Desai P.V., Patel B., Mohutsky M., Klimkowski V.J., Gombar V., Bharatam P.V. Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate. J. Comput. Chem. 2012, 33:1740-1747.
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 1740-1747
-
-
Taxak, N.1
Desai, P.V.2
Patel, B.3
Mohutsky, M.4
Klimkowski, V.J.5
Gombar, V.6
Bharatam, P.V.7
-
41
-
-
79960474729
-
Toxic metabolite formation from Troglitazone (TGZ): new insights from DFT study
-
Dixit V.A., Bharatam P.V. Toxic metabolite formation from Troglitazone (TGZ): new insights from DFT study. Chem. Res. Toxicol. 2011, 24:1113-1122.
-
(2011)
Chem. Res. Toxicol.
, vol.24
, pp. 1113-1122
-
-
Dixit, V.A.1
Bharatam, P.V.2
-
42
-
-
84872372021
-
-
Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford CT
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford CT, 2004.
-
(2004)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari K.Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
43
-
-
33745770836
-
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJ
-
Hay P.J., Wadt W.R. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJ. Chem. Phys. 1985, 82:270-283.
-
(1985)
Chem. Phys.
, vol.82
, pp. 270-283
-
-
Hay, P.J.1
Wadt, W.R.2
-
44
-
-
84873055189
-
-
Wiley, New York
-
Hehre W.J., Radom L., Schleyer P.V.R., Pople J.A. Ab Initio Molecular Orbital Theory 1986, Wiley, New York.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
45
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
46
-
-
34250817103
-
A new mixing of Hartree-Fock and local density-functional theories
-
Becke A.D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 1993, 98:1372-1378.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372-1378
-
-
Becke, A.D.1
-
47
-
-
0345491105
-
Development of the Colle-Salvetti correlation energy formula into a functional of the electron density
-
Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
48
-
-
84986467031
-
The geometry of pyrazole: a test for ab initio calculations
-
Llamas-Saiz A.L., Foces-Foces C., Mó O., Yáñez M., Elguero E., Elguero J. The geometry of pyrazole: a test for ab initio calculations. J. Comput. Chem. 1995, 16:263-272.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 263-272
-
-
Llamas-Saiz, A.L.1
Foces-Foces, C.2
Mó, O.3
Yáñez, M.4
Elguero, E.5
Elguero, J.6
-
49
-
-
84867142334
-
-
The importance of deformation on the strength of beryllium bonds. .
-
A. Martín-Sómer, A.M. Lamsabhi, O. Mó, M. Yáñez, The importance of deformation on the strength of beryllium bonds. http://dx.doi.org/10.1016/j.comptc.2012.06.009.
-
-
-
Martín-Sómer, A.1
Lamsabhi, A.M.2
Mó, O.3
Yáñez, M.4
-
50
-
-
0031209054
-
A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anistropic dielectrics
-
Cancès M.T., Mennucci B., Tomasi J.A. A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anistropic dielectrics. J. Chem. Phys. 1997, 107:3032-3041.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3032-3041
-
-
Cancès, M.T.1
Mennucci, B.2
Tomasi, J.A.3
-
51
-
-
84961979198
-
Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries
-
Mennucci B., Tomasi J. Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 1997, 106:5151-5158.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5151-5158
-
-
Mennucci, B.1
Tomasi, J.2
-
52
-
-
0031553301
-
Evaluation of solvent effects in isotropic and anisotropic dielectrics, and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation and numerical applications
-
Mennucci B., Cancès E., Tomasi J. Evaluation of solvent effects in isotropic and anisotropic dielectrics, and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation and numerical applications. J. Phys. Chem. B 1997, 101:10506-10517.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10506-10517
-
-
Mennucci, B.1
Cancès, E.2
Tomasi, J.3
-
53
-
-
84962428823
-
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
-
Tomasi J., Mennucci B., Cancès E. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level. J. Mol. Struct. (Theochem.) 1999, 464:211-226.
-
(1999)
J. Mol. Struct. (Theochem.)
, vol.464
, pp. 211-226
-
-
Tomasi, J.1
Mennucci, B.2
Cancès, E.3
-
54
-
-
0011083273
-
Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Moeller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
-
Scott A.P., Radom L. Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Moeller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J. Phys. Chem. 1996, 100:16502-16513.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16502-16513
-
-
Scott, A.P.1
Radom, L.2
-
55
-
-
34748848812
-
Theoretical mechanism for the oxidation of thiourea by hydrogen peroxide in gas state
-
Zhou W., Peng K., Tao F.M. Theoretical mechanism for the oxidation of thiourea by hydrogen peroxide in gas state. J. Mol. Struct. - Theochem. 2007, 821:116-124.
-
(2007)
J. Mol. Struct. - Theochem.
, vol.821
, pp. 116-124
-
-
Zhou, W.1
Peng, K.2
Tao, F.M.3
-
56
-
-
38349062259
-
Theoretical study on the oxidation mechanism of thiourea by hydrogen peroxide with water and hydroxyl assistance
-
Zhou W., Peng K., Yang W., Wang M. Theoretical study on the oxidation mechanism of thiourea by hydrogen peroxide with water and hydroxyl assistance. J. Mol. Struct. - Theochem. 2008, 850:121-126.
