-
1
-
-
11744322674
-
Energy-adjusted ab initio pseudopotentials for the second and third row transtition elements
-
D. Andrae U. Haussermann M. Dolg H. Stoll and H. Preuss Energy-adjusted ab initio pseudopotentials for the second and third row transtition elements Theor. Chim. Acta 77 1990 123-141
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 123-141
-
-
Andrae, D.1
Haussermann, U.2
Dolg, M.3
Stoll, H.4
Preuss, H.5
-
2
-
-
0030570285
-
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
-
R. Bauernschmitt and R. Ahlrichs Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Chem. Phys. Lett. 256 1996 454-464
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 454-464
-
-
Bauernschmitt, R.1
Ahlrichs, R.2
-
3
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
4
-
-
0002452545
-
Equilibrium and rate constants for mononuclear oxothiomolybdata interconversions
-
J.E. Brule Y.T. Hayden K.P. Callahan and J.O. Edwards Equilibrium and rate constants for mononuclear oxothiomolybdata interconversions Gazz. Chim. Ital. 118 1988 93-99
-
(1988)
Gazz. Chim. Ital.
, vol.118
, pp. 93-99
-
-
Brule, J.E.1
Hayden, Y.T.2
Callahan, K.P.3
Edwards, J.O.4
-
5
-
-
26944481759
-
Structure and reactivity of the oxyanions of transition metals
-
A. Carringon and M.C.R. Symons Structure and reactivity of the oxyanions of transition metals Chem. Rev. 63 1963 443-460
-
(1963)
Chem. Rev.
, vol.63
, pp. 443-460
-
-
Carringon, A.1
Symons, M.C.R.2
-
8
-
-
0030434843
-
Rhenium and molybdenum enrichments in sediments as indicators of oxic, suboxic and sulfidic conditions of deposition
-
J. Crusius S. Calvert T. Pedersen and D. Sage Rhenium and molybdenum enrichments in sediments as indicators of oxic, suboxic and sulfidic conditions of deposition Earth Planet. Sci. Lett. 145 1996 65-78
-
(1996)
Earth Planet. Sci. Lett.
, vol.145
, pp. 65-78
-
-
Crusius, J.1
Calvert, S.2
Pedersen, T.3
Sage, D.4
-
9
-
-
0034732573
-
Molybdenum (VI) equilibria at high perchloric acid concentration
-
J.J. Cruywagen and J.B.B. Heyns Molybdenum (VI) equilibria at high perchloric acid concentration Polyhedron 19 2000 907-911
-
(2000)
Polyhedron
, vol.19
, pp. 907-911
-
-
Cruywagen, J.J.1
Heyns, J.B.B.2
-
10
-
-
0034089852
-
Molybdenum (VI) speciation in sulfidic waters: Stability and lability of thiomolybdates
-
B.E. Erickson and G.R. Helz Molybdenum (VI) speciation in sulfidic waters: Stability and lability of thiomolybdates Geochim. Cosmochim. Acta 64 2000 1149-1158
-
(2000)
Geochim. Cosmochim. Acta
, vol.64
, pp. 1149-1158
-
-
Erickson, B.E.1
Helz, G.R.2
-
12
-
-
21044439286
-
-
GAUSSIAN 98, Rev. A.9.3. Gaussian, Pittsburgh, Pennsylvania
-
Frisch M. J., Trucks G. W.; Schlegel H. B., Sciueria G. E., Robb M. A., Cheeseman J. R., Zakrzewski V. G., Montgomery J. A., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P. M. W., Johnson B. G., Chen W., Wong M. W., Andres J. L., Head-Gordon M,; Replogle E. S., and Pople, J. A (1998) GAUSSIAN 98, Rev. A.9.3. Gaussian, Pittsburgh, Pennsylvania.
