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	On What Time Scale Does Solvent Relaxation in Phospholipid Bilayers Happen? [My Copy] Langmuir, Vol. 18, No. 3. (5 February 2002), pp. 571-574. by J. Sykora, P. Kapusta, V. Fidler, M. Hof posted to bilayer experiments solvationdynamics by loison on 2006-12-05 11:16:51 as
	The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution [My Copy] The Journal of Chemical Physics, Vol. 115, No. 1. (2001), pp. 62-72. by Thom Vreven, Benedetta Mennucci, Clarissa O. da Silva, Keiji Morokuma, Jacopo Tomasi posted to oniom solvation theory by loison on 2006-10-11 12:36:07 as
	Experimental and Theoretical Investigation of the Micellar-Assisted Solubilization of Ibuprofen in Aqueous Media [My Copy] Langmuir, Vol. 22, No. 4. (14 February 2006), pp. 1514-1525. by B. C. Stephenson, C. O. Rangel-Yagui, A. P. Junior, L. C. Tavares, K. Beers, D. Blankschtein posted to gromacs sds simulation by loison on 2006-10-10 14:57:40 as along with 1 person softsimu
	Structural mechanisms of QacR induction and multidrug recognition. [My Copy] Science, Vol. 294 (2001), pp. 2158-2163. by M. A. Schumacher, M. C. Miller, S. Grkovic, M. H. Brown, R. A. Skurray, R. G. Brennan posted to experiment pdb protein qacr by loison on 2006-10-06 12:54:25 as
	Molecular Polarizability and First Hyperpolarizability of Octupolar Molecules: Donor-Substituted Triphenylmethane Dyes [My Copy] J. Am. Chem. Soc., Vol. 120, No. 42. (28 October 1998), pp. 10921-10927. by Y. K. Lee, S. J. Jeon, M. Cho posted to crystalviolet hyperpolarizability octupolar polarisability theory by loison on 2006-10-02 08:53:34 as
	CORRELATED ELECTRONIC STRUCTURE NONLINEAR RESPONSE METHODS FOR STRUCTURED ENVIRONMENTS [My Copy] Annual Review of Physical Chemistry, Vol. 57, No. 1., pp. 365-402. by Mikkelsen Kv posted to no-tag by loison on 2006-09-15 11:20:16 as
	Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods [My Copy] The Journal of Chemical Physics, Vol. 119, No. 20. (2003), pp. 10519-10535. by Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, Ove Christiansen posted to hyperpolarizability solvent theory by loison on 2006-09-15 11:05:23 as
	Solvent effect on geometry and nonlinear optical response of conjugated organic molecules [My Copy] International Journal of Quantum Chemistry, Vol. 106, No. 10. (2006), pp. 2245-2253. by Marina Y. Balakina, Sergey E. Nefediev posted to hyperpolarizability solvent theory by loison on 2006-09-15 10:43:56 as
	Nonlinear optical properties of highly conjugated push-pull porphyrin aggregates: Role of intermolecular interaction [My Copy] Chemical Physics Letters, Vol. 419, No. 4-6. (26 February 2006), pp. 578-583. by Paresh C. Ray, Jerzy Leszczynski posted to gaussian hyperpolarizability nlo organic solvent by loison on 2006-09-15 10:26:35 as along with 1 person and 1 group samjlord moernerlab
	Two-Photon Absorption and First Nonlinear Optical Properties of Ionic Octupolar Molecules: Structure-Function Relationships and Solvent Effects [My Copy] J. Phys. Chem. A, Vol. 109, No. 30. (4 August 2005), pp. 6689-6696. by P. C. Ray, J. Leszczynski posted to crystalviolet gaussian hyperpolarizability solvent theory by loison on 2006-09-15 10:22:49 as
