-
2
-
-
80054757000
-
Microbial degradation of aromatic compounds: From one strategy to four
-
Fuchs, G.; Boll, M.; Heider, J. Microbial degradation of aromatic compounds: From one strategy to four Nat. Rev. Microbiol. 2011, 9, 803-816
-
(2011)
Nat. Rev. Microbiol.
, vol.9
, pp. 803-816
-
-
Fuchs, G.1
Boll, M.2
Heider, J.3
-
3
-
-
33748042975
-
The challenge of micropollutants in aquatic systems
-
Schwarzenbach, R. P.; Escher, B. I.; Fenner, K.; Hofstetter, T. B.; Johnson, A. C.; von Gunten, U.; Wehrli, B. The challenge of micropollutants in aquatic systems Science 2006, 313, 1072-1077
-
(2006)
Science
, vol.313
, pp. 1072-1077
-
-
Schwarzenbach, R.P.1
Escher, B.I.2
Fenner, K.3
Hofstetter, T.B.4
Johnson, A.C.5
Von Gunten, U.6
Wehrli, B.7
-
4
-
-
83955162173
-
Quantification of organic pollutant degradation in contaminated aquifers using compound specific stable isotope analysis: Review of recent developments
-
Thullner, M.; Centler, F.; Richnow, H.-H.; Fischer, A. Quantification of organic pollutant degradation in contaminated aquifers using compound specific stable isotope analysis: Review of recent developments Org. Geochem. 2012, 42, 1440-1460
-
(2012)
Org. Geochem.
, vol.42
, pp. 1440-1460
-
-
Thullner, M.1
Centler, F.2
Richnow, H.-H.3
Fischer, A.4
-
5
-
-
79952898820
-
Assessing transformation processes of organic contaminants by compound-specific stable isotope analyses
-
Hofstetter, T. B.; Berg, M. Assessing transformation processes of organic contaminants by compound-specific stable isotope analyses TrAC, Trends Anal. Chem. 2011, 30, 618-627
-
(2011)
TrAC, Trends Anal. Chem.
, vol.30
, pp. 618-627
-
-
Hofstetter, T.B.1
Berg, M.2
-
6
-
-
78149246131
-
Stable isotope fractionation to investigate natural transformation mechanisms of organic contaminants: Principles, prospects and limitations
-
Elsner, M. Stable isotope fractionation to investigate natural transformation mechanisms of organic contaminants: principles, prospects and limitations J. Environ. Monit. 2010, 12, 2005-2031
-
(2010)
J. Environ. Monit.
, vol.12
, pp. 2005-2031
-
-
Elsner, M.1
-
7
-
-
77953683073
-
-
Eds. CRC Press: Boca Raton, FL
-
Aelion, M. C.; Höhener, P.; Hunkeler, D.; Aravena, R., Eds.; Environmental Isotopes in Biodegradation and Bioremediation; CRC Press: Boca Raton, FL, 2010; p 450.
-
(2010)
Environmental Isotopes in Biodegradation and Bioremediation
, pp. 450
-
-
Aelion, M.C.1
Höhener, P.2
Hunkeler, D.3
Aravena, R.4
-
8
-
-
55349084732
-
Assessing transformation processes of organic compounds using stable isotope fractionation
-
Hofstetter, T. B.; Schwarzenbach, R. P.; Bernasconi, S. M. Assessing transformation processes of organic compounds using stable isotope fractionation Environ. Sci. Technol. 2008, 42, 7737-7743
-
(2008)
Environ. Sci. Technol.
, vol.42
, pp. 7737-7743
-
-
Hofstetter, T.B.1
Schwarzenbach, R.P.2
Bernasconi, S.M.3
-
9
-
-
84863774918
-
Current challenges in compound-specific stable isotope analysis of environmental organic contaminants
-
Elsner, M.; Jochman, M. A.; Hofstetter, T. B.; Hunkeler, D.; Bernstein, A.; Schmidt, T. C.; Schmimmelmann, A. Current challenges in compound-specific stable isotope analysis of environmental organic contaminants Anal. Bioanal. Chem. 2012, 403, 2471-2491
-
(2012)
Anal. Bioanal. Chem.