-
(1998)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Sciueria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
13
-
-
24244476688
-
Ferrocene as an internal standard for electrochemical measurements
-
R.R. Gagne C.A. Koval and G.C. Lisensky Ferrocene as an internal standard for electrochemical measurements Inorg. Chem. 19 1980 2854-2855
-
(1980)
Inorg. Chem.
, vol.19
, pp. 2854-2855
-
-
Gagne, R.R.1
Koval, C.A.2
Lisensky, G.C.3
-
14
-
-
0000665709
-
Adiabatic connection to Kohn-Sham theory
-
J. Harris Adiabatic connection to Kohn-Sham theory Phys. Rev. A 29 1984 1648-1659
-
(1984)
Phys. Rev. A
, vol.29
, pp. 1648-1659
-
-
Harris, J.1
-
18
-
-
0033664113
-
Thiomolybdates - Simple but very versatile reagents
-
S.H. Laurie Thiomolybdates - simple but very versatile reagents Eur. J. Inorg. Chem. 2000 2443-2450
-
(2000)
Eur. J. Inorg. Chem.
, pp. 2443-2450
-
-
Laurie, S.H.1
-
19
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
C. Lee W. Yang and R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 1988 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
20
-
-
0037442059
-
Platinum-group elements (PGE) and rhenium in marine sediments across the Cretaceous-Tertiary boundary: Constraints on Re-PGE transport in the marine environment
-
C.-T.A. Lee G.J. Wasserburg and F.T. Kyte Platinum-group elements (PGE) and rhenium in marine sediments across the Cretaceous-Tertiary boundary: Constraints on Re-PGE transport in the marine environment Geochim. Cosmochim. Acta 67 2003 655-670
-
(2003)
Geochim. Cosmochim. Acta
, vol.67
, pp. 655-670
-
-
Lee, C.-T.A.1
Wasserburg, G.J.2
Kyte, F.T.3
-
21
-
-
1842783101
-
Molecular modeling of environmentally important processes
-
A. Lewis J.A. Bumpus D.G. Truhlar and C.J. Cramer Molecular modeling of environmentally important processes Reduction potentials J. Chem. Educ. 81 2004 596-604
-
(2004)
J. Chem. Educ.
, vol.81
, pp. 596-604
-
-
Lewis, A.1
Bumpus, J.A.2
Truhlar, D.G.3
Cramer, C.J.4
-
22
-
-
84962367570
-
Incorporating protein environments in density functional theory: A self-consistent reaction field calculation of redox potentials of [2Fe2S] clusters in ferredoxin and phtalate dioxygenase reductase
-
J. Li M.R. Nelson C.Y. Peng D. Bashford and L. Noodleman Incorporating protein environments in density functional theory: A self-consistent reaction field calculation of redox potentials of [2Fe2S] clusters in ferredoxin and phtalate dioxygenase reductase J. Phys. Chem. A 102 1998 6311-6324
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 6311-6324
-
-
Li, J.1
Nelson, M.R.2
Peng, C.Y.3
Bashford, D.4
Noodleman, L.5
-
23
-
-
0000192330
-
Density functional and electrostatic calculations of manganese sueperoxide dismutase active site complexes in protein environments
-
J. Li C.L. Fisher R. Konbecny D. Bashford and L. Noodleman Density functional and electrostatic calculations of manganese sueperoxide dismutase active site complexes in protein environments Inorg. Chem. 38 1999 929-939
-
(1999)
Inorg. Chem.
, vol.38
, pp. 929-939
-
-
Li, J.1
Fisher, C.L.2
Konbecny, R.3
Bashford, D.4
Noodleman, L.5
-
24
-
-
84962424896
-
Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods
-
M.D. Liptak and G.C. Shields Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods Int. J. Quant. Chem. 85 2001 727-741
-
(2001)
Int. J. Quant. Chem.
, vol.85
, pp. 727-741
-
-
Liptak, M.D.1
Shields, G.C.2
-
26
-
-
17044407519
-
n- (M=Mo, W, Re). XANES spectra and SCF-Xα-SW calculations
-
n- (M=Mo, W, Re). XANES spectra and SCF-Xα-SW calculations Chem. Phys. Lett. 225 1994 359-363
-
(1994)
Chem. Phys. Lett.