	Towards the understanding of the chromatic behaviour of triphenylmethane derivatives [My Copy] Chemical Physics, Vol. 335, No. 2-3. (20 June 2007), pp. 177-186. by Julien Preat, Denis Jacquemin, Valerie Wathelet, Jean-Marie Andre, Eric A. Perpete posted to crystalviolet dft optical tddft theory by loison on 2008-03-14 10:06:00 as
	Etude theorique de molecules conjuguees d;interet biologique pour l'optique non lineaire [My Copy] (2006) by Julien Guthmuller posted to crystalviolet shg tddft by loison on 2007-06-28 16:56:34 as
	Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules [My Copy] The Journal of Chemical Physics, Vol. 109, No. 24. (1998), pp. 10657-10668. by S. J. A. van Gisbergen, J. G. Snijders, E. J. Baerends posted to adf hyperpolarizability triazole by loison on 2007-01-17 11:00:01 as
	Spectroscopy of isolated, mass-selected tryptophan-Ag[sub 3] complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems [My Copy] The Journal of Chemical Physics, Vol. 125, No. 16. (2006) by Isabelle Compagnon, Thibault Tabarin, Rodolphe Antoine, et al.Michel Broyer, Philippe Dugourd, Roland Mitric, Jens Petersen, Vlasta B. Koutecky posted to absorption experiments metal tryptophan by loison on 2007-01-08 13:11:22 as
	Water solvent effect on the first hyperpolarizability of p-nitrophenol and p-nitrophenylphosphate: A time-dependent density functional study [My Copy] J. Chem. Phys., Vol. 124, No. 17. (2006), 174502. by J. Guthmuller, D. Simon posted to hyperpolarizability lasim tddft theory by loison on 2006-12-22 10:59:22 as
	Molecular mechanism of antimicrobial peptides: The origin of cooperativity [My Copy] Biochimica et Biophysica Acta (BBA) - Biomembranes In Membrane Biophysics of Antimicrobial Peptides, Vol. 1758, No. 9. (September 2006), pp. 1292-1302. by Huey W. Huang posted to antimicrobialpeptides experiments theory by loison on 2006-11-29 11:58:57 as
	Structure and Dynamics of Model Pore Insertion into a Membrane [My Copy] Biophys. J., Vol. 88, No. 5. (1 May 2005), pp. 3083-3094. by Carlos F. Lopez, Steve O. Nielsen, Bernd Ensing, Preston B. Moore, Michael L. Klein posted to coarse-grained pore simulation theory by loison on 2006-11-28 11:16:51 as along with 2 people jjurban softsimu
	Water solvent effect on the first hyperpolarizability of p-nitrophenol and p-nitrophenylphosphate: A time-dependent density functional study [My Copy] The Journal of Chemical Physics, Vol. 124, No. 17. (2006) by J. Guthmuller, D. Simon posted to hyperpolarizability solvation theory by loison on 2006-11-24 11:35:32 as
	Second Harmonic Optical Activity of Tryptophan Derivatives Adsorbed at the Air/Water Interface [My Copy] J. Phys. Chem. B, Vol. 108, No. 3. (22 January 2004), pp. 1020-1029. by S. A. Mitchell, R. A. Mcaloney posted to experiments shg trp by loison on 2006-11-22 10:13:24 as
	Measuring melittin binding to planar supported lipid bilayer by chiral second harmonic generation [My Copy] Analytica Chimica Acta In Looking to the Future of Analytical Chemistry - 2003, Vol. 496, No. 1-2. (31 October 2003), pp. 143-153. by John C. Conboy, Matthew A. Kriech posted to chiral melittin sgh by loison on 2006-11-22 09:43:19 as