, vol.403
, pp. 2471-2491
-
-
Elsner, M.1
Jochman, M.A.2
Hofstetter, T.B.3
Hunkeler, D.4
Bernstein, A.5
Schmidt, T.C.6
Schmimmelmann, A.7
-
10
-
-
84880129665
-
Using compound-specific isotope analysis to assess biodegradation of nitroaromatic explosives in the subsurface
-
Wijker, R. S.; Bolotin, J.; Nishino, S. F.; Spain, J. C.; Hofstetter, T. B. Using compound-specific isotope analysis to assess biodegradation of nitroaromatic explosives in the subsurface Environ. Sci. Technol. 2013, 47, 6872-6883
-
(2013)
Environ. Sci. Technol.
, vol.47
, pp. 6872-6883
-
-
Wijker, R.S.1
Bolotin, J.2
Nishino, S.F.3
Spain, J.C.4
Hofstetter, T.B.5
-
11
-
-
55349089896
-
Evaluation of toluene degradation pathways by two-dimensional stable isotope fractionation
-
Vogt, G.; Cyrus, E.; Herklotz, I.; Schlosser, D.; Bahr, A.; Herrmann, S.; Richnow, H.-H.; Fischer, A. Evaluation of toluene degradation pathways by two-dimensional stable isotope fractionation Environ. Sci. Technol. 2008, 42, 7793-7800
-
(2008)
Environ. Sci. Technol.
, vol.42
, pp. 7793-7800
-
-
Vogt, G.1
Cyrus, E.2
Herklotz, I.3
Schlosser, D.4
Bahr, A.5
Herrmann, S.6
Richnow, H.-H.7
Fischer, A.8
-
12
-
-
45249114661
-
Combined carbon and hydrogen isotope fractionation investigations for elucidating benzene biodegradation pathways
-
Fischer, A.; Herklotz, I.; Herrmann, S.; Thullner, M.; Weelink, S. A. B.; Stams, A. J. M.; Schlomann, M.; Richnow, H.-H.; Vogt, C. Combined carbon and hydrogen isotope fractionation investigations for elucidating benzene biodegradation pathways Environ. Sci. Technol. 2008, 42, 4356-4363
-
(2008)
Environ. Sci. Technol.
, vol.42
, pp. 4356-4363
-
-
Fischer, A.1
Herklotz, I.2
Herrmann, S.3
Thullner, M.4
Weelink, S.A.B.5
Stams, A.J.M.6
Schlomann, M.7
Richnow, H.-H.8
Vogt, C.9
-
13
-
-
0036795084
-
Carbon and hydrogen stable isotope fractionation during aerobic bacterial degradation of aromatic hydrocarbons
-
Morasch, B.; Richnow, H.-H.; Schink, B.; Vieth, A.; Meckenstock, R. U. Carbon and hydrogen stable isotope fractionation during aerobic bacterial degradation of aromatic hydrocarbons Appl. Environ. Microbiol. 2002, 68, 5191-5194
-
(2002)
Appl. Environ. Microbiol.
, vol.68
, pp. 5191-5194
-
-
Morasch, B.1
Richnow, H.-H.2
Schink, B.3
Vieth, A.4
Meckenstock, R.U.5
-
14
-
-
0035446034
-
Hydrogen and carbon isotope fractionation during aerobic biodegradation of benzene
-
Hunkeler, D.; Anderson, N.; Aravena, R.; Bernasconi, S. M.; Butler, B. J. Hydrogen and carbon isotope fractionation during aerobic biodegradation of benzene Environ. Sci. Technol. 2001, 35, 3462-3467
-
(2001)
Environ. Sci. Technol.
