-
1
-
-
58149324166
-
A comparison of the accuracy of different functionals
-
Bauschlicher Jr., C.W. 1995. A comparison of the accuracy of different functionals. Chem. Phys. Lett. 246, 40-44.
-
(1995)
Chem. Phys. Lett.
, vol.246
, pp. 40-44
-
-
Bauschlicher C.W., Jr.1
-
2
-
-
4243809876
-
The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP
-
Bauschlicher Jr., C.W. and H. Partridge. 1995. The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP. Chem. Phys. Lett. 240, 533-540.
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 533-540
-
-
Bauschlicher C.W., Jr.1
Partridge, H.2
-
3
-
-
34250817103
-
A new mixing of Hartree-Fock and local density functional theories
-
Becke, A.D. 1993. A new mixing of Hartree-Fock and local density functional theories. J. Chem. Phys. 98, 1372-1377.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
4
-
-
0001430338
-
Regio- and diastereo-selective synthesis of dimeric lignins using oxidative coupling
-
Chioccara, F., S. Poli, B. Rindone, T. Pilati, G. Brunow, P. Pietikäinen and H. Setälä. 1993. Regio- and diastereo-selective synthesis of dimeric lignins using oxidative coupling. Acta Chem. Scand. 47, 610-616.
-
(1993)
Acta Chem. Scand.
, vol.47
, pp. 610-616
-
-
Chioccara, F.1
Poli, S.2
Rindone, B.3
Pilati, T.4
Brunow, G.5
Pietikäinen, P.6
Setälä, H.7
-
5
-
-
0041401966
-
Gaussian-2 theory for molecular energies of first- and second-row compounds
-
Curtiss, L.A., K. Raghavachari, G.W. Trucks and J.A. Pople. 1991. Gaussian-2 theory for molecular energies of first- and second-row compounds. J. Chem. Phys. 94, 7221-7230.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221-7230
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
6
-
-
0031031957
-
Stereoselective bimolecular phenoxy radical coupling by an auxiliary (dirigent) protein without an active center
-
Davin, L.B., H.-B. Wang, A.L. Crowell, D.L. Bedgar, D.M. Martin, S. Sarkanen and N.G. Lewis. 1997. Stereoselective bimolecular phenoxy radical coupling by an auxiliary (dirigent) protein without an active center. Science 275, 362-366.
-
(1997)
Science
, vol.275
, pp. 362-366
-
-
Davin, L.B.1
Wang, H.-B.2
Crowell, A.L.3
Bedgar, D.L.4
Martin, D.M.5
Sarkanen, S.6
Lewis, N.G.7
-
7
-
-
0000169515
-
The application of molecular orbital calculations to wood chemistry
-
Elder, T.J. and S.D. Worley. 1984. The application of molecular orbital calculations to wood chemistry. Wood Sci. Technol. 15, 307-315.
-
(1984)
Wood Sci. Technol.
, vol.15
, pp. 307-315
-
-
Elder, T.J.1
Worley, S.D.2
-
8
-
-
0000590255
-
The application of molecular orbital calculations to wood chemistry V. The formation and reactivity of quinone methide intermediates
-
Elder, T.J., M.L. McKee and S.D. Worley. 1988. The application of molecular orbital calculations to wood chemistry V. The formation and reactivity of quinone methide intermediates. Holzforschung 42, 233-240.
-
(1988)
Holzforschung
, vol.42
, pp. 233-240
-
-
Elder, T.J.1
McKee, M.L.2
Worley, S.D.3
-
10
-
-
0028386443
-
Is there any order in the structure of lignin?
-
Faulon, J.-L. and P.G. Hatcher. 1994. Is there any order in the structure of lignin? Energy and Fuels 8, 402-407.
-
(1994)
Energy and Fuels
, vol.8
, pp. 402-407
-
-
Faulon, J.-L.1
Hatcher, P.G.2
-
11
-
-
0000721897
-
Lignin: Its constitution and formation from p-hydroxycinnamyl alcohols
-
Freudenberg, K. 1965. Lignin: Its constitution and formation from p-hydroxycinnamyl alcohols. Science 145, 595-600.
-
(1965)
Science
, vol.145
, pp. 595-600
-
-
Freudenberg, K.1
-
12
-
-
84870538517
-
-
Gaussian Inc., Pittsburgh PA
-
Frisch, M.J. et al. 1998. Gaussian 98, Gaussian Inc., Pittsburgh PA.