, vol.225
, pp. 359-363
-
-
Muller, A.1
Wittneben, V.2
Diemann, E.3
Hormes, J.4
Kuetgens, U.5
-
28
-
-
0000666472
-
Estimation of the dissolved structures and condensation reactivities of mononuclear molybdenum (VI) species in solution using the UV-vis absorption spectra and molecular orbital calculation DV-Xα
-
T. Ozeki H. Adachi and S. Ikeda Estimation of the dissolved structures and condensation reactivities of mononuclear molybdenum (VI) species in solution using the UV-vis absorption spectra and molecular orbital calculation DV-Xα Bull. Chem. Soc. Jpn. 69 1996 619-625
-
(1996)
Bull. Chem. Soc. Jpn.
, vol.69
, pp. 619-625
-
-
Ozeki, T.1
Adachi, H.2
Ikeda, S.3
-
30
-
-
0011682081
-
Quadratic configuration interaction. A general technique for determining electron correlation energies
-
J.A. Pople M. Head-Gordon and K. Raghavachari Quadratic configuration interaction. A general technique for determining electron correlation energies J. Chem. Phys. 87 1987 5968-5975
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968-5975
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
31
-
-
85005470381
-
Scaling factors for obtaining vibrational frequencies and zero-point energies from HF/6-31G* and MP2/6-31G* harmonic frequencies
-
J.A. Pople A.P. Scott M.W. Wong and L. Radom Scaling factors for obtaining vibrational frequencies and zero-point energies from HF/ 6-31G* and MP2/6-31G* harmonic frequencies Isr. J. Chem. 33 1993 345-350
-
(1993)
Isr. J. Chem.
, vol.33
, pp. 345-350
-
-
Pople, J.A.1
Scott, A.P.2
Wong, M.W.3
Radom, L.4
-
32
-
-
0346333157
-
Research on soluble metal sulfides: From polysulfido complexes to functional models for the hydrogenases
-
T.B. Rauchfuss Research on soluble metal sulfides: From polysulfido complexes to functional models for the hydrogenases Inorg. Chem. 43 2004 14-26
-
(2004)
Inorg. Chem.
, vol.43
, pp. 14-26
-
-
Rauchfuss, T.B.1
-
34
-
-
84893169025
-
General atomic and molecular electronic structure system
-
M.W. Schmidt K.K. Baldridge J.A. Boatz S.T. Elbert M.S. Gordon J.H. Jensen S. Koseki N. Matsunag K.A. Nguyen S.J. Su T.L. Windus M. Dupuis and J.A. Mongomery General atomic and molecular electronic structure system J. Comput. Chem. 14 1993 1347-1363
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunag, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Mongomery, J.A.13
-
35
-
-
0001510524
-
Relativistic compact effective core potentials and efficient, shared-exponent basis sets for the third-, fourth- and fifth-row atoms
-
W.J. Stevens M. Krauss H. Basch and P.G. Jansen Relativistic compact effective core potentials and efficient, shared-exponent basis sets for the third-, fourth- and fifth-row atoms Canad. J. Chem. 70 1992 612-630
-
(1992)
Canad. J. Chem.
