-
1
-
-
4243539377
-
Electronic structure calculations on workstation computers: The program system Turbomole
-
Ahlrichs, R., Bär, M., Häser, M., Horn, H. Kölmel, C. 1989. Electronic structure calculations on workstation computers: the program system Turbomole. Chemical Physics Letters, 162, 165 169.
-
(1989)
Chemical Physics Letters
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
2
-
-
0037034458
-
Solvent effects on hydrogen bonds - A theoretical study
-
Aquino, A.J.A., Tunega, D., Haberhauer, G., Gerzabek, M.H. Lischka, H. 2002. Solvent effects on hydrogen bonds - a theoretical study. Journal of Physical Chemistry A, 106, 1862 1871.
-
(2002)
Journal of Physical Chemistry a
, vol.106
, pp. 1862-1871
-
-
Aquino, A.J.A.1
Tunega, D.2
Haberhauer, G.3
Gerzabek, M.H.4
Lischka, H.5
-
3
-
-
84962428223
-
A density functional theoretical study on solvated Al3+/oxalate complexes: Structures and thermodynamic properties
-
Aquino, A.J.A., Tunega, D., Harberhauer, G., Gerzabek, M. Lischka, H. 2000. A density functional theoretical study on solvated Al3+/oxalate complexes: structures and thermodynamic properties. Physical Chemistry Chemical Physics, 2, 2845 2850.
-
(2000)
Physical Chemistry Chemical Physics
, vol.2
, pp. 2845-2850
-
-
Aquino, A.J.A.1
Tunega, D.2
Harberhauer, G.3
Gerzabek, M.4
Lischka, H.5
-
4
-
-
84962343477
-
A density-functional investigation of aluminum (III)-citrate complexes
-
Aquino, A.J.A., Tunega, D., Harberhauer, G., Gerzabek, M. Lischka, H. 2001. A density-functional investigation of aluminum (III)-citrate complexes. Physical Chemistry Chemical Physics, 3, 1979 1985.
-
(2001)
Physical Chemistry Chemical Physics
, vol.3
, pp. 1979-1985
-
-
Aquino, A.J.A.1
Tunega, D.2
Harberhauer, G.3
Gerzabek, M.4
Lischka, H.5
-
5
-
-
0029663310
-
Pesticide sorption by allophanic and non-allophanic soils of New Zealand
-
Baskaran, S., Bolan, N.S., Rahman, A. Tillman, R.W. 1996. Pesticide sorption by allophanic and non-allophanic soils of New Zealand. New Zealand Journal of Agricultural Research, 39, 297 310.
-
(1996)
New Zealand Journal of Agricultural Research
, vol.39
, pp. 297-310
-
-
Baskaran, S.1
Bolan, N.S.2
Rahman, A.3
Tillman, R.W.4
-
6
-
-
0032749515
-
Biosensing 2,4-dichlorophenol toxicity during biodegradation by Burkholderia sp. RASC c2 in soil
-
Beaton, Y., Shaw, L.J., Glover, L.A., Meharg, A.A. Killham, K. 1999. Biosensing 2,4-dichlorophenol toxicity during biodegradation by Burkholderia sp. RASC c2 in soil. Environmental Science and Technology, 33, 4086 4091.
-
(1999)
Environmental Science and Technology
, vol.33
, pp. 4086-4091
-
-
Beaton, Y.1
Shaw, L.J.2
Glover, L.A.3
Meharg, A.A.4
Killham, K.5
-
7
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A.D. 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A, 38, 3098 3100.
-
(1988)
Physical Review a
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
8
-
-
0030619754
-
Computer modelling of partial specific volumes of humic substances
-
Birkett, J.W., Jones, M.N., Bryan, N.D. Livens, F.R. 1997. Computer modelling of partial specific volumes of humic substances. European Journal of Soil Science, 48, 131 137.
-
(1997)
European Journal of Soil Science
, vol.48
, pp. 131-137
-
-
Birkett, J.W.1
Jones, M.N.2
Bryan, N.D.3
Livens, F.R.4
-
9
-
-
84890021933
-
The calculation of small molecular interactions by differences of separate total energies - Some procedures with reduced errors
-
Boys, S.F. Bernardi, F. 1970. The calculation of small molecular interactions by differences of separate total energies - some procedures with reduced errors. Molecular Physics, 19, 553 566.