-
(1998)
Gaussian 98
-
-
Frisch, M.J.1
-
13
-
-
0002375246
-
Biosynthesis of lignin
-
Ed. T. Higuchi. Academic Press, Orlando
-
Higuchi, T. 1985. Biosynthesis of lignin. In: Biosynthesis and Biodegradation of Wood Components. Ed. T. Higuchi. Academic Press, Orlando. pp. 141-160.
-
(1985)
Biosynthesis and Biodegradation of Wood Components
, pp. 141-160
-
-
Higuchi, T.1
-
14
-
-
0033344364
-
What factors control dimerization of coniferyl alcohol?
-
Houtman, C.J. 1999. What factors control dimerization of coniferyl alcohol? Holzforschung 53, 585-589.
-
(1999)
Holzforschung
, vol.53
, pp. 585-589
-
-
Houtman, C.J.1
-
15
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C., W. Yang and R.G. Parr. 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B37, 785-789.
-
(1988)
Phys. Rev.
, vol.B37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
16
-
-
0002936758
-
Proton (1H) NMR spectroscopy
-
Eds. S.Y. Lin, C.W. Dence. Springer-Verlag, Berlin
-
Lundquist, K. 1992. Proton (1H) NMR spectroscopy. In: Methods in Lignin Chemistry. Eds. S.Y. Lin, C.W. Dence. Springer-Verlag, Berlin, pp. 242-249.
-
(1992)
Methods in Lignin Chemistry
, pp. 242-249
-
-
Lundquist, K.1
-
17
-
-
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., E. Scrocco and J. Tomasi. 1981. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 55, 117-129.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
18
-
-
0001599374
-
Über das verhalten des lignins bei der alkalikochung VIII. Isomerisierung der phenolatanionen von erythro- und threo-isoeugenolglykol-β-(2-methoxyphenyl)-äther über ein chinonmethid
-
Miksche, G. 1972. Über das Verhalten des Lignins bei der Alkalikochung VIII. Isomerisierung der Phenolatanionen von erythro- und threo-Isoeugenolglykol-β-(2-methoxyphenyl)-äther über ein Chinonmethid. Acta Chem. Scand. 26, 4137-4142.
-
(1972)
Acta Chem. Scand.
, vol.26
, pp. 4137-4142
-
-
Miksche, G.1
-
19
-
-
0001401374
-
Lignins
-
Eds. P.M. Dey, J.B. Harborne. Academic Press, New York
-
Monties, B. 1989. Lignins. In: Methods in Plant Biochemistry: Plant Phenolics, Vol. 1. Eds. P.M. Dey, J.B. Harborne. Academic Press, New York. pp. 113-157.
-
(1989)
Methods in Plant Biochemistry: Plant Phenolics
, vol.1
, pp. 113-157
-
-
Monties, B.1
-
20
-
-
0002136190
-
π-electron spin densities of lignin constituents
-
Mårtensson, O. and G. Karlsson. 1968. π-electron spin densities of lignin constituents. Arkiv för Kemi 31, 5-16.
-
(1968)
Arkiv för Kemi
, vol.31
, pp. 5-16
-
-
Mårtensson, O.1
Karlsson, G.2
-
21
-
-
0001248505
-
Carbon-13 nuclear magnetic resonance spectroscopy
-
Eds. S. Y. Lin, C.W. Dence, Springer-Verlag, Berlin
-
Robert, D. 1992. Carbon-13 nuclear magnetic resonance spectroscopy. In: Methods in Lignin Chemistry. Eds. S. Y. Lin, C.W. Dence, Springer-Verlag, Berlin, pp. 250-273.
-
(1992)
Methods in Lignin Chemistry
, pp. 250-273
-
-
Robert, D.1
-
22
-
-
0001181339
-
Density functional theory of biologically relevant metal centers
-
Siegbahn, P.E.M. and M.R.A. Blomberg. 1999. Density functional theory of biologically relevant metal centers. Annu. Rev. Phys. Chem. 50, 221-249.
-
(1999)
Annu. Rev. Phys. Chem.
, vol.50
, pp. 221-249
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
-
23
-
-
0001363007
-
Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods
-
Siegbahn, P.E.M. and M.R.A. Blomberg. 2000. Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods. Chem. Rev. 100, 421-437.