-
(2008)
J. Mol. Struct. - Theochem.
, vol.850
, pp. 121-126
-
-
Zhou, W.1
Peng, K.2
Yang, W.3
Wang, M.4
-
57
-
-
0142039984
-
Computational study of tin-catalyzed Baeyer-Villiger reaction pathways using hydrogen peroxide as oxidant
-
Sever R.R., Root T.W. Computational study of tin-catalyzed Baeyer-Villiger reaction pathways using hydrogen peroxide as oxidant. J. Phys. Chem. B 2003, 107:10848-10862.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 10848-10862
-
-
Sever, R.R.1
Root, T.W.2
-
58
-
-
84859121038
-
Elucidating active species and mechanism of the direct oxidation of benzene to phenol with hydrogen peroxide catalyzed by vanadium-based catalysts using DFT calculations
-
Tang D., Zhu L., Hu C. Elucidating active species and mechanism of the direct oxidation of benzene to phenol with hydrogen peroxide catalyzed by vanadium-based catalysts using DFT calculations. RSC Adv. 2012, 2:2329-2333.
-
(2012)
RSC Adv.
, vol.2
, pp. 2329-2333
-
-
Tang, D.1
Zhu, L.2
Hu, C.3
-
59
-
-
84855178093
-
A DFT study on the mechanisms of tungsten-catalyzed Baeyer-Villiger reaction using hydrogen peroxide as oxidant
-
Jin P., Zhu L., Wei D., Tang M., Wang X. A DFT study on the mechanisms of tungsten-catalyzed Baeyer-Villiger reaction using hydrogen peroxide as oxidant. Comput. Theor. Chem. 2011, 966:207-212.
-
(2011)
Comput. Theor. Chem.
, vol.966
, pp. 207-212
-
-
Jin, P.1
Zhu, L.2
Wei, D.3
Tang, M.4
Wang, X.5
-
60
-
-
0000419839
-
Transition structure for the epoxidation of alkenes with peroxy acids. A theoretical study
-
Bach R.D., Owensby A.L., Gonzalez C., Schlegel H.B. Transition structure for the epoxidation of alkenes with peroxy acids. A theoretical study. J. Am. Chem. Soc. 1991, 113:2339-2341.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 2339-2341
-
-
Bach, R.D.1
Owensby, A.L.2
Gonzalez, C.3
Schlegel, H.B.4
-
61
-
-
34248327546
-
Density functional theory study of the reaction mechanism and energetics of the reduction of hydrogen peroxide by Ebselen, Ebselen Diselenide, and Ebselen Selenol
-
Pearson J.K., Boyd R.J. Density functional theory study of the reaction mechanism and energetics of the reduction of hydrogen peroxide by Ebselen, Ebselen Diselenide, and Ebselen Selenol. J. Phys. Chem. A 2007, 111:3152-3160.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 3152-3160
-
-
Pearson, J.K.1
Boyd, R.J.2
-
62
-
-
84962441108
-
Exploration of the mechanism of the oxidation of sulfur dioxide and bisulfite by hydrogen peroxide in water clusters using ab initio methods
-
Vincent M.A., Palmer I.J., Hillier I.H., Akhmatskaya E. Exploration of the mechanism of the oxidation of sulfur dioxide and bisulfite by hydrogen peroxide in water clusters using ab initio methods. J. Am. Chem. Soc. 1998, 120:3431-3439.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3431-3439
-
-
Vincent, M.A.1
Palmer, I.J.2
Hillier, I.H.3
Akhmatskaya, E.4
-
63
-
-
0642283965
-
The changing faces of glutathione, a cellular protagonist
-
Pompella A., Visvikis A., Paolicchi A., de Tata V., Casini A.F. The changing faces of glutathione, a cellular protagonist. Biochem. Pharmacol. 2003, 66:1499-1503.
-
(2003)
Biochem. Pharmacol.
, vol.66
, pp. 1499-1503
-
-
Pompella, A.1
Visvikis, A.2
Paolicchi, A.3
de Tata, V.4
Casini, A.F.5
-
64
-
-
0034973773
-
Common and uncommon cytochrome P450 reactions related to metabolism and chemical toxicity
-
Guengerich F.P. Common and uncommon cytochrome P450 reactions related to metabolism and chemical toxicity. Chem. Res. Toxicol. 2001, 14:611-650.
-
(2001)
Chem. Res. Toxicol.
, vol.14
, pp. 611-650
-
-
Guengerich, F.P.1
-
65
-
-
0034687092
-
Rate-determining steps in phenacetin oxidations by human cytochrome P450 1A2 and selected mutants
-
Yun C.H., Miller G.P., Guengerich F.P. Rate-determining steps in phenacetin oxidations by human cytochrome P450 1A2 and selected mutants. Biochemistry 2000, 39:11319-11329.
-
(2000)
Biochemistry
, vol.39
, pp. 11319-11329
-
-
Yun, C.H.1
Miller, G.P.2
Guengerich, F.P.3
|