, vol.35
, pp. 3462-3467
-
-
Hunkeler, D.1
Anderson, N.2
Aravena, R.3
Bernasconi, S.M.4
Butler, B.J.5
-
15
-
-
46849110982
-
Identifying competing aerobic nitrobenzene biodegradation pathways using compound-specific isotope analysis
-
Hofstetter, T. B.; Spain, J. C.; Nishino, S. F.; Bolotin, J.; Schwarzenbach, R. P. Identifying competing aerobic nitrobenzene biodegradation pathways using compound-specific isotope analysis Environ. Sci. Technol. 2008, 42, 4764-4770
-
(2008)
Environ. Sci. Technol.
, vol.42
, pp. 4764-4770
-
-
Hofstetter, T.B.1
Spain, J.C.2
Nishino, S.F.3
Bolotin, J.4
Schwarzenbach, R.P.5
-
16
-
-
55349090994
-
Carbon and hydrogen isotope gractionation during anaerobic toluene oxidation by Geobacter metallireducens with different Fe(III) phases as terminal electron acceptors
-
Tobler, N. B.; Hofstetter, T. B.; Schwarzenbach, R. P. Carbon and hydrogen isotope gractionation during anaerobic toluene oxidation by Geobacter metallireducens with different Fe(III) phases as terminal electron acceptors Environ. Sci. Technol. 2008, 42, 7786-7792
-
(2008)
Environ. Sci. Technol.
, vol.42
, pp. 7786-7792
-
-
Tobler, N.B.1
Hofstetter, T.B.2
Schwarzenbach, R.P.3
-
17
-
-
78149257000
-
-
Springer: Heidelberg.
-
Wolfsberg, M.; van Hook, A.; Paneth, P.; Rebelo, L. P. N. Isotope Effects in Chemical, Geological, and Bio Sciences; Springer: Heidelberg, 2010.
-
(2010)
Isotope Effects in Chemical, Geological, and Bio Sciences
-
-
Wolfsberg, M.1
Van Hook, A.2
Paneth, P.3
Rebelo, L.P.N.4
-
19
-
-
34548085959
-
Insight into methyl tert-butyl ether (MTBE) stable isotope fractionation from abiotic reference experiments
-
Elsner, M.; McKelvie, J.; Lacrampe-Couloume, G.; Sherwood Lollar, B. Insight into methyl tert-butyl ether (MTBE) stable isotope fractionation from abiotic reference experiments Environ. Sci. Technol. 2007, 41, 5693-5700
-
(2007)
Environ. Sci. Technol.
, vol.41
, pp. 5693-5700
-
-
Elsner, M.1
McKelvie, J.2
Lacrampe-Couloume, G.3
Sherwood Lollar, B.4
-
20
-
-
34250186409
-
Extending the Rayleigh equation to allow competing isotope fractionating pathways to improve quantification of biodegradation
-
Van Breukelen, B. M. Extending the Rayleigh equation to allow competing isotope fractionating pathways to improve quantification of biodegradation Environ. Sci. Technol. 2007, 41, 4004-4010
-
(2007)
Environ. Sci. Technol.
