-
1
-
-
0037052865
-
Occurrence, fate, and removal of pharmaceutical residues in the aquatic environment: A review of recent research data
-
Heberer, T. Occurrence, fate, and removal of pharmaceutical residues in the aquatic environment: A review of recent research data Toxicol. Lett. 2002, 131 (1) 5-17
-
(2002)
Toxicol. Lett.
, vol.131
, Issue.1
, pp. 5-17
-
-
Heberer, T.1
-
2
-
-
0033383635
-
Pharmaceuticals and personal care products in the environment: Agents of subtle change?
-
Daughton, C. G.; Ternes, T. A. Pharmaceuticals and personal care products in the environment: Agents of subtle change? Environ. Health Perspect. 1999, 107 (Suppl. 6) 907-938
-
(1999)
Environ. Health Perspect.
, vol.107
, pp. 907-938
-
-
Daughton, C.G.1
Ternes, T.A.2
-
3
-
-
84885125793
-
Concentrations of prioritized pharmaceuticals in effluents from 50 large wastewater treatment plants in the US and implications for risk estimation
-
Kostich, M. S.; Batt, A. L.; Lazorchak, J. M. Concentrations of prioritized pharmaceuticals in effluents from 50 large wastewater treatment plants in the US and implications for risk estimation Environ. Pollut. 2014, 184, 354-359
-
(2014)
Environ. Pollut.
, vol.184
, pp. 354-359
-
-
Kostich, M.S.1
Batt, A.L.2
Lazorchak, J.M.3
-
4
-
-
0031986456
-
Occurrence, fate and effects of pharmaceutical substances in the environment: A review
-
Halling-Sorensen, B.; Nielsen, S. N.; Lanzky, P. F.; Ingerslev, F.; Lutzhoft, H. C. H.; Jorgensen, S. E. Occurrence, fate and effects of pharmaceutical substances in the environment: A review Chemosphere 1998, 36 (2) 357-394
-
(1998)
Chemosphere
, vol.36
, Issue.2
, pp. 357-394
-
-
Halling-Sorensen, B.1
Nielsen, S.N.2
Lanzky, P.F.3
Ingerslev, F.4
Lutzhoft, H.C.H.5
Jorgensen, S.E.6
-
6
-
-
84872579635
-
Ion-Exchange Affinity of Organic Cations to Natural Organic Matter: Influence of Amine Type and Nonionic Interactions at Two Different pHs
-
Droge, S. T. J.; Goss, K.-U. Ion-Exchange Affinity of Organic Cations to Natural Organic Matter: Influence of Amine Type and Nonionic Interactions at Two Different pHs Environ. Sci. Technol. 2013, 47 (2) 798-806
-
(2013)
Environ. Sci. Technol.
, vol.47
, Issue.2
, pp. 798-806
-
-
Droge, S.T.J.1
Goss, K.-U.2
-
7
-
-
0035449230
-
Sorption of veterinary pharmaceuticals in soils: A review
-
Tolls, J. Sorption of veterinary pharmaceuticals in soils: A review Environ. Sci. Technol. 2001, 35 (17) 3397-3406
-
(2001)
Environ. Sci. Technol.
, vol.35
, Issue.17
, pp. 3397-3406
-
-
Tolls, J.1
-
8
-
-
54349108090
-
Sorption of Ciprofloxacin and Oxytetracycline Zwitterions to Soils and Soil Minerals: Influence of Compound Structure
-
Carrasquillo, A. J.; Bruland, G. L.; Mackay, A. A.; Vasudevan, D. Sorption of Ciprofloxacin and Oxytetracycline Zwitterions to Soils and Soil Minerals: Influence of Compound Structure Environ. Sci. Technol. 2008, 42 (20) 7634-7642
-
(2008)
Environ. Sci. Technol.
, vol.42
, Issue.20
, pp. 7634-7642
-
-
Carrasquillo, A.J.1
Bruland, G.L.2
Mackay, A.A.3
Vasudevan, D.4
-
9
-
-
84890712713
-
Nonlinearity of Cationic Aromatic Amine Sorption to Aluminosilicates and Soils: Role of Intermolecular Cation-π Interactions
-
Vasudevan, D.; Arey, T. A.; Dickstein, D. R.; Newman, M. H.; Zhang, T. Y.; Kinnear, H. M.; Bader, M. M. Nonlinearity of Cationic Aromatic Amine Sorption to Aluminosilicates and Soils: Role of Intermolecular Cation-π Interactions Environ. Sci. Technol. 2013, 47 (24) 14119-14127
-
(2013)
Environ. Sci. Technol.