-
(1970)
Molecular Physics
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
11
-
-
0032789261
-
Ames assays and unscheduled DNA synthesis assays on 2,4- dichlorophenoxyacetic acid and its derivatives
-
Charles, J.M., Cunny, H.C., Wilson, R.D., Bus, J.S., Lawlor, T.E., Cifone, M.A., Fellows, M Gollapundi, B. 1999. Ames assays and unscheduled DNA synthesis assays on 2,4-dichlorophenoxyacetic acid and its derivatives. Mutation Research - Genetic Toxicology and Environmental Mutagenesis, 444, 207 216.
-
(1999)
Mutation Research - Genetic Toxicology and Environmental Mutagenesis
, vol.444
, pp. 207-216
-
-
Charles, J.M.1
Cunny, H.C.2
Wilson, R.D.3
Bus, J.S.4
Lawlor, T.E.5
Cifone, M.A.6
Fellows, M.7
Gollapundi, B.8
-
12
-
-
2642564586
-
Theoretical and spectroscopic investigations of a complex of Al (III) with caffeic acid
-
Cornard, J.P. Lapouge, C. 2004. Theoretical and spectroscopic investigations of a complex of Al (III) with caffeic acid. Journal of Physical Chemistry A, 108, 4470 4478.
-
(2004)
Journal of Physical Chemistry a
, vol.108
, pp. 4470-4478
-
-
Cornard, J.P.1
Lapouge, C.2
-
13
-
-
28244501048
-
Computational and spectroscopic characterization of the molecular and electronic structure of the Pb (II) -quercetin complex
-
Cornard, J.P., Dangleterre, L. Lapouge, C. 2005. Computational and spectroscopic characterization of the molecular and electronic structure of the Pb (II) -quercetin complex. Journal of Physical Chemistry A, 109, 10044 10051.
-
(2005)
Journal of Physical Chemistry a
, vol.109
, pp. 10044-10051
-
-
Cornard, J.P.1
Dangleterre, L.2
Lapouge, C.3
-
14
-
-
84962359221
-
Ab initio study of solvated molecules: A new implementation of the polarizable continuum model
-
Cossi, M., Barone, V., Cammi, R. Tomasi, J. 1996. Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chemical Physics Letters, 255, 327 335.
-
(1996)
Chemical Physics Letters
, vol.255
, pp. 327-335
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
15
-
-
0001188328
-
Properties of hydrogen-bonded complexes obtained from the B3LYP functional with 6-31G (d,p) and 6-31+G (d,p) basis sets: Comparison with MP2/6-31+G (d,p) results and experimental data
-
Del Bene, J.E., Person, W.B. Szczepaniak, K. 1995. Properties of hydrogen-bonded complexes obtained from the B3LYP functional with 6-31G (d,p) and 6-31+G (d,p) basis sets: comparison with MP2/6-31+G (d,p) results and experimental data. Journal of Physical Chemistry, 99, 10705 10707.
-
(1995)
Journal of Physical Chemistry
, vol.99
, pp. 10705-10707
-
-
Del Bene, J.E.1
Person, W.B.2
Szczepaniak, K.3
-
16
-
-
0035142439
-
Diffuse geographic distribution of herbicides in northern prairie wetlands
-
Donald, D.B., Gurprasad, N.P., Quinnett-Abbott, L. Cash, K. 2001. Diffuse geographic distribution of herbicides in northern prairie wetlands. Environmental Toxicology and Chemistry, 20, 273 279.
-
(2001)
Environmental Toxicology and Chemistry
, vol.20
, pp. 273-279
-
-
Donald, D.B.1
Gurprasad, N.P.2
Quinnett-Abbott, L.3
Cash, K.4
-
17
-
-
0034795112
-
Sorption of weak organic acids in soils: Clofencet, 2,4-D and salicylic acid
-
Dubus, I.G., Barriuso, E. Calvet, R. 2001. Sorption of weak organic acids in soils: clofencet, 2,4-D and salicylic acid. Chemosphere, 45, 767 774.
-
(2001)
Chemosphere
, vol.45
, pp. 767-774
-
-
Dubus, I.G.1
Barriuso, E.2
Calvet, R.3
-
18
-
-
0037013651
-
Spectroscopic approaches to the study of the interaction of aluminum with humic substances
-
Elkins, K.M. Nelson, D.J. 2002. Spectroscopic approaches to the study of the interaction of aluminum with humic substances, Coordination Chemistry Reviews, 228, 205 225.
-
(2002)
Coordination Chemistry Reviews
, vol.228
, pp. 205-225
-
-
Elkins, K.M.1
Nelson, D.J.2
-
19
-
-
0141704726
-
-
Gaussian, Inc, Pittsburgh, PA.