, vol.41
, pp. 4004-4010
-
-
Van Breukelen, B.M.1
-
21
-
-
0029654151
-
- transfer in the oxidation of toluene by permanganate
-
- transfer in the oxidation of toluene by permanganate Science 1995, 269, 1849-1851
-
(1995)
Science
, vol.269
, pp. 1849-1851
-
-
Gardner, K.A.1
Mayer, J.M.2
-
22
-
-
0029776459
-
Large kinetic isotope effects in methane oxidation catalyzed by methane monooxygenase: Evidence for C-H bond cleavage in a reaction cycle intermediate
-
Nesheim, J. C.; Lipscomb, J. D. Large kinetic isotope effects in methane oxidation catalyzed by methane monooxygenase: Evidence for C-H bond cleavage in a reaction cycle intermediate Biochemistry 1996, 35, 10240-10247
-
(1996)
Biochemistry
, vol.35
, pp. 10240-10247
-
-
Nesheim, J.C.1
Lipscomb, J.D.2
-
23
-
-
0035944484
-
Unmasking of deuterium kinetic isotope effects on the methane monooxygenase compound Q reaction by site-directed mutagenesis of component B
-
Brazeau, B. J.; Wallar, B. J.; Lipscomb, J. D. Unmasking of deuterium kinetic isotope effects on the methane monooxygenase compound Q reaction by site-directed mutagenesis of component B J. Am. Chem. Soc. 2001, 123, 10421-10422
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 10421-10422
-
-
Brazeau, B.J.1
Wallar, B.J.2
Lipscomb, J.D.3
-
24
-
-
0030979251
-
A new mechanistic probe for cytochrome P450: An application of isotope effect profiles
-
Manchester, J. I.; Dinnocenzo, J. P.; Higgins, L. A.; Jones, J. P. A new mechanistic probe for cytochrome P450: An application of isotope effect profiles J. Am. Chem. Soc. 1997, 119, 5069-5070
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5069-5070
-
-
Manchester, J.I.1
Dinnocenzo, J.P.2
Higgins, L.A.3
Jones, J.P.4
-
25
-
-
84875790704
-
BroÌ·nsted acid-promoted C-H bond cleavage via electron transfer from toluene derivatives to a protonated nonheme iron(IV)-oxo complex with no kinetic isotope effect
-
Park, J.; Lee, Y. M.; Nam, W.; Fukuzumi, S. BroÌ·nsted acid-promoted C-H bond cleavage via electron transfer from toluene derivatives to a protonated nonheme iron(IV)-oxo complex with no kinetic isotope effect J. Am. Chem. Soc. 2013, 135, 5052-5061
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 5052-5061
-
-
Park, J.1
Lee, Y.M.2
Nam, W.3
Fukuzumi, S.4
-
26
-
-
84863503953
-
Carbon, hydrogen, and nitrogen isotope analysis associated with oxidative transformation of substituted N -alkylated aromatic amines
-
Skarpeli-Liati, M.; Pati, S. G.; Bolotin, J.; Eustis, S. N.; Hofstetter, T. B. Carbon, hydrogen, and nitrogen isotope analysis associated with oxidative transformation of substituted N -alkylated aromatic amines Environ. Sci. Technol. 2012, 46, 7189-7198
-
(2012)
Environ. Sci. Technol.
, vol.46
, pp. 7189-7198
-
-
Skarpeli-Liati, M.1
Pati, S.G.2
Bolotin, J.3
Eustis, S.N.4
Hofstetter, T.B.5
-
27
-
-
84858776560
-
On the interpretation of deuterium kinetic isotope effects in C-H bond functionalizations by transition-metal complexes
-
Simmons, E. M.; Hartwig, J. F. On the interpretation of deuterium kinetic isotope effects in C-H bond functionalizations by transition-metal complexes Angew. Chem., Int. Ed. 2012, 51, 3066-3072
-
(2012)
Angew. Chem., Int. Ed.
, vol.51
, pp. 3066-3072
-
-
Simmons, E.M.1
Hartwig, J.F.2
-
28
-
-
84868526214
-
Carbon and nitrogen isotope effects associated with the dioxygenation of aniline and diphenylamine
-
Pati, S. G.; Shin, K. A.; Skarpeli-Liati, M.; Bolotin, J.; Eustis, S. N.; Spain, J. C.; Hofstetter, T. B. Carbon and nitrogen isotope effects associated with the dioxygenation of aniline and diphenylamine Environ. Sci. Technol. 2012, 46, 11844-11853
-
(2012)
Environ. Sci. Technol.