, vol.47
, Issue.24
, pp. 14119-14127
-
-
Vasudevan, D.1
Arey, T.A.2
Dickstein, D.R.3
Newman, M.H.4
Zhang, T.Y.5
Kinnear, H.M.6
Bader, M.M.7
-
10
-
-
77951653136
-
Trends in soil sorption coefficients within common antimicrobial families
-
Figueroa-Diva, R. A.; Vasudevan, D.; MacKay, A. A. Trends in soil sorption coefficients within common antimicrobial families Chemosphere 2010, 79 (8) 786-793
-
(2010)
Chemosphere
, vol.79
, Issue.8
, pp. 786-793
-
-
Figueroa-Diva, R.A.1
Vasudevan, D.2
MacKay, A.A.3
-
11
-
-
84890608292
-
Sorption of organic cations to phyllosilicate clay minerals: CEC-normalisation, salt dependency, and the role of electrostatic and hydrophobic effects
-
Droge, S. T.; Goss, K.-U. Sorption of organic cations to phyllosilicate clay minerals: CEC-normalisation, salt dependency, and the role of electrostatic and hydrophobic effects Environ. Sci. Technol. 2013, 47 (22) 14224-14323
-
(2013)
Environ. Sci. Technol.
, vol.47
, Issue.22
, pp. 14224-14323
-
-
Droge, S.T.1
Goss, K.-U.2
-
13
-
-
84865733400
-
Polyfunctional Ionogenic Compound Sorption: Challenges and New Approaches to Advance Predictive Models
-
MacKay, A. A.; Vasudevan, D. Polyfunctional Ionogenic Compound Sorption: Challenges and New Approaches to Advance Predictive Models Environ. Sci. Technol. 2012, 46, 9209-9223
-
(2012)
Environ. Sci. Technol.
, vol.46
, pp. 9209-9223
-
-
MacKay, A.A.1
Vasudevan, D.2
-
14
-
-
70349755625
-
Importance of ligand reorganization free energy in protein-ligand binding-affinity prediction
-
Yang, C.-Y.; Sun, H.; Chen, J.; Nikolovska-Coleska, Z.; Wang, S. Importance of ligand reorganization free energy in protein-ligand binding-affinity prediction J. Am. Chem. Soc. 2009, 131 (38) 13709-13721
-
(2009)
J. Am. Chem. Soc.
, vol.131
, Issue.38
, pp. 13709-13721
-
-
Yang, C.-Y.1
Sun, H.2
Chen, J.3
Nikolovska-Coleska, Z.4
Wang, S.5
-
15
-
-
0037008160
-
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors
-
Gohlke, H.; Klebe, G. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors Angew. Chem., Int. Ed. 2002, 41 (15) 2644-2676
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, Issue.15
, pp. 2644-2676
-
-
Gohlke, H.1
Klebe, G.2
-
16
-
-
77951157231
-
Modeling Geochemistry
-
Wilson, E. K. Modeling Geochemistry Chem. Eng. News 2010, 39-40
-
(2010)
Chem. Eng. News
, pp. 39-40
-
-
Wilson, E.K.1
-
17
-
-
1842594981
-
Molecular Modeling in Mineralogy and Geochemistry
-
Cygan, R. T. Molecular Modeling in Mineralogy and Geochemistry Rev. Mineral. Geochem. 2001, 42, 1-35
-
(2001)
Rev. Mineral. Geochem.
, vol.42
, pp. 1-35
-
-
Cygan, R.T.1
-
18
-
-
64849096665
-
Molecular models and simulations of layered materials
-
Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. Molecular models and simulations of layered materials J. Mater. Chem. 2009, 19 (17) 2470-2481
-
(2009)
J. Mater. Chem.
, vol.19
, Issue.17
, pp. 2470-2481
-
-
Cygan, R.T.1
Greathouse, J.A.2
Heinz, H.3
Kalinichev, A.G.4
-
19
-
-
33846473782
-
Self-assembly of alkylammonium chains on montmorillonite: Effect of chain length, head group structure, and cation exchange capacity
-
Heinz, H.; Vaia, R. A.; Krishnamoorti, R.; Farmer, B. L. Self-assembly of alkylammonium chains on montmorillonite: Effect of chain length, head group structure, and cation exchange capacity Chem. Mater. 2007, 19 (1) 59-68
-
(2007)
Chem. Mater.