-
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R. et al. 2003. Gaussian03, Revision B 02. Gaussian, Inc, Pittsburgh, PA.
-
(2003)
Gaussian03, Revision B 02.
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
-
20
-
-
0001726242
-
Vapor phase association in acetic and trifluoroacetic acids. Thermal conductivity measurements and molecular orbital calculations
-
Frurip, D.J. Curtiss, L.A. Blander, M. 1980. Vapor phase association in acetic and trifluoroacetic acids. Thermal conductivity measurements and molecular orbital calculations. Journal of the American Chemical Society, 102, 2610 2616.
-
(1980)
Journal of the American Chemical Society
, vol.102
, pp. 2610-2616
-
-
Frurip, D.J.1
Curtiss, L.A.2
Blander, M.3
-
21
-
-
84962339761
-
Molecular modelling - Opportunities for soil research
-
Gerzabek, M.H., Aquino, A.J.A., Haberhauer, G., Tunega, D. Lischka, H. 2001. Molecular modelling - opportunities for soil research. Die Bodenkultur, 52, 133 146.
-
(2001)
Die Bodenkultur
, vol.52
, pp. 133-146
-
-
Gerzabek, M.H.1
Aquino, A.J.A.2
Haberhauer, G.3
Tunega, D.4
Lischka, H.5
-
22
-
-
18744362402
-
Influence of fulvic and humic acids on Cd-toxicity and Ni-toxicity to Zea mays (L.)
-
Gerzabek, M.H. Ullah, S.M. 1990. Influence of fulvic and humic acids on Cd-toxicity and Ni-toxicity to Zea mays (L.). Die Bodenkultur, 41, 115 124.
-
(1990)
Die Bodenkultur
, vol.41
, pp. 115-124
-
-
Gerzabek, M.H.1
Ullah, S.M.2
-
23
-
-
15944407945
-
Influence of Pb (II) on the radical properties of humic substances and model compounds
-
Giannakopoulos, E., Christoforidis, K.C., Tsipis, A., Jerzykiewicz, M. Deligiannakis, Y. 2005. Influence of Pb (II) on the radical properties of humic substances and model compounds. Journal of Physical Chemistry A, 109, 2223 2232.
-
(2005)
Journal of Physical Chemistry a
, vol.109
, pp. 2223-2232
-
-
Giannakopoulos, E.1
Christoforidis, K.C.2
Tsipis, A.3
Jerzykiewicz, M.4
Deligiannakis, Y.5
-
24
-
-
0037194917
-
An ab initio quantum mechanical study of hydrogen-bonded complexes of biological interest
-
Huang, N. MacKerell, A.D. 2002. An ab initio quantum mechanical study of hydrogen-bonded complexes of biological interest. Journal of Physical Chemistry A, 106, 7820 7827.
-
(2002)
Journal of Physical Chemistry a
, vol.106
, pp. 7820-7827
-
-
Huang, N.1
MacKerell, A.D.2
-
25
-
-
84961980743
-
COSMO - A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt, A. Schüürmann, G. 1993. COSMO - a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. Journal of the Chemical Society - Perkin Transactions 2, 5, 799 805.
-
(1993)
Journal of the Chemical Society - Perkin Transactions 2
, vol.5
, pp. 799-805
-
-
Klamt, A.1
Schüürmann, G.2
-
26
-
-
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. 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37, 785 789.
-
(1988)
Physical Review B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
28
-
-
0001488630
-
Hydrogen bonding and density functional calculations: The B3LYP approach as the shortest way to MP2 results
-
Lozynski, M., Rusinska-Roszak, D. Mack, H.G. 1998. Hydrogen bonding and density functional calculations: the B3LYP approach as the shortest way to MP2 results. Journal of Physical Chemistry A, 102, 2899 2903.
-
(1998)
Journal of Physical Chemistry a
, vol.102
, pp. 2899-2903
-
-
Lozynski, M.1
Rusinska-Roszak, D.2
MacK, H.G.3
-
29
-
-
24644524053
-
Infrared spectroscopic evidence supporting heterogeneous site binding models for humic substances
-
Lumsdon, D.G. Fraser, A.R. 2005. Infrared spectroscopic evidence supporting heterogeneous site binding models for humic substances. Environmental Science and Technology, 39, 6624 6631.
-
(2005)
Environmental Science and Technology
, vol.39
, pp. 6624-6631
-
-
Lumsdon, D.G.1
Fraser, A.R.2
-
30
-
-
0032171354
-
Sorption of glyphosate and Cu (II) on a natural fulvic acid complex: Mutual influence
-
Maqueda, C., Morillo, E., Undabeytia, T. Martin, F. 1998. Sorption of glyphosate and Cu (II) on a natural fulvic acid complex: mutual influence. Chemosphere, 37, 1063 1072.
