-
2
-
-
0000228104
-
Fully atomistic modeling of an electric field poled guest-host nonlinear optical polymer
-
Kim W K and Hayden L M Fully atomistic modeling of an electric field poled guest-host nonlinear optical polymer J. Chem. Phys. 111 5212-5222
-
J. Chem. Phys.
, vol.111
, pp. 5212-5222
-
-
Kim, W.K.1
Hayden, L.M.2
-
3
-
-
0033749157
-
Monte carlo statistical mechanical simulations of the competition of intermolecular electrostatic and poling-field interactions in defining macroscopic electro-optic activity for organic chromophore/polymer materials
-
Robinson B H and Dalton L R Monte carlo statistical mechanical simulations of the competition of intermolecular electrostatic and poling-field interactions in defining macroscopic electro-optic activity for organic chromophore/polymer materials J. Phys. Chem. A 104 4785-4795
-
J. Phys. Chem.
, vol.104
, pp. 4785-4795
-
-
Robinson, B.H.1
Dalton, L.R.2
-
4
-
-
1642567227
-
Molecular dynamics simulations of electric field poled nonlinear optical chromophores incorporated in a polymer matrix
-
Makowska-Janusik M, Reis H, Papadopoulos M G, Economou I G and Zacharopoulos N Molecular dynamics simulations of electric field poled nonlinear optical chromophores incorporated in a polymer matrix J. Phys. Chem. B 108 588-596
-
J. Phys. Chem.
, vol.108
, pp. 588-596
-
-
Makowska-Janusik, M.1
Reis, H.2
Papadopoulos, M.G.3
Economou, I.G.4
Zacharopoulos, N.5
-
5
-
-
0030105864
-
-
Bohm N, Matemy A, Kiefer W, Steins H, Muller M M and Schottner G 1996 Macromolecules 29 2599
-
(1996)
Macromolecules
, vol.29
, Issue.7
, pp. 2599
-
-
Bohm, N.1
Matemy, A.2
Kiefer, W.3
Steins, H.4
Muller, M.M.5
Schottner, G.6
-
8
-
-
0001359961
-
-
Hou Z J, Liu L Y, Xu L, Xu Z L, Wang W C and Li F M 1999 Chem. Mater. 11 3177
-
(1999)
Chem. Mater.
, vol.11
, Issue.11
, pp. 3177
-
-
Hou, Z.J.1
Liu, L.Y.2
Xu, L.3
Xu, Z.L.4
Wang, W.C.5
Li, F.M.6
-
9
-
-
0016399124
-
Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond for amide crystals
-
Hagler A T, Huler E and Lifson S Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond for amide crystals J. Am. Chem. Soc. 96 5319-5327
-
J. Am. Chem. Soc.
, vol.96
, pp. 5319-5327
-
-
Hagler, A.T.1
Huler, E.2
Lifson, S.3
-
10
-
-
0024285003
-
Theoretical studies of the structure and molecular dynamics of a peptide crystal
-
Kitson D H and Hagler A T Theoretical studies of the structure and molecular dynamics of a peptide crystal Biochem. 27 5246-5257
-
Biochem.
, vol.27
, pp. 5246-5257
-
-
Kitson, D.H.1
Hagler, A.T.2
-
12
-
-
0035789518
-
3.0: A package for molecular simulation and trajectory analysis
-
Lindahl E, Hess B and Spoel D J, Gromacs 3.0: A package for molecular simulation and trajectory analysis J. Mol. Model. 7 (8) 306-317
-
J. Mol. Model.
, vol.7
, Issue.8
, pp. 306-317
-
-
Lindahl, E.1
Hess, B.2
Spoel, D.J.3
Gromacs4
-
13
-
-
0003916606
-
-
Spoel D J, Buuren A R, Apol E, Tieleman P J, Sijbers A L T M, Hess B, Feenstra K A, Lindahl E, Drunen R and Berendsen H J C 2002 Gromacs-user manual (Department of Biophysical Chemistry, University of Groningen, Groningen, Germany)
-
(2002)
Gromacs-user Manual
-
-
Spoel, D.J.1
Buuren, A.R.2
Apol, E.3
Tieleman, P.J.4
Sijbers, A.L.T.M.5
Hess, B.6
Feenstra, K.A.7
Lindahl, E.8
Drunen, R.9
Berendsen, H.J.C.10
-
14
-
-
36048974548
-
-
HyperChem® Computational Chemistry Publication HC50-00-03-00 October 1996 Hypercube, Inc.