, vol.19
, Issue.1
, pp. 59-68
-
-
Heinz, H.1
Vaia, R.A.2
Krishnamoorti, R.3
Farmer, B.L.4
-
20
-
-
0035505857
-
Mechanisms for the adsorption of substituted nitrobenzenes by smectite clays
-
Boyd, S. A.; Sheng, G. Y.; Teppen, B. J.; Johnston, C. J. Mechanisms for the adsorption of substituted nitrobenzenes by smectite clays Environ. Sci. Technol. 2001, 35 (21) 4227-4234
-
(2001)
Environ. Sci. Technol.
, vol.35
, Issue.21
, pp. 4227-4234
-
-
Boyd, S.A.1
Sheng, G.Y.2
Teppen, B.J.3
Johnston, C.J.4
-
21
-
-
34249822503
-
Thermodynamics of organic cation exchange selectivity in smectites
-
Teppen, B. J.; Aggarwal, V. Thermodynamics of organic cation exchange selectivity in smectites Clays Clay Miner. 2007, 55, 119-130
-
(2007)
Clays Clay Miner.
, vol.55
, pp. 119-130
-
-
Teppen, B.J.1
Aggarwal, V.2
-
22
-
-
1642496889
-
Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interface
-
Yu, C. H.; Newton, S. Q.; Norman, M. A.; Schafer, L.; Miller, D. M. Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interface Struct. Chem. 2003, 14 (2) 175-185
-
(2003)
Struct. Chem.
, vol.14
, Issue.2
, pp. 175-185
-
-
Yu, C.H.1
Newton, S.Q.2
Norman, M.A.3
Schafer, L.4
Miller, D.M.5
-
23
-
-
77958070298
-
Interactions of Oxytetracycline with a Smectite Clay: A Spectroscopic Study with Molecular Simulations
-
Aristilde, L.; Marichal, C.; Miéhé-Brendlé, J.; Lanson, B.; Charlet, L. Interactions of Oxytetracycline with a Smectite Clay: A Spectroscopic Study with Molecular Simulations Environ. Sci. Technol. 2010, 44 (20) 7839-7845
-
(2010)
Environ. Sci. Technol.
, vol.44
, Issue.20
, pp. 7839-7845
-
-
Aristilde, L.1
Marichal, C.2
Miéhé-Brendlé, J.3
Lanson, B.4
Charlet, L.5
-
24
-
-
68849131232
-
Role of Interlayer Hydration in Lincomycin Sorption by Smectite Clays
-
Wang, C. P.; Ding, Y. J.; Teppen, B. J.; Boyd, S. A.; Song, C. Y.; Li, H. Role of Interlayer Hydration in Lincomycin Sorption by Smectite Clays Environ. Sci. Technol. 2009, 43 (16) 6171-6176
-
(2009)
Environ. Sci. Technol.
, vol.43
, Issue.16
, pp. 6171-6176
-
-
Wang, C.P.1
Ding, Y.J.2
Teppen, B.J.3
Boyd, S.A.4
Song, C.Y.5
Li, H.6
-
25
-
-
33748265331
-
Electron transfer in environmental systems: A frontier for theoretical chemistry
-
Rosso, K. M.; Dupuis, M. Electron transfer in environmental systems: A frontier for theoretical chemistry Theor. Chem. Acc. 2006, 116 (1-3) 124-136
-
(2006)
Theor. Chem. Acc.
, vol.116
, Issue.13
, pp. 124-136
-
-
Rosso, K.M.1
Dupuis, M.2
-
26
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
Schneider, G.; Fechner, U. Computer-based de novo design of drug-like molecules Nat. Rev. Drug Discovery 2005, 4 (8) 649-663
-
(2005)
Nat. Rev. Drug Discovery
, vol.4
, Issue.8
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
27
-
-
1642357706
-
The Many Roles of Computation in Drug Discovery
-
Jorgensen, W. L. The Many Roles of Computation in Drug Discovery Science 2004, 303 (5665) 1813-1818
-
(2004)
Science
, vol.303
, Issue.5665
, pp. 1813-1818
-
-
Jorgensen, W.L.1
-
28
-
-
0028773887
-
Structure-based drug design: Progress, results and challenges
-
Verlinde, C. L. M. J.; Hol, W. G. J. Structure-based drug design: Progress, results and challenges Structure 1994, 2 (7) 577-587
-
(1994)
Structure
, vol.2
, Issue.7
, pp. 577-587
-
-
Verlinde, C.L.M.J.1
Hol, W.G.J.2
-
29
-
-
0036022960
-
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
-
Wang, R.; Lai, L.; Wang, S. Further development and validation of empirical scoring functions for structure-based binding affinity prediction J. Comput.-Aided Mol. Des. 2002, 16 (1) 11-26
-
(2002)
