-
2
-
-
40949149067
-
Examination of arsenic speciation in sulfidic solutions using X-ray absorption spectroscopy
-
Beak D.G., Wilkin R.T., Ford R.G., and Kelly S.D. Examination of arsenic speciation in sulfidic solutions using X-ray absorption spectroscopy. Environ. Sci. Technol. 42 (2008) 1643-1650
-
(2008)
Environ. Sci. Technol.
, vol.42
, pp. 1643-1650
-
-
Beak, D.G.1
Wilkin, R.T.2
Ford, R.G.3
Kelly, S.D.4
-
3
-
-
77956779984
-
Density functional thermochemistry. I. The effect of the exchange only gradient correction
-
Becke A.D. Density functional thermochemistry. I. The effect of the exchange only gradient correction. J. Chem. Phys. 96 (1992) 2155-2160
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2155-2160
-
-
Becke, A.D.1
-
5
-
-
31344465743
-
In situ analysis of thioarsenite complexes in neutral to alkaline arsenic sulfide solutions
-
Bostick B.C., Fendorf S., and Brown Jr. G.E. In situ analysis of thioarsenite complexes in neutral to alkaline arsenic sulfide solutions. Mineral. Mag. 69 (2005) 781-795
-
(2005)
Mineral. Mag.
, vol.69
, pp. 781-795
-
-
Bostick, B.C.1
Fendorf, S.2
Brown Jr., G.E.3
-
6
-
-
14744274884
-
Vibrational computations beyond the harmonic approximation: performance of the B3LYP density functional for semirigid molecules
-
Carbonniere P., Lucca T., Pouchan C., Rega N., and Barone V. Vibrational computations beyond the harmonic approximation: performance of the B3LYP density functional for semirigid molecules. J. Comput. Chem. 26 (2005) 384-388
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 384-388
-
-
Carbonniere, P.1
Lucca, T.2
Pouchan, C.3
Rega, N.4
Barone, V.5
-
7
-
-
0000761742
-
A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods-asymmetric-top molecules
-
Clabo D.A., Allen W.D., Remington R.B., Yamaguchi Y., and Schaefer III H.F. A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods-asymmetric-top molecules. Chem. Phys. 123 (1988) 187-239
-
(1988)
Chem. Phys.
, vol.123
, pp. 187-239
-
-
Clabo, D.A.1
Allen, W.D.2
Remington, R.B.3
Yamaguchi, Y.4
Schaefer III, H.F.5
-
8
-
-
0034656053
-
Metal-thiometalate transport of biologically active trace elements in sulfidic environments. 1. Experimental evidence for copper thioarsenite complexing
-
Clark M.A., and Helz G.R. Metal-thiometalate transport of biologically active trace elements in sulfidic environments. 1. Experimental evidence for copper thioarsenite complexing. Environ. Sci. Technol. 34 (2000) 1477-1482
-
(2000)
Environ. Sci. Technol.
, vol.34
, pp. 1477-1482
-
-
Clark, M.A.1
Helz, G.R.2
-
11
-
-
53349113249
-
-
Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery J. A. Jr, Vreven T., Kudin K. N., Burant J. C., Millam J. M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cvossi M., Scalmani G, Rega N., Petersson G. A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M. Li X., Knox J. E., Hratchian J. P., Cross J. B., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev, O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dappriach S., Daniels A. D., Strain M. C., Farkas O., Nalick D. K., Rabuck A. D., Raghavachari J., Foresman J. B., Ortiz J. V., Cui Q., Baboul G., Clifford S., Cioslowski J., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R. L., Fox D. A., Keith T., (2003a) GAUSSIAN03, rev. A.1. Gaussian, Inc. Pittsburgh, PA.
-
Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery J. A. Jr, Vreven T., Kudin K. N., Burant J. C., Millam J. M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cvossi M., Scalmani G, Rega N., Petersson G. A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M. Li X., Knox J. E., Hratchian J. P., Cross J. B., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev, O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dappriach S., Daniels A. D., Strain M. C., Farkas O., Nalick D. K., Rabuck A. D., Raghavachari J., Foresman J. B., Ortiz J. V., Cui Q., Baboul G., Clifford S., Cioslowski J., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R. L., Fox D. A., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Gonzalex C. and Pople J. A. (2003a) GAUSSIAN03, rev. A.1. Gaussian, Inc. Pittsburgh, PA.
-
-
-
-
12
-
-
53349111143
-
-
Frisch A. E., Dennington R. D., Keith T. A., Nielsen A. B. and Holder A. J. (2003b) GaussView, rev. 3.0. Gaussian, Inc., Pittsburg, PA.
-
Frisch A. E., Dennington R. D., Keith T. A., Nielsen A. B. and Holder A. J. (2003b) GaussView, rev. 3.0. Gaussian, Inc., Pittsburg, PA.