	A molecular dynamics study of surface structure of spherical SDS micelles [My Copy] Chemical Physics Letters, Vol. 426, No. 1-3. (26 July 2006), pp. 66-70. by Noriyuki Yoshii, Susumu Okazaki posted to micelle sds simulation by loison on 2006-10-16 12:12:32 as along with 1 person softsimu
	Effect of Medium Polarity on the Second-Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene [My Copy] European Journal of Organic Chemistry, Vol. 1998, No. 7. (1998), pp. 1267-1269. by Christophe Dehu, Victor Geskin, André Persoons, Jean-Luc Brédas posted to dft hyperpolarizability solvent by loison on 2006-10-10 20:26:25 as
	Complementary use of simulations and molecular-thermodynamic theory to model micellization. [My Copy] Langmuir, Vol. 22, No. 4. (14 February 2006), pp. 1500-1513. by B. C. Stephenson, K. Beers, D. Blankschtein posted to experiment micelles sds simulation by loison on 2006-10-10 15:31:42 as along with 1 person softsimu
	Molecular Dynamics Simulations of Micelle Formation around Dimeric Glycophorin A Transmembrane Helices [My Copy] Biophys. J., Vol. 87, No. 2. (1 August 2004), pp. 754-763. by Rosemary Braun, Donald M. Engelman, Klaus Schulten posted to protein sds simulation by loison on 2006-10-10 15:26:55 as along with 1 person softsimu
	Crystal violets shoulder [My Copy] J. Chem. Soc., Perkin Trans., Vol. 2 (1999), pp. 2241-2247. by Scott Lovell, Brian J. Marquardt, Bart Kahr posted to crystalstructure crystalviolet experiment optic by loison on 2006-10-06 13:19:53 as
	Linear and Nonlinear Optical Response of Aromatic Amino Acids: A Time-Dependent Density Functional Investigation [My Copy] J. Phys. Chem. A, Vol. 110, No. 32. (17 August 2006), pp. 9967-9973. by J. Guthmuller, D. Simon posted to hyperpolarizability tddft theory by loison on 2006-09-25 13:52:21 as along with 1 person dsimon
	SYMMETRY-BREAKING SOLVENT EFFECTS ON THE ELECTRONIC-STRUCTURE AND SPECTRA OF A SERIES OF TRIPHENYLMETHANE DYES [My Copy] JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 114, No. 7. (25 March 1992), pp. 2342-2348. by H. Lueck, J. Mchale, W. Edwards posted to crystalviolet hyperpolarizability theory by loison on 2006-09-19 10:00:34 as
	Harmonic rayleigh scattering from nonlinear octupolar molecular media: the case of crystal violet [My Copy] Chemical Physics, Vol. 177, No. 1. (1 November 1993), pp. 281-296. by Joseph Zyss, Thai C. Van, Christophe Dhenaut, Isabelle Ledoux posted to crystalviolet experiments hyperpolarizability by loison on 2006-09-19 09:39:57 as
	Nonlinear Optical Properties of Zwitterionic Merocyanine Aggregates: Role of Intermolecular Interaction and Solvent Polarity [My Copy] J. Phys. Chem. A, Vol. 109, No. 40. (13 October 2005), pp. 9095-9103. by Z. Sainudeen, P. C. Ray posted to hyperpolarizability solvent theory by loison on 2006-09-15 10:55:04 as
	First hyperpolarizabilities of ionic octupolar molecules: structure-function relationships and solvent effects [My Copy] Chemical Physics Letters, Vol. 399, No. 1-3. (21 November 2004), pp. 162-166. by Paresh C. Ray, Jerzy Leszczynski posted to crystalviolet hyperpolarizability solvent theory by loison on 2006-09-15 10:52:40 as
	Hyper-Rayleigh scattering in solution [My Copy] Physical Review Letters, Vol. 66, No. 23. (10 June 1991), 2980. by Koen Clays, Andrã© Persoons posted to experiments hyperpolarizability hyperralayscattering theory by loison on 2006-09-15 10:09:41 as
