-
1
-
-
0028227323
-
Direct drug determination by selective sample enrichment on an imprinted polymer
-
Sellergren, B. Direct drug determination by selective sample enrichment on an imprinted polymer. Anal. Chem. 1994, 66, 1578-1582.
-
(1994)
Anal. Chem
, vol.66
, pp. 1578-1582
-
-
Sellergren, B.1
-
2
-
-
0032977152
-
Polymer- and template-related factors influencing the efficiency in molecularly imprinted solid-phase extractions
-
Sellergren, B. Polymer- and template-related factors influencing the efficiency in molecularly imprinted solid-phase extractions. Trends Anal. Chem. 1999, 18, 164-174.
-
(1999)
Trends Anal. Chem
, vol.18
, pp. 164-174
-
-
Sellergren, B.1
-
3
-
-
17744362449
-
Molecularly imprinted polymers for solid-phase extraction
-
Haginaka, J. Molecularly imprinted polymers for solid-phase extraction. Anal. Bioanal. Chem. 2004, 379, 332-334.
-
(2004)
Anal. Bioanal. Chem
, vol.379
, pp. 332-334
-
-
Haginaka, J.1
-
4
-
-
0035387465
-
Fibers coated with molecularly imprinted polymers for solid-phase microextraction
-
Koster, E.H.M.; Crescenzi, C.; den Hoedt, W.; Ensing, K.; de Jong, G.J. Fibers coated with molecularly imprinted polymers for solid-phase microextraction. Anal. Chem. 2001, 73, 3140-3145.
-
(2001)
Anal. Chem
, vol.73
, pp. 3140-3145
-
-
Koster, E.H.M.1
Crescenzi, C.2
Den Hoedt, W.3
Ensing, K.4
De Jong, G.J.5
-
5
-
-
0032936005
-
Separation and sensing based on molecular recognition using molecularly imprinted polymers
-
Takeuchi, T.; Haginaka, J. Separation and sensing based on molecular recognition using molecularly imprinted polymers. J. Chromatogr. B 1999, 728, 1-20.
-
(1999)
J. Chromatogr. B
, vol.728
, pp. 1-20
-
-
Takeuchi, T.1
Haginaka, J.2
-
6
-
-
0028913526
-
Molecular imprinting used for chiral separations
-
Kempe, M.; Mosbach, K. Molecular imprinting used for chiral separations. J. Chromatogr. 1995, 694, 3-13.
-
(1995)
J. Chromatogr
, vol.694
, pp. 3-13
-
-
Kempe, M.1
Mosbach, K.2
-
7
-
-
0035847237
-
Imprinted chiral stationary phases in high-performance liquid chromatography
-
Sellergren, B. Imprinted chiral stationary phases in high-performance liquid chromatography. J. Chromatogr. 2001, 906, 227-252.
-
(2001)
J. Chromatogr
, vol.906
, pp. 227-252
-
-
Sellergren, B.1
-
8
-
-
21544458376
-
Molecular imprinting. New possibilities for sensor technology
-
Kriz, D.; Ramstrom, O.; Mosbach, K. Molecular imprinting. New possibilities for sensor technology. Anal. Chem. 1997, 69, 345A-349A.
-
(1997)
Anal. Chem
, vol.69
-
-
Kriz, D.1
Ramstrom, O.2
Mosbach, K.3
-
9
-
-
21244474795
-
Optical interrogation of molecularly imprinted polymers and development of MIP sensors: a review
-
Henry, O.Y.F.; Cullen, D.C.; Piletsky, S.A. Optical interrogation of molecularly imprinted polymers and development of MIP sensors: a review. Anal. Bioanal. Chem. 2005, 382, 947-956.
-
(2005)
Anal. Bioanal. Chem
, vol.382
, pp. 947-956
-
-
Henry, O.Y.F.1
Cullen, D.C.2
Piletsky, S.A.3
-
10
-
-
0034224826
-
Molecularly imprinted polymers and their use in biomimetic sensors
-
Haupt, K.; Mosbach, K. Molecularly Imprinted Polymers and Their Use in Biomimetic Sensors. Chem. Rev. 2000, 100, 2495-2504.