, vol.46
, pp. 11844-11853
-
-
Pati, S.G.1
Shin, K.A.2
Skarpeli-Liati, M.3
Bolotin, J.4
Eustis, S.N.5
Spain, J.C.6
Hofstetter, T.B.7
-
29
-
-
0033525163
-
Establishing the (3 + 2) mechanism for the permanganate oxidation of alkenes by theory and kinetic isotope effects
-
Houk, K. N.; Strassner, T. Establishing the (3 + 2) mechanism for the permanganate oxidation of alkenes by theory and kinetic isotope effects J. Org. Chem. 1999, 64, 800-802
-
(1999)
J. Org. Chem.
, vol.64
, pp. 800-802
-
-
Houk, K.N.1
Strassner, T.2
-
30
-
-
34447272201
-
Carbon and chlorine isotope effects during abiotic reductive dechlorination of polychlorinated ethanes
-
Hofstetter, T. B.; Reddy, C. M.; Heraty, L. J.; Berg, M.; Sturchio, N. C. Carbon and chlorine isotope effects during abiotic reductive dechlorination of polychlorinated ethanes Environ. Sci. Technol. 2007, 41, 4662-4668
-
(2007)
Environ. Sci. Technol.
, vol.41
, pp. 4662-4668
-
-
Hofstetter, T.B.1
Reddy, C.M.2
Heraty, L.J.3
Berg, M.4
Sturchio, N.C.5
-
31
-
-
32344436287
-
Kinetics of contaminant degradation by permanganate
-
Waldemer, R. H.; Tratnyek, P. G. Kinetics of contaminant degradation by permanganate Environ. Sci. Technol. 2006, 40, 1055-1061
-
(2006)
Environ. Sci. Technol.
, vol.40
, pp. 1055-1061
-
-
Waldemer, R.H.1
Tratnyek, P.G.2
-
32
-
-
0344211849
-
Monitoring oxidation of chlorinated ethenes by permanganate in groundwater using stable isotopes: Laboratory and field studies
-
Hunkeler, D.; Aravena, R.; Parker, B. L.; Cherry, J. A.; Diao, X. Monitoring oxidation of chlorinated ethenes by permanganate in groundwater using stable isotopes: Laboratory and field studies Environ. Sci. Technol. 2003, 37, 798-804
-
(2003)
Environ. Sci. Technol.
, vol.37
, pp. 798-804
-
-
Hunkeler, D.1
Aravena, R.2
Parker, B.L.3
Cherry, J.A.4
Diao, X.5
-
33
-
-
84961981997
-
Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols
-
Adamczyk, P.; Paneth, P. Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols J. Mol. Model. 2011, 17, 2285-2296
-
(2011)
J. Mol. Model.
, vol.17
, pp. 2285-2296
-
-
Adamczyk, P.1
Paneth, P.2
-
34
-
-
84961973415
-
DFT study of trichloroethene reaction with permanganate in aqueous solution
-
Adamczyk, P.; Dybala-Defratyka, A.; Paneth, P. DFT study of trichloroethene reaction with permanganate in aqueous solution Environ. Sci. Technol. 2011, 45, 3006-3011
-
(2011)
Environ. Sci. Technol.
, vol.45
, pp. 3006-3011
-
-
Adamczyk, P.1
Dybala-Defratyka, A.2
Paneth, P.3
-
35
-
-
33947415420
-
Compound-specific nitrogen and carbon isotope analysis of nitroaromatic compounds in aqueous samples using solid-phase microextraction coupled to GC/IRMS
-
Berg, M.; Bolotin, J.; Hofstetter, T. B. Compound-specific nitrogen and carbon isotope analysis of nitroaromatic compounds in aqueous samples using solid-phase microextraction coupled to GC/IRMS Anal. Chem. 2007, 79, 2386-2393
-
(2007)
Anal. Chem.