-
-
-
-
13
-
-
0035244949
-
Mechanisms of arsenic adsorption on amorphous oxides evaluated using macroscopic measurements, vibrational spectroscopy, and surface complexation modeling
-
Goldberg S., and Johnston C.T. Mechanisms of arsenic adsorption on amorphous oxides evaluated using macroscopic measurements, vibrational spectroscopy, and surface complexation modeling. J. Colloid Interfacial Sci. 234 (2001) 204-216
-
(2001)
J. Colloid Interfacial Sci.
, vol.234
, pp. 204-216
-
-
Goldberg, S.1
Johnston, C.T.2
-
14
-
-
50149108174
-
Thermodynamic model for arsenic speciation in sulfidic waters: a novel use of ab initio computations
-
Helz G., and Tossell J.A. Thermodynamic model for arsenic speciation in sulfidic waters: a novel use of ab initio computations. Geochim. Cosmochim. Acta. 72 18 (2008) 4457-4468
-
(2008)
Geochim. Cosmochim. Acta.
, vol.72
, Issue.18
, pp. 4457-4468
-
-
Helz, G.1
Tossell, J.A.2
-
15
-
-
0029540209
-
Oligomerization in As(III) sulfide solutions. Theoretical constraints and spectroscopic evidence
-
Helz G.R., Tossell J.A., Charnock J.M., Pattrick R.A.D., Vaughan D.J., and Garner C.D. Oligomerization in As(III) sulfide solutions. Theoretical constraints and spectroscopic evidence. Geochim. Cosmochim. Acta 59 (1995) 4591-4604
-
(1995)
Geochim. Cosmochim. Acta
, vol.59
, pp. 4591-4604
-
-
Helz, G.R.1
Tossell, J.A.2
Charnock, J.M.3
Pattrick, R.A.D.4
Vaughan, D.J.5
Garner, C.D.6
-
17
-
-
33947327736
-
Raman spectra and structures of arsenious acid and arsenites in aqueous solution
-
Loehr T.M., and Plane R.A. Raman spectra and structures of arsenious acid and arsenites in aqueous solution. Inorg. Chem. 7 (1968) 1708-1714
-
(1968)
Inorg. Chem.
, vol.7
, pp. 1708-1714
-
-
Loehr, T.M.1
Plane, R.A.2
-
19
-
-
0000340764
-
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
-
Montgomery J.A., Frisch M.J., Ochterski J.W., and Petersson G.A. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies. J. Chem. Phys. 110 (1999) 2822-2827
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2822-2827
-
-
Montgomery, J.A.1
Frisch, M.J.2
Ochterski, J.W.3
Petersson, G.A.4
-
20
-
-
0036801769
-
Experimental study of arsenic speciation in vapor phase to 500 °C: implications for As transport and fractionation in low-density crustal fluids and volcanic gases
-
Pokrovski G.S., Zakirov I., Roux J., Testemale D., Hazemann J.-L., Bychkov A.Yu., and Golikova G.V. Experimental study of arsenic speciation in vapor phase to 500 °C: implications for As transport and fractionation in low-density crustal fluids and volcanic gases. Geochim. Cosmochim. Acta 66 (2002) 3453-3480
-
(2002)
Geochim. Cosmochim. Acta
, vol.66
, pp. 3453-3480
-
-
Pokrovski, G.S.1
Zakirov, I.2
Roux, J.3
Testemale, D.4
Hazemann, J.-L.5
Bychkov, A.Yu.6
Golikova, G.V.7
-
21
-
-
2942574448
-
Effect of thioarsenite formation on arsenic(III) toxicity
-
Rader K.J., Dombrowski P.M., Farley K.J., Mahony J.D., and Di Toro D.M. Effect of thioarsenite formation on arsenic(III) toxicity. Environ. Toxicol. Chem. 23 (2004) 1649-1654
-
(2004)
Environ. Toxicol. Chem.
, vol.23
, pp. 1649-1654
-
-
Rader, K.J.1
Dombrowski, P.M.2
Farley, K.J.3
Mahony, J.D.4
Di Toro, D.M.5
-
22
-
-
11144354454
-
Experimental and theoretical characterization of arsenite in water: insights into the coordination environment of As{single bond}O
-
Ramirez-Solis A., Mukopadhyay R., Rosen B.P., and Stemmler T.L. Experimental and theoretical characterization of arsenite in water: insights into the coordination environment of As{single bond}O. Inorg. Chem. 43 (2004) 2954-2959
-
(2004)
Inorg. Chem.