-
(2000)
Chem. Rev
, vol.100
, pp. 2495-2504
-
-
Haupt, K.1
Mosbach, K.2
-
11
-
-
9944220851
-
Approaches to design of active structures by attaching and molecular imprinting of metal complexes on oxide surfaces
-
Tada, M.; Iwasawa, Y. Approaches to design of active structures by attaching and molecular imprinting of metal complexes on oxide surfaces. J. Mol. Catal. A: Chem. 2003, 204-205, 27-53.
-
(2003)
J. Mol. Catal. A: Chem
, vol.204-205
, pp. 27-53
-
-
Tada, M.1
Iwasawa, Y.2
-
12
-
-
0002784283
-
Templated synthesis of polymers - Molecularly imprinted materials for recognition and catalysis
-
Diederich, F., Stang, P.J., Eds.; Wiley-VCH: Weinheim, Germany
-
Wulff, G. Templated Synthesis of Polymers - Molecularly Imprinted Materials for Recognition and Catalysis. In Templated Organic Synthesis; Diederich, F., Stang, P.J., Eds.; Wiley-VCH: Weinheim, Germany, 2000.
-
(2000)
Templated Organic Synthesis
-
-
Wulff, G.1
-
13
-
-
1842766315
-
Molecularly imprinted polymers for drug delivery
-
Alvarez-Lorenzo, C.; Concheiro, A. Molecularly imprinted polymers for drug delivery. J. Chromatogr. B 2004, 804, 231-245.
-
(2004)
J. Chromatogr. B
, vol.804
, pp. 231-245
-
-
Alvarez-Lorenzo, C.1
Concheiro, A.2
-
14
-
-
4444311294
-
Configurational biomimesis in drug delivery: Molecular imprinting of biologically significant molecules
-
Hilt, J.Z.; Byrne, M.E. Configurational biomimesis in drug delivery: molecular imprinting of biologically significant molecules. Adv. Drug Deliv. Rev. 2004, 56, 1599-1620.
-
(2004)
Adv. Drug Deliv. Rev
, vol.56
, pp. 1599-1620
-
-
Hilt, J.Z.1
Byrne, M.E.2
-
15
-
-
0001165548
-
Enzyme-analog built polymers. 23. Influence of the structure of the binding sites on the selectivity for racemic resolution
-
Wulff, G.; Poll, H.G. Enzyme-analog built polymers. 23. Influence of the structure of the binding sites on the selectivity for racemic resolution. Makromol. Chem. 1987, 188, 741-748.
-
(1987)
Makromol. Chem
, vol.188
, pp. 741-748
-
-
Wulff, G.1
Poll, H.G.2
-
16
-
-
85056056807
-
The covalent and other stoichiometric approaches
-
Yan, M., Ramstroem, O., Eds.; Marcel Dekker Inc: New York, NY, USA
-
Wulff, G. The Covalent and Other Stoichiometric Approaches. In Molecularly Imprinted Materials; Yan, M., Ramstroem, O., Eds.; Marcel Dekker Inc: New York, NY, USA, 2005; pp. 59-92.
-
(2005)
Molecularly Imprinted Materials
, pp. 59-92
-
-
Wulff, G.1
-
17
-
-
0001418140
-
Synthesis of substrate-selective polymers by host-guest polymerization
-
Arshady, R.; Mosbach, K. Synthesis of substrate-selective polymers by host-guest polymerization. Macromol. Chem. Phys. 1981, 182, 687-692.
-
(1981)
Macromol. Chem. Phys
, vol.182
, pp. 687-692
-
-
Arshady, R.1
Mosbach, K.2
-
18
-
-
0030049794
-
The emerging technique of molecular imprinting and its future impact on biotechnology
-
Mosbach, K.; Ramstrom, O. The emerging technique of molecular imprinting and its future impact on biotechnology. Bio/Technology 1996, 14, 163-170.
-
(1996)
Bio/Technology
, vol.14
, pp. 163-170
-
-
Mosbach, K.1
Ramstrom, O.2
-
19
-
-
0000719938
-
Molecularly imprinted polymer beads: suspension polymerization using a liquid perfluorocarbon as the dispersing phase
-
Mayes, A.G.; Mosbach, K. Molecularly imprinted polymer beads: suspension polymerization using a liquid perfluorocarbon as the dispersing phase. Anal. Chem. 1996, 68, 3769-3774.