-
(1998)
Chemosphere
, vol.37
, pp. 1063-1072
-
-
Maqueda, C.1
Morillo, E.2
Undabeytia, T.3
Martin, F.4
-
32
-
-
0038596731
-
Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr
-
Miehlich, B., Savin, A., Stoll, H. Preuss, H. 1989. Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr. Chemical Physics Letters, 157, 200 206.
-
(1989)
Chemical Physics Letters
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
33
-
-
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. 1981. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chemical Physics, 55, 117 129.
-
(1981)
Chemical Physics
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
34
-
-
84962432699
-
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes
-
Miertus, S. Tomasi, J. 1982. Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes. Journal of Chemical Physics, 65, 239 245.
-
(1982)
Journal of Chemical Physics
, vol.65
, pp. 239-245
-
-
Miertus, S.1
Tomasi, J.2
-
35
-
-
0027082573
-
A comprehensive integrated review and evaluation of the scientific evidence relating to the safety of the herbicide 2,4-D
-
Munro, I.C., Carlo, G.L., Orr, J.C., Sund, K.G., Wilson, R.M., Kennepohl, E., Lynch, B.S., Jablinske, M. Lee, N.L. 1992. A comprehensive integrated review and evaluation of the scientific evidence relating to the safety of the herbicide 2,4-D. Journal of the American College of Toxicology, 11, 559 664.
-
(1992)
Journal of the American College of Toxicology
, vol.11
, pp. 559-664
-
-
Munro, I.C.1
Carlo, G.L.2
Orr, J.C.3
Sund, K.G.4
Wilson, R.M.5
Kennepohl, E.6
Lynch, B.S.7
Jablinske, M.8
Lee, N.L.9
-
36
-
-
0035810499
-
V. Sonolysis of 2,4-dichlorophenoxyacetic acid in aqueous solutions. Evidence for (OH)-O-center dot-radical-mediated degradation
-
Peller, J., Wiest, O. Kamat, P. 2001. V. Sonolysis of 2,4-dichlorophenoxyacetic acid in aqueous solutions. Evidence for (OH)-O-center dot-radical-mediated degradation. Journal of Physical Chemistry A, 105, 3176 3181.
-
(2001)
Journal of Physical Chemistry a
, vol.105
, pp. 3176-3181
-
-
Peller, J.1
Wiest, O.2
Kamat, P.3
-
37
-
-
0037660364
-
Synergy of combining sonolysis and photocatalysis in the degradation and mineralization of chlorinated aromatic compounds
-
Peller, J., Wiest, O. Kamat, P.V. 2003. Synergy of combining sonolysis and photocatalysis in the degradation and mineralization of chlorinated aromatic compounds. Environmental Science and Technology, 37, 1926 1932.
-
(2003)
Environmental Science and Technology
, vol.37
, pp. 1926-1932
-
-
Peller, J.1
Wiest, O.2
Kamat, P.V.3
-
39
-
-
3042527852
-
Larvicidal Cry proteins from Bacillus thuringiensis are released in root exudates of transgenic B. thuringiensis corn, potato, and rice but not of B. thuringiensis canola, cotton, and tobacco
-
Saxena, D., Stewart, C.N., Altosaar, I., Shu, Q.Y. Stotzky, G. 2004. Larvicidal Cry proteins from Bacillus thuringiensis are released in root exudates of transgenic B. thuringiensis corn, potato, and rice but not of B. thuringiensis canola, cotton, and tobacco. Plant Physiology and Biochemistry, 42, 383 387.
-
(2004)
Plant Physiology and Biochemistry
, vol.42
, pp. 383-387
-
-
Saxena, D.1
Stewart, C.N.2
Altosaar, I.3
Shu, Q.Y.4
Stotzky, G.5
-
40
-
-
26344435738
-
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
-
Schäfer, A., Horn, H. Ahlrichs, R. 1992. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. Journal of Chemical Physics, 97, 2571 2577.
-
(1992)
Journal of Chemical Physics
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
41
-
-
0039209924
-
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
-
Schäfer, A., Huber, C. Ahlrichs, R. 1994. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. Journal of Chemical Physics, 100, 5829 5835.