	“Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation [My Copy] Physical Review Letters, Vol. 93, No. 17. (2004) by Gabor Csanyi, T. Albaret, M. C. Payne, A. De Vita posted to qm-mm theory by loison on 2006-09-12 09:15:06 as along with 1 person kewms
	Self-Consistent Approach for Simplifying the Molecular Interpretation of Nonlinear Optical and Multiphoton Phenomena [My Copy] J. Phys. Chem. A, Vol. 109, No. 7. (24 February 2005), pp. 1316-1323. by A. J. Moad, G. J. Simpson posted to hyperpoparizability theory by loison on 2008-03-13 13:08:38 as
	<I>NLOPredict:</I> Visualization and data analysis software for nonlinear optics [My Copy] Journal of Computational Chemistry, Vol. 28, No. 12. (2007), pp. 1996-2002. by Andrew J. Moad, Charles W. Moad, John M. Perry, et al.Ronald D. Wampler, Scott G. Goeken, Nathan J. Begue, Tian Shen, Randy Heiland, Garth J. Simpson posted to hyperpolarizability nlopredict theory by loison on 2008-03-12 10:34:45 as
	Sum Frequency Vibrational Spectroscopy: The Molecular Origins of the Optical Second-Order Nonlinearity of Collagen [My Copy] Biophys. J., Vol. 93, No. 12. (15 December 2007), pp. 4433-4444. by Israel Rocha-Mendoza, Diego R. Yankelevich, Mingshi Wang, Karen M. Reiser, Curt W. Frank, Andre Knoesen posted to collagen onl by loison on 2008-03-12 10:09:56 as
	Isomers of Crystal Violet Ion. Their Absorption and Re-emission of Light [My Copy] Journal of the American Chemical Society, Vol. 64, No. 8. (1942), pp. 1774-1782. by Gilbert N. Lewis, Theodore T. Magel, David Lipkin posted to cristalviolet experiments by loison on 2007-06-28 16:21:53 as
	Nouveaux materiaux pour l'optique non lineaire quadratique presentant une structure non centrosymetrique stable [My Copy] (2000) by Cyril Bourgogne posted to crystalviolet experiments shg by loison on 2007-06-28 16:10:14 as
	Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions [My Copy] Journal of Chemical Theory and Computation, Vol. 2, No. 2. (1 March 2006), pp. 364-382. by Yan Zhao, Nathan E. Schultz, Donald G. Truhlar posted to dft non-covalent by loison on 2007-06-26 09:53:12 as along with 1 person goedi
	A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport [My Copy] J. Phys. Chem. B, Vol. 111, No. 9. (2007), pp. 2208-2218. by S. T. Cui, J. Liu, Esai, Dj Keffer, Bj Edwards, W. V. Steele posted to cea fuelcell pem by loison on 2007-04-22 13:20:38 as
	Multipolar molecules and multipolar fields: probing and controlling the tensorial nature of nonlinear molecular media [My Copy] Journal of the Optical Society of America B, Vol. 15, No. 1. (1998), pp. 257-288. by S. Brasselet, J. Zyss posted to cv hyperpoparizability by loison on 2007-02-05 14:17:18 as
	Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory [My Copy] Journal of Computational Chemistry, Vol. 21, No. 16. (2000), pp. 1511-1523. by S. J. A. van Gisbergen, Fonseca C. Guerra, E. J. Baerends posted to theory tddft hyperpolarizability adf by loison on 2007-01-17 11:19:37 as