-
(1996)
Anal. Chem
, vol.68
, pp. 3769-3774
-
-
Mayes, A.G.1
Mosbach, K.2
-
20
-
-
9544252957
-
Regioselective imprinting of anthracenecarboxylic acids onto TiO2 gel ultrathin films: an approach to thin film sensor
-
Lee, S.W.; Yang, D.H.; Kunitake, T. Regioselective imprinting of anthracenecarboxylic acids onto TiO2 gel ultrathin films: an approach to thin film sensor. Sens. Actuat. B 2005, 104, 35-42.
-
(2005)
Sens. Actuat. B
, vol.104
, pp. 35-42
-
-
Lee, S.W.1
Yang, D.H.2
Kunitake, T.3
-
21
-
-
0027814194
-
Synthesis of monodisperse poly(divinylbenzene) microspheres
-
Li, K.; Stover, H.D.H. Synthesis of monodisperse poly(divinylbenzene) microspheres. J. Polym. Sci. Part A: Polym. Chem. 1993, 31, 3257-3263.
-
(1993)
J. Polym. Sci. Part A: Polym. Chem
, vol.31
, pp. 3257-3263
-
-
Li, K.1
Stover, H.D.H.2
-
22
-
-
2442544528
-
Molecularly imprinted polymers: Towards highly selective stationary phases in liquid chromatography and capillary electrophoresis
-
Turiel, E.; Martin-Esteban, A. Molecularly imprinted polymers: towards highly selective stationary phases in liquid chromatography and capillary electrophoresis. Anal. Bioanal. Chem. 2004, 378, 1876-1886.
-
(2004)
Anal. Bioanal. Chem
, vol.378
, pp. 1876-1886
-
-
Turiel, E.1
Martin-Esteban, A.2
-
23
-
-
0344875947
-
Monodisperse, molecularly imprinted polymer microspheres prepared by precipitation polymerization for affinity separation applications
-
Wang, J.; Cormack, P.A.G.; Sherrington, D.C.; Khoshdel, E. Monodisperse, molecularly imprinted polymer microspheres prepared by precipitation polymerization for affinity separation applications. Angew. Chem. Int. Ed. 2003, 42, 5336-5338.
-
(2003)
Angew. Chem. Int. Ed
, vol.42
, pp. 5336-5338
-
-
Wang, J.1
Cormack, P.A.G.2
Sherrington, D.C.3
Khoshdel, E.4
-
24
-
-
0034291592
-
Synthesis and characterization of molecularly imprinted microspheres
-
Ye, L.; Weiss, R.; Mosbach, K. Synthesis and characterization of molecularly imprinted microspheres. Macromolecules 2000, 33, 8239-8245.
-
(2000)
Macromolecules
, vol.33
, pp. 8239-8245
-
-
Ye, L.1
Weiss, R.2
Mosbach, K.3
-
25
-
-
0035901859
-
Molecular imprinting on microgel spheres
-
Ye, L.; Cormack, P.A.G.; Mosbach, K. Molecular imprinting on microgel spheres. Anal. Chim. Acta 2001, 435, 187-196.
-
(2001)
Anal. Chim. Acta
, vol.435
, pp. 187-196
-
-
Ye, L.1
Cormack, P.A.G.2
Mosbach, K.3
-
27
-
-
0034956279
-
Molecularly imprinted polymers from nicotinamide and its positional isomer
-
Fu, Q.; Zheng, N.; Li, Y.Z.; Chang, W.B; Wang, Z.M. Molecularly imprinted polymers from nicotinamide and its positional isomer. J. Mol. Recognit. 2001, 14, 151-156.
-
(2001)
J. Mol. Recognit
, vol.14
, pp. 151-156
-
-
Fu, Q.1
Zheng, N.2
Li, Y.Z.3
Chang, W.B.4
Wang, Z.M.5
-
28
-
-
8444236408
-
Study on the recognition of templates and their analogues on molecularly imprinted polymer using computational and conformational analysis approaches
-
Wu, L.; Li, Y. Study on the recognition of templates and their analogues on molecularly imprinted polymer using computational and conformational analysis approaches. J. Mol. Recognit. 2004, 17, 567-574.