-
(1994)
Journal of Chemical Physics
, vol.100
, pp. 5829-5835
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
44
-
-
0032636372
-
Analytical pyrolysis and computational chemistry of aquatic humic substances and dissolved organic matter
-
Schulten, H.R. 1999. Analytical pyrolysis and computational chemistry of aquatic humic substances and dissolved organic matter. Journal of Analytical and Applied Pyrolysis, 49, 385 415.
-
(1999)
Journal of Analytical and Applied Pyrolysis
, vol.49
, pp. 385-415
-
-
Schulten, H.R.1
-
45
-
-
0030387769
-
Characterization of humic and soil particles by analytical pyrolysis and computer modeling
-
Schulten, H.R. Leinweber, P. 1996. Characterization of humic and soil particles by analytical pyrolysis and computer modeling. Journal of Analytical and Applied Pyrolysis, 38, 1 53.
-
(1996)
Journal of Analytical and Applied Pyrolysis
, vol.38
, pp. 1-53
-
-
Schulten, H.R.1
Leinweber, P.2
-
46
-
-
0001302847
-
Analytical pyrolysis and computer modeling of humic and soil particles
-
In: eds. P.M. Huang, N. Senesi. J. Buffle. pp. John Wiley, New York.
-
Schulten, H.R., Leinweber, P. Schnitzer, M. 1998. Analytical pyrolysis and computer modeling of humic and soil particles. In: Structure and Surface Reactions of Soil Particles (eds P.M. Huang, N. Senesi J. Buffle pp. 281 324. John Wiley, New York.
-
(1998)
Structure and Surface Reactions of Soil Particles
, pp. 281-324
-
-
Schulten, H.R.1
Leinweber, P.2
Schnitzer, M.3
-
47
-
-
23744452738
-
Molecular simulation of a model of dissolved organic matter
-
Sutton, R., Sposito, G., Diallo, M.S. Schulten, H.R. 2005. Molecular simulation of a model of dissolved organic matter. Environmental Toxicology and Chemistry, 24, 1902 1911.
-
(2005)
Environmental Toxicology and Chemistry
, vol.24
, pp. 1902-1911
-
-
Sutton, R.1
Sposito, G.2
Diallo, M.S.3
Schulten, H.R.4
-
49
-
-
11744256643
-
Molecular interactions in solution. An overview of methods based on continuous distributions of the solvent
-
Tomasi, J. Persico, M. 1994. Molecular interactions in solution. An overview of methods based on continuous distributions of the solvent. Chemical Reviews, 94, 2027 2094.
-
(1994)
Chemical Reviews
, vol.94
, pp. 2027-2094
-
-
Tomasi, J.1
Persico, M.2
-
50
-
-
0034224629
-
Interaction of the acetate anion with the hydrated Al3+ cation - A theoretical study
-
Tunega, D., Haberhauer, G., Gerzabek, M. Lischka, H. 2000. Interaction of the acetate anion with the hydrated Al3+ cation - a theoretical study. Journal of Physical Chemistry A, 104, 6824 6833.
-
(2000)
Journal of Physical Chemistry a
, vol.104
, pp. 6824-6833
-
-
Tunega, D.1
Haberhauer, G.2
Gerzabek, M.3
Lischka, H.4
-
51
-
-
0005567838
-
Influence of fulvic and humic acids on Cu-toxicity and V-toxicity to Zea mays (L.)
-
Ullah, S.M. Gerzabek, M.H. 1991. Influence of fulvic and humic acids on Cu-toxicity and V-toxicity to Zea mays (L.). Die Bodenkultur, 42, 123 134.
-
(1991)
Die Bodenkultur
, vol.42
, pp. 123-134
-
-
Ullah, S.M.1
Gerzabek, M.H.2
-
52
-
-
0242495915
-
Breakdown and movement of 2,4-D in soil under field conditions
-
Wilson, R.G. Cheng, H.H. 1976. Breakdown and movement of 2,4-D in soil under field conditions. Weed Science, 24, 461 466.
-
(1976)
Weed Science
, vol.24
, pp. 461-466
-
-
Wilson, R.G.1
Cheng, H.H.2
-
53
-
-
36449007277
-
Chemical relaxation of H bonds in formic acid vapor studied by resonant photoacoustic spectroscopy
-
Winkler, A., Mehl, J.B. Hess, P. 1994. Chemical relaxation of H bonds in formic acid vapor studied by resonant photoacoustic spectroscopy. Journal of Chemical Physics, 100, 2717 2727.
-
(1994)
Journal of Chemical Physics
, vol.100
, pp. 2717-2727
-
-
Winkler, A.1
Mehl, J.B.2
Hess, P.3
|