J. Comput.-Aided Mol. Des.
, vol.16
, Issue.1
, pp. 11-26
-
-
Wang, R.1
Lai, L.2
Wang, S.3
-
30
-
-
33646471468
-
Statistical Mechanics of Fluid Mixtures
-
Kirkwood, J. Statistical Mechanics of Fluid Mixtures J. Chem. Phys. 1935, 3 (5) 300-313
-
(1935)
J. Chem. Phys.
, vol.3
, Issue.5
, pp. 300-313
-
-
Kirkwood, J.1
-
31
-
-
0000871204
-
Multiconfiguration thermodynamic integration
-
Straatsma, T. P.; McCammon, J. A. Multiconfiguration thermodynamic integration J. Chem. Phys. 1991, 95 (2) 1175-1188
-
(1991)
J. Chem. Phys.
, vol.95
, Issue.2
, pp. 1175-1188
-
-
Straatsma, T.P.1
McCammon, J.A.2
-
32
-
-
84986532462
-
Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value
-
Mitchell, M. J.; McCammon, J. A. Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value J. Comput. Chem. 1991, 12 (2) 271-275
-
(1991)
J. Comput. Chem.
, vol.12
, Issue.2
, pp. 271-275
-
-
Mitchell, M.J.1
McCammon, J.A.2
-
33
-
-
36849122972
-
High Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
-
Zwanzig, R. W. High Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases J. Chem. Phys. 1954, 22, 1420-1426
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 1420-1426
-
-
Zwanzig, R.W.1
-
34
-
-
0024578173
-
Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems
-
Beveridge, D. L.; DiCapua, F. M. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems Annu. Rev. Biophys. Biophys. Chem. 1989, 18 (1) 431-492
-
(1989)
Annu. Rev. Biophys. Biophys. Chem.
, vol.18
, Issue.1
, pp. 431-492
-
-
Beveridge, D.L.1
DiCapua, F.M.2
-
36
-
-
3042524904
-
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: The RESP model
-
Bayly, C. I.; Cieplak, P.; Cornell, W.; Kollman, P. A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: The RESP model J. Phys. Chem. 1993, 97 (40) 10269-10280
-
(1993)
J. Phys. Chem.
, vol.97
, Issue.40
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.3
Kollman, P.A.4
-
37
-
-
0031058541
-
The statistical-thermodynamic basis for computation of binding affinities: A critical review
-
Gilson, M.; Given, J.; Bush, B.; McCammon, J. The statistical-thermodynamic basis for computation of binding affinities: A critical review Biophys. J. 1997, 72 (3) 1047-1069
-
(1997)
Biophys. J.
, vol.72
, Issue.3
, pp. 1047-1069
-
-
Gilson, M.1
Given, J.2
Bush, B.3
McCammon, J.4
-
38
-
-
0009235161
-
A Comparison of Alternative Approaches to Free Energy Calculations
-
Pearlman, D. A. A Comparison of Alternative Approaches to Free Energy Calculations J. Phys. Chem. 1994, 98 (5) 1487-1493
-
(1994)
J. Phys. Chem.
, vol.98
, Issue.5
, pp. 1487-1493
-
-
Pearlman, D.A.1
-
39
-
-
0037736706
-
Free Energy Calculations. the Long and Winding Gilded Road
-
Chipot, C.; Pearlman, D. Free Energy Calculations. The Long and Winding Gilded Road Mol. Simul. 2002, 28 (1) 1-12
-
(2002)
Mol. Simul.