-
(2004)
J. Mol. Recognit
, vol.17
, pp. 567-574
-
-
Wu, L.1
Li, Y.2
-
29
-
-
23844558169
-
Study on the recognition of templates and their analogues on molecularly imprinted polymer using computational and conformational analysis approaches
-
Wu, L.; Zhu, K.; Zhao, M.; Li, Y. Study on the recognition of templates and their analogues on molecularly imprinted polymer using computational and conformational analysis approaches. Anal. Chim. Acta. 2005, 549, 39-44.
-
(2005)
Anal. Chim. Acta
, vol.549
, pp. 39-44
-
-
Wu, L.1
Zhu, K.2
Zhao, M.3
Li, Y.4
-
30
-
-
32944476600
-
Adsorption isotherms on nicotinamide-imprinted polymer stationary phase
-
Li, Z.; Yang, G.; Liu, S.; Chen, Y. Adsorption isotherms on nicotinamide-imprinted polymer stationary phase. J. Chromatogr. Sci. 2005, 43, 362-366.
-
(2005)
J. Chromatogr. Sci
, vol.43
, pp. 362-366
-
-
Li, Z.1
Yang, G.2
Liu, S.3
Chen, Y.4
-
31
-
-
14744295424
-
Influence of cross-linkers amount on the performance of the piezoelectricsensor modified with molecularly imprinted polymers
-
Zhang, Z.; Li, H.; Liao, H.; Nie, L.; Yao, S. Influence of cross-linkers amount on the performance of the piezoelectricsensor modified with molecularly imprinted polymers. Sens. Actuat. B 2005, 105, 176-182.
-
(2005)
Sens. Actuat. B
, vol.105
, pp. 176-182
-
-
Zhang, Z.1
Li, H.2
Liao, H.3
Nie, L.4
Yao, S.5
-
32
-
-
0011164114
-
Ncovalent interactions: a challenge for experimental and theory
-
Dethlefs, K.M.; Hobza, P. Ncovalent interactions: a challenge for experimental and theory.Chem. Rev. 2000, 100, 143-167.
-
(2000)
Chem. Rev
, vol.100
, pp. 143-167
-
-
Dethlefs, K.M.1
Hobza, P.2
-
33
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
-
(1964)
Phys. Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
34
-
-
36149025273
-
Quantum density oscillations in an inhomogeneous electron gas
-
Kohn, W.; Sham, L.J. Quantum density oscillations in an inhomogeneous electron gas. Phys. Rev. 1965, 137, 1697-1705.
-
(1965)
Phys. Rev
, vol.137
, pp. 1697-1705
-
-
Kohn, W.1
Sham, L.J.2
-
35
-
-
20344365516
-
Integral approximations for LCAO-SCF calculations
-
Vahtras, O.; Almlöf, J.; Feyereisen, W. Integral approximations for LCAO-SCF calculations. Chem. Phys. Lett. 1993, 213, 514-518.
-
(1993)
Chem. Phys. Lett
, vol.213
, pp. 514-518
-
-
Vahtras, O.1
Almlöf, J.2
Feyereisen, W.3
-
36
-
-
3743098842
-
Auxiliary basis sets to approximate Coulomb potentials. (Chem. Phys. Letters 240 (1995) 283)
-
Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Auxiliary basis sets to approximate Coulomb potentials. (Chem. Phys. Letters 240 (1995) 283). Chem. Phys. Lett. 1995, 242, 652-660.
-
(1995)
Chem. Phys. Lett
, vol.242
, pp. 652-660
-
-
Eichkorn, K.1
Treutler, O.2
Öhm, H.3
Häser, M.4
Ahlrichs, R.5
-
37
-
-
0035281210
-
Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
-
Tsuzuki, S.; Lüthi, H.P. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: assessing the PW91 model. J. Chem. Phys. 2001, 114, 3949-3957.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 3949-3957
-
-
Tsuzuki, S.1
Lüthi, H.P.2
-
38
-
-
33846595224
-
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with Ab Initio quantum mechanics calculations
-
Jurečka, P.; Černý, J.; Hopza, P.; Salahub, D.R. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with Ab Initio quantum mechanics calculations. J. Comp. Chem. 2007, 28, 555-569.