	Hyperpolarizabilities of para-nitroaniline and bis[4-(dimethylamino)phenyl] squaraine: The effects of functional/basis set based on TDDFT–SOS method [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 773, No. 1-3. (30 October 2006), pp. 9-14. by G. Yang, S. Shi, W. Guan, L. Fang, Z. Su posted to theory tddft pna hyperpolarizability by loison on 2007-01-17 11:07:46 as
	Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of <i>p</i>-Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. II. Local Field Effects and Optical Susceptibilitities [My Copy] J. Phys. Chem. B, Vol. 110, No. 37. (21 September 2006), pp. 18537-18552. by H. Reis, M. G. Papadopoulos, A. Grzybowski posted to theory solvent qmmm hyperpolarizability by loison on 2007-01-11 13:50:19 as
	Hyperpolarizabilities of the nitroanilines and their relations to the excited state dipole moment [My Copy] The Journal of Chemical Physics, Vol. 66, No. 6. (1977), pp. 2664-2668. by J. L. Oudar, D. S. Chemla posted to experiments hyperpolarizability pna theory two-states-model by loison on 2007-01-09 08:24:21 as
	Title: Second harmonic generation study of myoglobin and hemoglobin and their protoporphyrin IX chromophore at the water/1,2-dichloroethane interface [My Copy] PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 4, No. 19., pp. 4774-4781. by J. Perrenoud-Rinuy, Pf Brevet, Hh Girault posted to experiments lasim protein shg by loison on 2006-12-22 10:51:28 as
	Electric Susceptibility of Unsolvated Glycine-Based Peptides [My Copy] J. Am. Chem. Soc., Vol. 124, No. 23. (12 June 2002), pp. 6737-6741. by R. Antoine, I. Compagnon, D. Rayane, et al.M. Broyer, P. Dugourd, G. Breaux, F. C. Hagemeister, D. Pippen, R. R. Hudgins, M. F. Jarrold posted to electricdipole experiments lasim by loison on 2006-12-22 10:38:42 as
	Electric dipole moments and conformations of isolated peptides [My Copy] The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, Vol. V20, No. 3. (2002), pp. 583-587. by R. Antoine, I. Compagnon, D. Rayane, et al.M. Broyer, Ph, G. Breaux, F. C. Hagemeister, D. Pippen, R. R. Hudgins, M. F. Jarrold posted to electricdipole experiments lasim peptides by loison on 2006-12-22 10:25:28 as
	Monte Carlo simulations of flexible molecules in a static electric field: electric dipole and conformation [My Copy] Chemical Physics Letters, Vol. 401, No. 1-3. (1 January 2005), pp. 1-6. by P. Poulain, R. Antoine, M. Broyer, P. Dugourd posted to lasim mc peptides simulations by loison on 2006-12-22 10:20:13 as
	Entropic Stabilization of Isolated <img src="http://pubs.acs.org/images/gifchars/beta2.gif" border="0" align="middle">-Sheets [My Copy] J. Am. Chem. Soc., Vol. 127, No. 13. (6 April 2005), pp. 4675-4679. by P. Dugourd, R. Antoine, G. Breaux, M. Broyer, M. F. Jarrold posted to electricdipole experiments lasim peptides by loison on 2006-12-22 10:13:50 as
	`SHG-labels' for detection of molecules by second harmonic generation [My Copy] Chemical Physics Letters, Vol. 342, No. 5-6. (20 July 2001), pp. 485-491. by J. S. Salafsky posted to protein shg by loison on 2006-11-22 10:29:54 as

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theory	140
hyperpolarizability	123
shg	89
experiments	74
crystalviolet	62
simulation	39
collagen	38
tddft	35
triazole	33
solvent	30
water	27
file-import-09-05-18	25
simulations	25
protein	24