, vol.79
, pp. 2386-2393
-
-
Berg, M.1
Bolotin, J.2
Hofstetter, T.B.3
-
36
-
-
79952176463
-
PH-Dependent equilibrium isotope fractionation associated with compound-specific nitrogen and carbon isotope analysis by SPME-GC/IRMS
-
Skarpeli-Liati, M.; Arnold, W. A.; Turgeon, A.; Cramer, C. J.; Hofstetter, T. B. pH-Dependent equilibrium isotope fractionation associated with compound-specific nitrogen and carbon isotope analysis by SPME-GC/IRMS Anal. Chem. 2011, 83, 1641-1648
-
(2011)
Anal. Chem.
, vol.83
, pp. 1641-1648
-
-
Skarpeli-Liati, M.1
Arnold, W.A.2
Turgeon, A.3
Cramer, C.J.4
Hofstetter, T.B.5
-
37
-
-
79959890679
-
Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide
-
Skarpeli-Liati, M.; Jiskra, M.; Turgeon, A.; Garr, A. N.; Arnold, W. A.; Cramer, C. J.; Schwarzenbach, R. P.; Hofstetter, T. B. Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide Environ. Sci. Technol. 2011, 45, 5596-5604
-
(2011)
Environ. Sci. Technol.
, vol.45
, pp. 5596-5604
-
-
Skarpeli-Liati, M.1
Jiskra, M.2
Turgeon, A.3
Garr, A.N.4
Arnold, W.A.5
Cramer, C.J.6
Schwarzenbach, R.P.7
Hofstetter, T.B.8
-
38
-
-
0142135863
-
Compound-specific carbon isotope analysis of volatile organic compounds in the low-microgram per liter range
-
Zwank, L.; Berg, M.; Schmidt, T. C.; Haderlein, S. B. Compound-specific carbon isotope analysis of volatile organic compounds in the low-microgram per liter range Anal. Chem. 2003, 75, 5575-5583
-
(2003)
Anal. Chem.
, vol.75
, pp. 5575-5583
-
-
Zwank, L.1
Berg, M.2
Schmidt, T.C.3
Haderlein, S.B.4
-
39
-
-
0033381072
-
D/H isotope ratios of kerogen, bitumen, oil, and water in hydrous pyrolysis of source rocks containing kerogen types I, II, IIS, and III
-
Schimmelmann, A.; Lewan, M. D.; Wintsch, R. P. D/H isotope ratios of kerogen, bitumen, oil, and water in hydrous pyrolysis of source rocks containing kerogen types I, II, IIS, and III Geochim. Cosmochim. Acta 1999, 63, 3751-3766
-
(1999)
Geochim. Cosmochim. Acta
, vol.63
, pp. 3751-3766
-
-
Schimmelmann, A.1
Lewan, M.D.2
Wintsch, R.P.3
-
40
-
-
0742287849
-
Optimal methods for estimating kinetic isotope effects from different forms of the Rayleigh distillation equation
-
Scott, K. M.; Lu, X.; Cavanaugh, C. M.; Liu, J. S. Optimal methods for estimating kinetic isotope effects from different forms of the Rayleigh distillation equation Geochim. Cosmochim. Acta 2004, 68, 433-442
-
(2004)
Geochim. Cosmochim. Acta
, vol.68
, pp. 433-442
-
-
Scott, K.M.1
Lu, X.2
Cavanaugh, C.M.3
Liu, J.S.4
-
41
-
-
0027961034
-
Aquasim: A tool for simulation and data-analysis of aquatic systems
-
Reichert, P. Aquasim: A tool for simulation and data-analysis of aquatic systems Water Sci. Technol. 1994, 30, 21-30
-
(1994)
Water Sci. Technol.
, vol.30
, pp. 21-30
-
-
Reichert, P.1
-
42
-
-
70450206724
-
-
revision A.02; 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, P. 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, N. J.; 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, Ö.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
-
(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, P.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, N.J.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, Ö.69
Ortiz, J.V.70
Cioslowski, J.71
Fox, D.J.72
more..