, vol.28
, Issue.1
, pp. 1-12
-
-
Chipot, C.1
Pearlman, D.2
-
40
-
-
0001382020
-
Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions
-
Aqvist, J. Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions J. Comput. Chem. 1996, 17 (14) 1587-1597
-
(1996)
J. Comput. Chem.
, vol.17
, Issue.14
, pp. 1587-1597
-
-
Aqvist, J.1
-
41
-
-
0028155689
-
New Method for Predicting Binding-Affinity in Computer-Aided Drug Design
-
Aqvist, J.; Medina, C.; Samuelsson, J. E. New Method for Predicting Binding-Affinity in Computer-Aided Drug Design Protein Eng. 1994, 7 (3) 385-391
-
(1994)
Protein Eng.
, vol.7
, Issue.3
, pp. 385-391
-
-
Aqvist, J.1
Medina, C.2
Samuelsson, J.E.3
-
42
-
-
0001389474
-
An Extended Linear-Response Method for Determining Free-Energies of Hydration
-
Carlson, H. A.; Jorgensen, W. L. An Extended Linear-Response Method for Determining Free-Energies of Hydration J. Phys. Chem. 1995, 99 (26) 10667-10673
-
(1995)
J. Phys. Chem.
, vol.99
, Issue.26
, pp. 10667-10673
-
-
Carlson, H.A.1
Jorgensen, W.L.2
-
43
-
-
0029557441
-
Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations
-
Hansson, T.; Aqvist, J. Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations Protein Eng. 1995, 8 (11) 1137-1144
-
(1995)
Protein Eng.
, vol.8
, Issue.11
, pp. 1137-1144
-
-
Hansson, T.1
Aqvist, J.2
-
44
-
-
0031637651
-
Ligand binding affinity prediction by linear interaction energy methods
-
Hansson, T.; Marelius, J.; Åqvist, J. Ligand binding affinity prediction by linear interaction energy methods J. Comput.-Aided Mol. Des. 1998, 12 (1) 27-35
-
(1998)
J. Comput.-Aided Mol. Des.
, vol.12
, Issue.1
, pp. 27-35
-
-
Hansson, T.1
Marelius, J.2
Åqvist, J.3
-
45
-
-
0033576654
-
Binding Constants of Neuraminidase Inhibitors: An Investigation of the Linear Interaction Energy Method
-
Wall, I. D.; Leach, A. R.; Salt, D. W.; Ford, M. G.; Essex, J. W. Binding Constants of Neuraminidase Inhibitors: An Investigation of the Linear Interaction Energy Method J. Med. Chem. 1999, 42 (25) 5142-5152
-
(1999)
J. Med. Chem.
, vol.42
, Issue.25
, pp. 5142-5152
-
-
Wall, I.D.1
Leach, A.R.2
Salt, D.W.3
Ford, M.G.4
Essex, J.W.5
-
46
-
-
78651103578
-
Hydration of methane intercalated in Na-smectites with distinct layer charge: Insights from molecular simulations
-
Zhou, Q.; Lu, X.; Liu, X.; Zhang, L.; He, H.; Zhu, J.; Yuan, P. Hydration of methane intercalated in Na-smectites with distinct layer charge: Insights from molecular simulations J. Colloid Interface Sci. 2011, 355 (1) 237-242
-
(2011)
J. Colloid Interface Sci.
, vol.355
, Issue.1
, pp. 237-242
-
-
Zhou, Q.1
Lu, X.2
Liu, X.3
Zhang, L.4
He, H.5
Zhu, J.6
Yuan, P.7
-
47
-
-
70450206724
-
-
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. Gaussian 09; 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
-
48
-
-
0001251663
-
Molecular-dynamics study of atomic motions in water
-
Toukan, K.; Rahman, A. Molecular-dynamics study of atomic motions in water Phys. Rev. B 1985, 31 (5) 2643-2648
-
(1985)
Phys. Rev. B
, vol.31
, Issue.5
, pp. 2643-2648
-
-
Toukan, K.1
Rahman, A.2
-
49
-
-
0442326619
-
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
-
Cygan, R. T.; Liang, J.-J.; Kalinichev, A. G. Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field J. Phys. Chem. B 2004, 108 (4) 1255-1266
-
(2004)
J. Phys. Chem. B
, vol.108
, Issue.4
, pp. 1255-1266
-
-
Cygan, R.T.1
Liang, J.-J.2
Kalinichev, A.G.3
-
50
-
-
78649403277
-
2+ -montmorillonites and hydration of interlayer cations: A molecular dynamics simulation
-
2+ -montmorillonites and hydration of interlayer cations: A molecular dynamics simulation Chin. Phys. B 2010, 19 (10) 109101
-
(2010)
Chin. Phys. B
, vol.19
, Issue.10
, pp. 109101
-
-
Tao, L.1
Xiao-Feng, T.2
Yu, Z.3
Tao, G.4
-
51
-
-
42449146604
-
Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate
-
Mazo, M. A.; Manevitch, L. I.; Gusarova, E. B.; Shamaev, M. Y.; Berlin, A. A.; Balabaev, N. K.; Rutledge, G. C. Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate J. Phys. Chem. B 2008, 112 (10) 2964-2969
-
(2008)
J. Phys. Chem. B
, vol.112
, Issue.10
, pp. 2964-2969
-
-
Mazo, M.A.1
Manevitch, L.I.2
Gusarova, E.B.3
Shamaev, M.Y.4
Berlin, A.A.5
Balabaev, N.K.6
Rutledge, G.C.7
-
52
-
-
0029912748
-
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118 (45) 11225-11236
-
(1996)