-
(2000)
Chem. Rev.
, vol.100
, pp. 421-437
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
-
24
-
-
0035152671
-
Theoretical study of the mechanism of peptide ring formation in green fluorescent protein
-
Siegbahn, P.E.M., M. Wirstam and M. Zimmer. 2001. Theoretical study of the mechanism of peptide ring formation in green fluorescent protein. Intern. J. Quantum Chem. 81, 169-186.
-
(2001)
Intern. J. Quantum Chem.
, vol.81
, pp. 169-186
-
-
Siegbahn, P.E.M.1
Wirstam, M.2
Zimmer, M.3
-
25
-
-
0000434381
-
A molecular mechanics investigation of lignin structure I. Conformational analysis of 1-phenyl-2-phenoxy-1,3-propanediol using MM3
-
Simon, J.P. and K.-E.L. Eriksson. 1995. A molecular mechanics investigation of lignin structure I. Conformational analysis of 1-phenyl-2-phenoxy-1,3-propanediol using MM3. Holzforschung 49, 429-438.
-
(1995)
Holzforschung
, vol.49
, pp. 429-438
-
-
Simon, J.P.1
Eriksson, K.-E.L.2
-
26
-
-
0030595454
-
The significance of intra-molecular hydrogen bonding in the β-O-4 linkage of lignin
-
Simon, J.P. and K.-E.L. Eriksson. 1996. The significance of intra-molecular hydrogen bonding in the β-O-4 linkage of lignin. J. Mol. Struct. 384, 1-7.
-
(1996)
J. Mol. Struct.
, vol.384
, pp. 1-7
-
-
Simon, J.P.1
Eriksson, K.-E.L.2
-
27
-
-
0031638806
-
Computational studies of the three-dimensional structure of guaiacyl β-O-4 lignin models
-
Simon, J.P. and K.-E.L. Eriksson. 1998. Computational studies of the three-dimensional structure of guaiacyl β-O-4 lignin models. Holzforschung 52, 287-296.
-
(1998)
Holzforschung
, vol.52
, pp. 287-296
-
-
Simon, J.P.1
Eriksson, K.-E.L.2
-
28
-
-
84988129057
-
Optimization of parameters for semiempirical methods. 1. Method
-
Stewart, J.J.P. 1989a. Optimization of parameters for semiempirical methods. 1. Method. J. Comput. Chem. 10, 209-220.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
29
-
-
84988073214
-
Optimization of parameters for semiempirical methods. 2. Applications
-
Stewart, J.J.P. 1989b. Optimization of parameters for semiempirical methods. 2. Applications. J. Comput. Chem. 10, 221-264.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 221-264
-
-
Stewart, J.J.P.1
-
30
-
-
84918508757
-
Stereochemical assignment of the diastereomers of 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol from X-ray analysis
-
Stomberg, R. and K. Lundquist. 1986. Stereochemical assignment of the diastereomers of 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol from X-ray analysis. Acta Chem. Scand. A40, 705-710.
-
(1986)
Acta Chem. Scand.
, vol.A40
, pp. 705-710
-
-
Stomberg, R.1
Lundquist, K.2
-
31
-
-
0001402559
-
Studies on lignin model compounds of the β-O-4 type: Crystal structures of threo-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol and 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1-pro panone-methanol (1/1)
-
Stomberg, R., M. Hauteville and K. Lundquist. 1988. Studies on lignin model compounds of the β-O-4 type: Crystal structures of threo-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol and 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1-pro panone-methanol (1/1). Acta Chem. Scand. B42, 697-707.
-
(1988)
Acta Chem. Scand.
, vol.B42
, pp. 697-707
-
-
Stomberg, R.1
Hauteville, M.2
Lundquist, K.3
-
32
-
-
0002907676
-
Dehydrogenative polymerization of 3,5-disubstituted p-coumaryl alcohols
-
Tanahashi, M., H. Takeuchi and T. Higuchi. 1976. Dehydrogenative polymerization of 3,5-disubstituted p-coumaryl alcohols. Wood Res. 61, 44-53.
-
(1976)
Wood Res.
, vol.61
, pp. 44-53
-
-
Tanahashi, M.1
Takeuchi, H.2
Higuchi, T.3
|