-
43
-
-
0000189651
-
Density-functional thermochemistry 3: The role of exact exchange
-
Becke, A. Density-functional thermochemistry 3: The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.1
-
44
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C. T.; Yang, W. T.; 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.T.1
Yang, W.T.2
Parr, R.G.3
-
45
-
-
84946893847
-
Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
-
Miertus, S.; Scrocco, E.; Tomasi, J. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects Chem. Phys. 1981, 55, 117-129
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
46
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields J. Phys. Chem. 1994, 98, 11623-11627
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
47
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations J. Am. Chem. Soc. 1992, 114, 10024-10035
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
48
-
-
33748545144
-
Influence of polarization functions on molecular-orbital hydrogenation energies
-
Hariharanm, P. C.; Pople, J. A. Influence of polarization functions on molecular-orbital hydrogenation energies Theor. Chim. Acta 1973, 28, 213-222
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213-222
-
-
Hariharanm, P.C.1
Pople, J.A.2
-
49
-
-
84986468715
-
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, lithium to fluorine
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, lithium to fluorine J. Comput. Chem. 1983, 4, 294-301
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.4
-
50
-
-
84962373368
-
Self-consistent molecular orbital methods: 9. Extended gaussian-type basis for molecular-orbital studies of organic molecules
-
Ditchfield, R.; Hehre, W. J.; Pople, J. A. Self-consistent molecular orbital methods: 9. Extended gaussian-type basis for molecular-orbital studies of organic molecules J. Chem. Phys. 1971, 54, 724-728
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724-728
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
51
-
-
33645949559
-
Self-consistent molecular orbital methods. 23. A polarization-type basis set for second-row elements
-
Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. Self-consistent molecular orbital methods. 23. A polarization-type basis set for second-row elements J. Chem. Phys. 1982, 77, 3654-3665
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
52
-
-
36549091139
-
Self-consistent molecular orbital methods. 25. Supplementary functions for Gaussian basis sets
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-consistent molecular orbital methods. 25. Supplementary functions for Gaussian basis sets J. Chem. Phys. 1984, 80, 3265-3269
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
53
-
-
84962442088
-
A DFT study of permanganate oxidation of toluene and its ortho -nitroderivatives
-
2013, in press.
-
Adamczyk, P.; Wijker, R. S.; Hofstetter, T. B.; Paneth, P. A DFT study of permanganate oxidation of toluene and its ortho -nitroderivatives. J. Mol. Model. 2013, in press.
-
J. Mol. Model.
-
-
Adamczyk, P.1
Wijker, R.S.2
Hofstetter, T.B.3
Paneth, P.4
-
54
-
-
0003508707
-
Self-consistent perturbation theory 2. Extension to open shells
-
McWeeny, R.; Diercksen, G. Self-consistent perturbation theory 2. Extension to open shells J. Chem. Phys. 1968, 49, 4852-4856
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 4852-4856
-
-
McWeeny, R.1
Diercksen, G.2
-
55
-
-
2442481958
-
Using redundant internal coordinates to optimize equilibrium geometries and transition states
-
Peng, C. Y.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. Using redundant internal coordinates to optimize equilibrium geometries and transition states J. Comput. Chem. 1996, 17, 49-56
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 49-56
-
-
Peng, C.Y.1
Ayala, P.Y.2
Schlegel, H.B.3
Frisch, M.J.4
-
56
-
-
0004465903
-
A formulation of reaction coordinate
-
Fukui, K. A formulation of reaction coordinate J. Phys. Chem. 1970, 74, 4161-4163
-
(1970)