J. Am. Chem. Soc.
, vol.118
, Issue.45
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
54
-
-
36449003554
-
Constant pressure molecular dynamics algorithms
-
Martyna, G. J.; Tobias, D. J.; Klein, M. L. Constant pressure molecular dynamics algorithms J. Chem. Phys. 1994, 101, 4177
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4177
-
-
Martyna, G.J.1
Tobias, D.J.2
Klein, M.L.3
-
55
-
-
84977266737
-
Die Berechnung optischer und elektrostatischer Gitterpotentiale
-
Ewald, P. P. Die Berechnung optischer und elektrostatischer Gitterpotentiale Ann. Phys. 1921, 369 (3) 253-287
-
(1921)
Ann. Phys.
, vol.369
, Issue.3
, pp. 253-287
-
-
Ewald, P.P.1
-
56
-
-
0032166964
-
Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite
-
Smith, D. E. Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite Langmuir 1998, 14 (20) 5959-5967
-
(1998)
Langmuir
, vol.14
, Issue.20
, pp. 5959-5967
-
-
Smith, D.E.1
-
57
-
-
84905979020
-
-
version 22.0; IBM Corp. Armonk, NY
-
IBM SPSS Statistics for Windows, version 22.0; IBM Corp.: Armonk, NY, 2013.
-
(2013)
IBM SPSS Statistics for Windows
-
-
-
58
-
-
27644436820
-
Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface
-
Greathouse, J. A.; Cygan, R. T. Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface Phys. Chem. Chem. Phys. 2005, 7 (20) 3580-3586
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, Issue.20
, pp. 3580-3586
-
-
Greathouse, J.A.1
Cygan, R.T.2
-
59
-
-
84991176435
-
Anilinium montmorillonites and the formation of ammonium/amine associations
-
Heller, L.; Yariv, S. Anilinium montmorillonites and the formation of ammonium/amine associations Isr. J. Chem. 1970, 8 (3) 391-397
-
(1970)
Isr. J. Chem.
, vol.8
, Issue.3
, pp. 391-397
-
-
Heller, L.1
Yariv, S.2
-
60
-
-
49049104767
-
Thermo-infrared-spectroscopy analysis of the interaction of naphthylammonium-montmorillonite with sodium nitrite
-
Yermiyahu, Z.; Lapides, I.; Yariv, S. Thermo-infrared-spectroscopy analysis of the interaction of naphthylammonium-montmorillonite with sodium nitrite Colloid Polym. Sci. 2008, 286 (11) 1233-1242
-
(2008)
Colloid Polym. Sci.
, vol.286
, Issue.11
, pp. 1233-1242
-
-
Yermiyahu, Z.1
Lapides, I.2
Yariv, S.3
-
61
-
-
69549087028
-
Cation Binding of Antimicrobial Sulfathiazole to Leonardite Humic Acid
-
Richter, M. K.; Sander, M.; Krauss, M.; Christl, I.; Dahinden, M. G.; Schneider, M. K.; Schwarzenbach, R. P. Cation Binding of Antimicrobial Sulfathiazole to Leonardite Humic Acid Environ. Sci. Technol. 2009, 43 (17) 6632-6638
-
(2009)
Environ. Sci. Technol.
, vol.43
, Issue.17
, pp. 6632-6638
-
-
Richter, M.K.1
Sander, M.2
Krauss, M.3
Christl, I.4
Dahinden, M.G.5
Schneider, M.K.6
Schwarzenbach, R.P.7
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