-
(2007)
J. Comp. Chem
, vol.28
, pp. 555-569
-
-
Jurečka, P.1
Černý, J.2
Hopza, P.3
Salahub, D.R.4
-
39
-
-
0035932162
-
Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment
-
Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment. J. Chem. Phys. 2001, 114, 5149-5155.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 5149-5155
-
-
Elstner, M.1
Hobza, P.2
Frauenheim, T.3
Suhai, S.4
Kaxiras, E.5
-
40
-
-
0033199846
-
Predicting the binding energies of H-bonded complexes: A comparative DFT study
-
Tuma, C.; Boese, A.D.; Handy, N.C. Predicting the binding energies of H-bonded complexes: a comparative DFT study. Phys. Chem. Chem. Phys. 1999, 1, 3939-3947.
-
(1999)
Phys. Chem. Chem. Phys
, vol.1
, pp. 3939-3947
-
-
Tuma, C.1
Boese, A.D.2
Handy, N.C.3
-
41
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38, 3098-3100.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
42
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; 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.1
Yang, W.2
Parr, R.G.3
-
43
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
-
(1993)
J. Chem. Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
44
-
-
0001322105
-
Rationale for mixing exact exchange with density functional approximations
-
Perdew, J.P.; Ernzerhof, M.; Burke, K. Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys. 1996, 105, 9982-9985.
-
(1996)
J. Chem. Phys
, vol.105
, pp. 9982-9985
-
-
Perdew, J.P.1
Ernzerhof, M.2
Burke, K.3
-
45
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
46
-
-
3142772097
-
On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality
-
Ireta, J.; Neugebauer, J.; Scheffler, M. On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality. J. Phys. Chem. A 2004, 108, 5692-5698.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 5692-5698
-
-
Ireta, J.1
Neugebauer, J.2
Scheffler, M.3
-
47
-
-
58149216144
-
DFT study on the hydrogen bonds of phenol-cyclohexanone and phenol-H2O2 in the Baeyer-Villiger oxidation
-
Long, Q.; Ji, H.; Lv, S. DFT study on the hydrogen bonds of phenol-cyclohexanone and phenol-H2O2 in the Baeyer-Villiger oxidation. Int. J. Quant. Chem. 2009, 109, 448-458.
-
(2009)
Int. J. Quant. Chem
, vol.109
, pp. 448-458
-
-
Long, Q.1
Ji, H.2
Lv, S.3
-
48
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
Boys, S.F.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19, 553-566.
-
(1970)
Mol. Phys
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
49
-
-
0009758179
-
Evaluation of the density functional approximation on the computation of hydrogen bond interactions
-
Novoa, J.J.; Sosa, C. Evaluation of the density functional approximation on the computation of hydrogen bond interactions. J. Phys. Chem. 1995, 99, 15837-15845.
-
(1995)
J. Phys. Chem
, vol.99
, pp. 15837-15845
-
-
Novoa, J.J.1
Sosa, C.2
-
50
-
-
84986461296
-
Density functional theory and molecular clusters
-
Hobza, P.; Šponer, J.; Reschel, T. Density functional theory and molecular clusters J. Comp. Chem. 1995, 16, 1315-1325.
-
(1995)
J. Comp. Chem
, vol.16
, pp. 1315-1325
-
-
Hobza, P.1
Šponer, J.2
Reschel, T.3
-
51
-
-
53249117065
-
Theoretical study for a complex of 1,2,5-thiadiazole with formic acid
-
Tomura, M. Theoretical study for a complex of 1,2,5-thiadiazole with formic acid. J. Mol. Struct. (Theochem) 2008, 868, 1-5.
-
(2008)
J. Mol. Struct. (Theochem)
, vol.868
, pp. 1-5
-
-
Tomura, M.1
-
52
-
-
34547163038
-
Noncovalent imprinted microspheres: preparation, evaluation and selectivity of DBU template
-
Del Sole, R.; De Luca, A.; Catalano, M.; Mele, G.; Vasapollo, G. Noncovalent imprinted microspheres: preparation, evaluation and selectivity of DBU template. J. Appl. Polym. Sci. 2007, 105, 2190-2197.
-
(2007)
J. Appl. Polym. Sci
, vol.105
, pp. 2190-2197
-
-
Del Sole, R.1
De Luca, A.2
Catalano, M.3
Mele, G.4
Vasapollo, G.5
-
53
-
-
34248526706
-
In silico design for synthesis of molecularly imprinted microspheres specific towards bisphenol A by precipitation polymerization
-
Nantasenamat, C.; Isarankura-Na-Ayudhya, C.; Bulow, L.; Ye, L.; Prachayasittikul, V. In silico design for synthesis of molecularly imprinted microspheres specific towards bisphenol A by precipitation polymerization. EXCLI J. 2006, 5, 103-117.