, vol.43
, pp. 2954-2959
-
-
Ramirez-Solis, A.1
Mukopadhyay, R.2
Rosen, B.P.3
Stemmler, T.L.4
-
23
-
-
33745780523
-
3 species and thermochemistry at the HF, DFT(B3LYP), MP2, MP4 and CCSD(T) levels of theory
-
3 species and thermochemistry at the HF, DFT(B3LYP), MP2, MP4 and CCSD(T) levels of theory. J. Phys. Chem. A 110 (2006) 7637-7641
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 7637-7641
-
-
Ramirez-Solis, A.1
Hernandez-Cobos, J.2
Vargas, C.3
-
24
-
-
0037259114
-
Thermodynamic model of inorganic arsenic species in aqueous solutions. Potentiometric study of the hydrolytic equilibrium of arsenious acid
-
Raposo J.C., Sanz J., Zuloaga O., Olazabal M.A., and Madariaga J.M. Thermodynamic model of inorganic arsenic species in aqueous solutions. Potentiometric study of the hydrolytic equilibrium of arsenious acid. J. Solut. Chem. 32 (2003) 253-262
-
(2003)
J. Solut. Chem.
, vol.32
, pp. 253-262
-
-
Raposo, J.C.1
Sanz, J.2
Zuloaga, O.3
Olazabal, M.A.4
Madariaga, J.M.5
-
25
-
-
36549098398
-
An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations
-
Scuseria G.E., and Schaefer III H.F. An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations. J. Chem. Phys. 89 (1989) 7382-7387
-
(1989)
J. Chem. Phys.
, vol.89
, pp. 7382-7387
-
-
Scuseria, G.E.1
Schaefer III, H.F.2
-
27
-
-
33746416690
-
A predictive model (ELTM) for As(III) adsorption and surface speciation on oxides consistent with spectroscopic data
-
Sverjensky D.A., and Fukushi K. A predictive model (ELTM) for As(III) adsorption and surface speciation on oxides consistent with spectroscopic data. Geochim. Cosmochim. Acta 70 (2006) 3778-3802
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 3778-3802
-
-
Sverjensky, D.A.1
Fukushi, K.2
-
29
-
-
84962463447
-
Thirty years of continuum solvation chemistry: a review and prospects for the near future
-
Tomasi J. Thirty years of continuum solvation chemistry: a review and prospects for the near future. Theor. Chem. Acc. 112 (2004) 184-203
-
(2004)
Theor. Chem. Acc.
, vol.112
, pp. 184-203
-
-
Tomasi, J.1
-
30
-
-
0030875877
-
Theoretical studies on arsenic oxide and hydroxide species in minerals and in aqueous solution
-
Tossell J. Theoretical studies on arsenic oxide and hydroxide species in minerals and in aqueous solution. Geochim. Cosmochim. Acta 61 (1997) 1613-1623
-
(1997)
Geochim. Cosmochim. Acta
, vol.61
, pp. 1613-1623
-
-
Tossell, J.1
-
31
-
-
0142229461
-
Calculations of the energetics for the oxidation of Sb(III) sulfides by elemental S and polysulfides in aqueous solution
-
Tossell J. Calculations of the energetics for the oxidation of Sb(III) sulfides by elemental S and polysulfides in aqueous solution. Geochim. Cosmochim. Acta 67 (2003) 3347-3354
-
(2003)
Geochim. Cosmochim. Acta
, vol.67
, pp. 3347-3354
-
-
Tossell, J.1
-
32
-
-
84961974166
-
A new method for incorporating solvent effects into the classical ab initio molecular and density functional theory frameworks for arbitrary shape cavities
-
Truong T.N., and Stefanovitch E.V. A new method for incorporating solvent effects into the classical ab initio molecular and density functional theory frameworks for arbitrary shape cavities. Chem. Phys. Lett. 240 (1995) 253-260
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 253-260
-
-
Truong, T.N.1
Stefanovitch, E.V.2
-
33
-
-
53349149566
-
-
Wagman D. D., Evans W. H., Parker V. B., Schumm R. H., Halow I., Bailey S. M., Churney K. L. and Nuttall R. L. (1982) The NBS Tables of Thermodynamic Properties: Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units. ACS and AIP for NBS.
-
Wagman D. D., Evans W. H., Parker V. B., Schumm R. H., Halow I., Bailey S. M., Churney K. L. and Nuttall R. L. (1982) The NBS Tables of Thermodynamic Properties: Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units. ACS and AIP for NBS.
-
-
-
-
35
-
-
1242312984
-
A Raman spectroscopic study of arsenite and thioarsenite species in aqueous solution at 25 °C
-
Wood S.A., Tait C.D., and Janecky D.R. A Raman spectroscopic study of arsenite and thioarsenite species in aqueous solution at 25 °C. Geochem. Trans. 3 (2002) 31-39
-
(2002)
Geochem. Trans.
, vol.3
, pp. 31-39
-
-
Wood, S.A.1
Tait, C.D.2
Janecky, D.R.3
|