-
(1996)
-
-
-
16
-
-
84893169025
-
-
Schmidt M W, Baldridge K K, Boatz J A, Elbert S T, Gordon M S, Jensen J H, Koseki S, Matsunaga N, Nguyen K A, Su S J, Windus T L, Dupuis M and Montgomery J A 1993 J. Comput. Chem. 14 1347
-
(1993)
J. Comput. Chem.
, vol.14
, Issue.11
, pp. 1347
-
-
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
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
19
-
-
33646380498
-
-
Baerends E J, Berces A, Bo C, Boerribter P M, Cavallo L, Deng L, Dickson R M, Ellis D E, Fan L, Fisher T H, Fonseca Guerra C, Gisbergen S J A, Groeneveld J A, Gritsenko O V, Harris F E, Hoek P, Jacobsen H, Kessel G, Kootstra F, Lenthe, Om V P, Relasesinga, Philipsen P H T, Post D, Pye C C, Ravenek W, Ros P, Schipper P R T, Schreckenbach G, Snijders J G, Sola M, Swerhone D, Velde G, Vernooijs P, Versluis L, Visser O, Wezenbeek E, Wiesenekker G, Wolff S K, Woo T K and Ziegler T ADF Program System Release 2004.01
-
ADF Program System
-
-
Baerends, E.J.1
Berces, A.2
Bo, C.3
Boerribter, P.M.4
Cavallo, L.5
Deng, L.6
Dickson, R.M.7
Ellis, D.E.8
Fan, L.9
Fisher, T.H.10
Fonseca Guerra, C.11
Gisbergen, S.J.A.12
Groeneveld, J.A.13
Gritsenko, O.V.14
Harris, F.E.15
Hoek, P.16
Jacobsen, H.17
Kessel, G.18
Kootstra, F.19
Lenthe20
Om, V.P.21
Relasesinga22
Philipsen, P.H.T.23
Post, D.24
Pye, C.C.25
Ravenek, W.26
Ros, P.27
Schipper, P.R.T.28
Schreckenbach, G.29
Snijders, J.G.30
Sola, M.31
Swerhone, D.32
Velde, G.33
Vernooijs, P.34
Versluis, L.35
Visser, O.36
Wezenbeek, E.37
Wiesenekker, G.38
Wolff, S.K.39
Woo, T.K.40
Ziegler, T.41
more..
-
22
-
-
5944261746
-
Density functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew J P 1986 Density functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. B 33 8822
-
(1986)
Phys. Rev.
, vol.33
, Issue.12
, pp. 8822
-
-
Perdew, J.P.1
-
25
-
-
0038301903
-
-
Erratum
-
erratum 2003 Theor. Chem. Acc. 109 284
-
(2003)
Theor. Chem. Acc.
, vol.109
, pp. 284
-
-
-
27
-
-
34249816780
-
Influence of the Polymeric Matrix on the NLO Molecular Response in Guest-Host Materials
-
Makowska-Janusik M 2007 Influence of the Polymeric Matrix on the NLO Molecular Response in Guest-Host Materials Nonlinear Optics, Quantum Opt. 37 75-85
-
(2007)
Nonlinear Optics, Quantum Opt.
, vol.37
, pp. 75-85
-
-
Makowska-Janusik, M.1
-
29
-
-
25144522243
-
Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix
-
Makowska-Janusik M, Reis H, Papadopoulos M G and Economou I G 2005 Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix Theor. Chem. Acc. 114 153-158
-
(2005)
Theor. Chem. Acc.
, vol.114
, Issue.1-3
, pp. 153-158
-
-
Makowska-Janusik, M.1
Reis, H.2
Papadopoulos, M.G.3
Economou, I.G.4
-
31
-
-
0034669759
-
-
Reis H, Papadopoulos M G, Calaminici P, Jug K and Koster A M 2000 Chem. Phys. 261 359
-
(2000)
Chem. Phys.
, vol.261
, Issue.3
, pp. 359
-
-
Reis, H.1
Papadopoulos, M.G.2
Calaminici, P.3
Jug, K.4
Koster, A.M.5
-
34
-
-
3142682398
-
Nonlinear optical susceptibilities of poled guest-host systems: A computational approach
-
Reis H, Makowska-Janusik M and Papadopoulos M G 2004 Nonlinear optical susceptibilities of poled guest-host systems: a computational approach J. Phys. Chem. B 108 8931-8940
-
(2004)
J. Phys. Chem.
, vol.108
, Issue.26
, pp. 8931-8940
-
-
Reis, H.1
Makowska-Janusik, M.2
Papadopoulos, M.G.3
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