binaphthol	20
myosin	20
tryptophan	20
melittin	17
peptide	17
porphyrin	17
sds	17
solvation	16
antimicrobialpeptides	15
dft	15
peptides	15
pna	14
lasim	13
solarcells	13
formamide	12
lc-tddft	12
adf	11
gromacs	11
micelle	11
octupolar	11
bilayer	10
experiment	10
hrs	10
nma	10
casscf	9
cv	9
excitedstate	9
qmmm	9
spectrum	9
membrane	8
parallel_tempering	8
pdb	8
qm-mm	8
optical	7
sgh	7
solvationdynamics	7
trp	7
gp41	6
hiv	6
organic	6
sers	6
siesta	6
vanderwaals	6
amide	5
functionals	5
hyperralayscattering	5
moleculardynamics	5
nonlinear	5
remd	5
vibration	5
absorption	4
antimicrobialpeptide	4
calculations	4
cation-pi	4
claire	4
drf	4
fluorescence	4
forcefields	4
fuelcell	4
hyperpoparizability	4
imaging	4
micelles	4
microscopy	4
microsolvation	4
onl	4
pem	4
phasediagram	4
polymer	4
pore	4
qacr	4
structure	4
tubulin	4
aimd	3
charge-transfer	3
cluster	3
coarsegrain	3
coarse-grained	3
cpmd	3
electricdipole	3
fields	3
gaussian	3
indole	3
interfaces	3
lipid	3
lipidmonolayers	3
lippert	3
multiphoton_microscopy	3
pp2	3
review	3
shape	3
tip5p	3
tps	3
two-states-model	3
urea	3
actin	2
amber	2
aminoacids	2
amphiphiles	2
antibiotic	2
benzene	2
cd	2
cea	2
circular_dichroism	2
cristal	2
dr1	2
excited	2
femtosecond	2
finite	2
force	2
functional	2
ir	2
lsdau	2
magainin	2
marivi	2
method	2
model	2
muscle	2
nlo	2
nmr	2
optics	2
polarisability	2
pores	2
porphin	2
saop	2
scrf	2
sfg	2
spc	2
states	2
surface	2
trpzip	2
vesicule	2
violet	2
ab	1
acetamide	1
afmm	1
aladan	1
amber99sb	1
antimicrobial	1
aromaticaminoacids	1
b3lyp	1
becke	1
benzene-h20	1
benzene-water	1
biology	1
carbenium	1
carbocation	1
casi2	1
cells	1
charge	1
chemistry	1
chiral	1
click	1
clusters	1
coarsegrained	1
coarse-grained-models	1
colloids	1
compounds	1
conventions	1
convergence	1
coupled_oscillators	1
cristalviolet	1
crystalstructure	1
ddft	1
defects	1
dendrimres	1
diagram	1
dialanine	1
dpc	1
dppg	1
dynamic	1
dynamics	1
edft	1
efd	1
efish	1
electron	1
elph	1
energy	1
environments	1
enzyme	1
esses	1
excitonic	1
fibril	1
field	1
forcematching	1
formaldehyde	1
formation	1
four-component	1
gap	1
geometruoptimization	1
gromos	1
guanine	1
gw	1
helge	1
helix	1
homo-lumo	1
hydrogen_bonds	1
hydrogenloss	1
imidazole	1
implementation	1
indanonce	1
initio	1
ions	1
kerr	1
lamellar	1
lanthanides	1
light	1
lipids	1
liquiscrystals	1
local_fields	1
magainine	1
malachitegreen	1
mathematique	1
mc	1
md	1
mebranepotential	1
melitttin	1
membraneprotein	1
metadynamics	1
metal	1
methylorange	1
methylviolet	1
mgcni3	1
mixed-valence	1
molcas	1
mollerplesset	1
moment	1
monolayer	1
nan3	1
nematics	1
nlodye	1
nlodyes	1
nlopredict	1
non-covalent	1
octopus	1
oniom	1
onsager	1
opls	1
oplsaa	1
optic	1
oxadiazole	1
pcm	1
perdew	1
phases	1
photodetachment	1
planeity	1
polyimide	1
pp	1
ppg10	1
proc	1
prolymer	1
proteine	1
protein_membrane	1
protontransfert	1
puroindoline	1
pyridilaxazole	1
qchem	1
quild	1
rayleigh	1
realtddft	1
real_time	1
rebo	1
reorganization	1
resistance	1
sarcomere	1
scartch	1
scattering	1
shapes	1
solar	1
solid	1
solute_tempering	1
sos	1
spce	1
surfactants	1
tendon	1
tetramer	1
thiadiazole	1
transfert	1
transition	1
transport	1
tryptophane	1
two-photon	1
umbrella_sampling	1
uv	1
xray	1

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