J. Phys. Chem.
, vol.74
, pp. 4161-4163
-
-
Fukui, K.1
-
57
-
-
0034350512
-
ISOEFF98. A program for studies of isotope effects using Hessian modifications
-
Anisimov, V.; Paneth, P. ISOEFF98. A program for studies of isotope effects using Hessian modifications J. Math. Chem. 1999, 26, 75-86
-
(1999)
J. Math. Chem.
, vol.26
, pp. 75-86
-
-
Anisimov, V.1
Paneth, P.2
-
58
-
-
33846165821
-
The relative reaction velocities of isotopic molecules
-
Bigeleisen, J. The relative reaction velocities of isotopic molecules J. Chem. Phys. 1949, 17, 675-678
-
(1949)
J. Chem. Phys.
, vol.17
, pp. 675-678
-
-
Bigeleisen, J.1
-
62
-
-
0000832553
-
Reduction of manganate(VI) by mandelic acid and its significance for development of a general mechanism of oxidation of organic compounds by high-valent transition metal oxides
-
Lee, D. G.; Chen, T. Reduction of manganate(VI) by mandelic acid and its significance for development of a general mechanism of oxidation of organic compounds by high-valent transition metal oxides J. Am. Chem. Soc. 1993, 115, 11231-11236
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11231-11236
-
-
Lee, D.G.1
Chen, T.2
-
63
-
-
0030690099
-
Experimental and theoretical kinetic isotope effects for asymmetric dihydroxylation. Evidence supporting a rate-limiting "(3 + 2)" cycloaddition
-
DelMonte, A. J.; Haller, J.; Houk, K. N.; Sharpless, K. B.; Singleton, D. A.; Strassner, T.; Thomas, A. A. Experimental and theoretical kinetic isotope effects for asymmetric dihydroxylation. Evidence supporting a rate-limiting "(3 + 2)" cycloaddition J. Am. Chem. Soc. 1997, 119, 9907-9908
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 9907-9908
-
-
Delmonte, A.J.1
Haller, J.2
Houk, K.N.3
Sharpless, K.B.4
Singleton, D.A.5
Strassner, T.6
Thomas, A.A.7
-
64
-
-
0036793709
-
Quantification of isotope fractionation in experiments with deuterium-labeled substrate
-
Hunkeler, D. Quantification of isotope fractionation in experiments with deuterium-labeled substrate Appl. Environ. Microbiol. 2002, 68, 5205-5206
-
(2002)
Appl. Environ. Microbiol.
, vol.68
, pp. 5205-5206
-
-
Hunkeler, D.1
-
65
-
-
33845730044
-
Effects of trace element concentration on enzyme controlled stable isotope fractionation during aerobic biodegradation of toluene
-
Mancini, S. A.; Hirschorn, S. K.; Elsner, M.; Lacrampe-Couloume, G.; Sleep, B. E.; Edwards, E. A.; Lollar, B. S. Effects of trace element concentration on enzyme controlled stable isotope fractionation during aerobic biodegradation of toluene Environ. Sci. Technol. 2006, 40, 7675-7681
-
(2006)
Environ. Sci. Technol.
, vol.40
, pp. 7675-7681
-
-
Mancini, S.A.1
Hirschorn, S.K.2
Elsner, M.3
Lacrampe-Couloume, G.4
Sleep, B.E.5
Edwards, E.A.6
Lollar, B.S.7
-
66
-
-
84860364515
-
Limitations in the use of compound-specific stable isotope analysis to understand the behaviour of a complex BTEX groundwater contamination near Brussels (Belgium)
-
Van Keer, I.; Bronders, J.; Verhack, J.; Schwarzbauer, J.; Swennen, R. Limitations in the use of compound-specific stable isotope analysis to understand the behaviour of a complex BTEX groundwater contamination near Brussels (Belgium) Environ. Earth Sci. 2012, 66, 457-470
-
(2012)
Environ. Earth Sci.
, vol.66
, pp. 457-470
-
-
Van Keer, I.1
Bronders, J.2
Verhack, J.3
Schwarzbauer, J.4
Swennen, R.5
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