, vol.70
, pp. 612-630
-
-
Stevens, W.J.1
Krauss, M.2
Basch, H.3
Jansen, P.G.4
-
36
-
-
0000392369
-
Transition metal sulfur chemistry: Biological and industrial significance and key trends
-
E.I. Stiefel and K. Matsumoto eds. ACS Symposium Series
-
E.I. Stiefel Transition metal sulfur chemistry: Biological and industrial significance and key trends In E.I. Stiefel and K. Matsumoto eds. Transition Metal Sulfur Chemistry: Biological and Industrial Significance Vol. 653 1996 2-38 ACS Symposium Series
-
(1996)
Transition Metal Sulfur Chemistry: Biological and Industrial Significance
, vol.653
, pp. 2-38
-
-
Stiefel, E.I.1
-
37
-
-
0032533083
-
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large moleculees
-
R.E. Stratmann G.E. Scuseria and M.J. Frisch An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large moleculees J. Chem. Phys. 109 1998 8218-8224
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
38
-
-
0142229461
-
Calculation of the energetics for the oxidation of Sb(III) sulfides by elemental S and polysulfides in aqueous solution
-
J.A. Tossell Calculation 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.A.1
-
39
-
-
3042676815
-
Calculation of the visible-UV absorption spectra of hydrogensulfide, bisulfide, polysulfides and As and Sb sulfides, in aqueous solution
-
J.A. Tossell Calculation of the visible-UV absorption spectra of hydrogensulfide, bisulfide, polysulfides and As and Sb sulfides, in aqueous solution Geochem. Trans. 4 2004 28-33
-
(2004)
Geochem. Trans.
, vol.4
, pp. 28-33
-
-
Tossell, J.A.1
-
40
-
-
84961974166
-
A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity
-
T.N. Truong and E.V. Stefanovich A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity Chem. Phys. Lett. 240 1995 253-260
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 253-260
-
-
Truong, T.N.1
Stefanovich, E.V.2
-
41
-
-
0036839065
-
Catalysis by mineral surfaces: Implications for Mo geochemistry in anoxic environments
-
Vorlicek, T. P. and Helz, G. R. (2992) Catalysis by mineral surfaces: Implications for Mo geochemistry in anoxic environments. Geochim. Cosmochim. Acta 66, 3679-3692.
-
(2992)
Geochim. Cosmochim. Acta
, vol.66
, pp. 3679-3692
-
-
Vorlicek, T.P.1
Helz, G.R.2
-
42
-
-
0000545745
-
A method for computing one-electron reduction potentials and its application to p-benzoquinone in water at 300 K
-
R.A. Wheeler A method for computing one-electron reduction potentials and its application to p-benzoquinone in water at 300 K J. Am. Chem. Soc. 116 1994 11048-11051
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 11048-11051
-
-
Wheeler, R.A.1
-
43
-
-
0242371059
-
Solubility and speciation of rhenium in anoxic environments at ambient temperature and applications to the Black Sea
-
Y. Xiong Solubility and speciation of rhenium in anoxic environments at ambient temperature and applications to the Black Sea Deep-Sea Res. I 50 2003 681-690
-
(2003)
Deep-Sea Res. I
, vol.50
, pp. 681-690
-
-
Xiong, Y.1
-
44
-
-
0033600194
-
2 and the dominant oxidation state of rhenium in hydrothermal solutions
-
2 and the dominant oxidation state of rhenium in hydrothermal solutions Chem. Geol. 158 1999 245-256
-
(1999)
Chem. Geol.
, vol.158
, pp. 245-256
-
-
Xiong, Y.1
Wood, S.A.2
-
45
-
-
4243622507
-
n- (M=Mo, Tc, Ru; W, Re, Os). A quantum chemical study
-
n- (M=Mo, Tc, Ru; W, Re, Os). A quantum chemical study Inorg. Chem. 38 1999 6101-6105
-
(1999)
Inorg. Chem.
, vol.38
, pp. 6101-6105
-
-
Zalis, S.1
Stoll, H.2
Baerends, E.J.3
Kaim, W.4
-
46
-
-
0029633413
-
Ab initio electronic structure calculation of the redox potentials of bacteriochlorophyll and bacteriopheophytin in solution
-
L.Y. Zhang and R.A. Friesner Ab initio electronic structure calculation of the redox potentials of bacteriochlorophyll and bacteriopheophytin in solution J. Phys. Chem. 99 1995 16479-16482
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 16479-16482
-
-
Zhang, L.Y.1
Friesner, R.A.2
|