-
(2006)
EXCLI J
, vol.5
, pp. 103-117
-
-
Nantasenamat, C.1
Isarankura-Na-Ayudhya, C.2
Bulow, L.3
Ye, L.4
Prachayasittikul, V.5
-
54
-
-
58149260362
-
Computational insights on sulfonamide imprinted polymers
-
Isarankura-Na-Ayudhya, C.; Nantasenamat, C.; Buraparuangsang, P.; Piacham, T.; Ye, L.; Bulow, L.; Prachayasittikul, V. Computational insights on sulfonamide imprinted polymers. Molecules 2008, 13, 3077-3091.
-
(2008)
Molecules
, vol.13
, pp. 3077-3091
-
-
Isarankura-Na-Ayudhya, C.1
Nantasenamat, C.2
Buraparuangsang, P.3
Piacham, T.4
Ye, L.5
Bulow, L.6
Prachayasittikul, V.7
-
55
-
-
0037154597
-
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
-
Weigend, F.; Hätting, C.; Köhn, A. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations. J. Chem. Phys. 2002, 116, 3175-3183.
-
(2002)
J. Chem. Phys
, vol.116
, pp. 3175-3183
-
-
Weigend, F.1
Hätting, C.2
Köhn, A.3
-
56
-
-
68649090585
-
-
http://avogadro.openmolecules.net/.
-
-
-
-
57
-
-
0037571112
-
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
-
Halgren, T.A. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comp. Chem. 1996, 17, 490-519.
-
(1996)
J. Comp. Chem
, vol.17
, pp. 490-519
-
-
Halgren, T.A.1
-
58
-
-
26344435738
-
Fully optimized contracted Gaussian basis sets for atoms lithium to Krypton
-
Schäfer, A.; Horn, H.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets for atoms lithium to Krypton. J. Chem. Phys. 1992, 97, 2571-2577.
-
(1992)
J. Chem. Phys
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
59
-
-
0041006449
-
-
Quant. Chem. Group, University of Karlsruhe: Karlsruhe, Germany, since
-
Ahlrichs, R.; Bär, M.; Baron, H.P.; Bauernschmitt, R.; Böcker, S.; Ehrig, M.; Eichkorn, K.; Elliott, S.; Haase, F.; Häser, M.; Horn, H.; Huber, C.; Huniar, U.; Kattannek, M.; Kölmel, C.; Kollwitz, M.; Ochsenfeld, C.; Öhm, H.; Schäfer, A.; Schneider, U.; Treutler, O.; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H. TURBOMOLE; Quant. Chem. Group, University of Karlsruhe: Karlsruhe, Germany, since 1988.
-
(1988)
TURBOMOLE
-
-
Ahlrichs, R.1
Bär, M.2
Baron, H.P.3
Bauernschmitt, R.4
Böcker, S.5
Ehrig, M.6
Eichkorn, K.7
Elliott, S.8
Haase, F.9
Häser, M.10
Horn, H.11
Huber, C.12
Huniar, U.13
Kattannek, M.14
Kölmel, C.15
Kollwitz, M.16
Ochsenfeld, C.17
Öhm, H.18
Schäfer, A.19
Schneider, U.20
Treutler, O.21
Von Arnim, M.22
Weigend, F.23
Weis, P.24
Weiss, H.25
more..
-
60
-
-
22944484208
-
Auxiliary basis sets to approximate Coulomb potentials
-
Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Auxiliary basis sets to approximate Coulomb potentials. Chem. Phys. Lett. 1995, 240, 283-290.
-
(1995)
Chem. Phys. Lett
, vol.240
, pp. 283-290
-
-
Eichkorn, K.1
Treutler, O.2
Öhm, H.3
Häser, M.4
Ahlrichs, R.5
-
61
-
-
0039209924
-
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
-
Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
-
(1994)
J. Chem. Phys
, vol.100
, pp. 5829-5835
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
62
-
-
84961980743
-
COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt, A.; Schüurmann, G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 2 1993, 5, 799-805.
-
(1993)
J. Chem. Soc. Perkin Trans. 2
, vol.5
, pp. 799-805
-
-
Klamt, A.1
Schüurmann, G.2
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