loison's theory [140 articles] Export

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	Interpreting nonlinear optics of biopolymer assemblies: Finding a hook [My Copy] Chemical Physics Letters, Vol. 465, No. 4-6. (13 November 2008), pp. 167-174. by Ellen J. Gualtieri, Levi M. Haupert, Garth J. Simpson posted to theory shg by loison on 2009-11-09 11:58:39 as
	Perturbation theory of the non-linear optical polarization of an isolated system [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 20, No. 3. (1971), pp. 513-526. by B. J. Orr, J. F. Ward posted to theory shg by loison on 2009-10-22 14:42:09 as
	Calculation of Nonlinear Optical Susceptibilities Using Diagrammatic Perturbation Theory [My Copy] Reviews of Modern Physics, Vol. 37, No. 1. (Jan 1965), pp. 1-18. by J. F. Ward posted to theory shg diagram by loison on 2009-09-07 10:35:36 as
	Highly Dipolar, Optically Nonlinear Adducts of Tetracyano-p-quinodimethane: Synthesis, Physical Characterization, and Theoretical Aspects [My Copy] J. Am. Chem. Soc., Vol. 119, No. 13. (2 April 1997), pp. 3144-3154. by M. Szablewski, P. R. Thomas, A. Thornton, et al.D. Bloor, G. H. Cross, J. M. Cole, J. A. K. Howard, M. Malagoli, F. Meyers, J. L. Bredas, W. Wenseleers, E. Goovaerts posted to hyperpolarizability theory by loison on 2009-05-05 11:32:23 as along with 1 person DanHickstein
	Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics [My Copy] Physical Review B, Vol. 72, No. 24. (30 December 2005), 245425. by P. H. Hahn, W. G. Schmidt, F. Bechstedt posted to gw shg theory by loison on 2009-03-16 12:41:04 as
	Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability [My Copy] The Journal of Chemical Physics, Vol. 129, No. 4. (2008) by Kyrill, Sergio Tafur, Artëm E. Masunov posted to hyperpolarizability pna tddft theory by loison on 2009-01-23 14:39:01 as along with 1 person Gershom
	Intermediate state representation approach to physical properties of electronically excited molecules [My Copy] The Journal of Chemical Physics, Vol. 120, No. 24. (2004), pp. 11449-11464. by J. Schirmer, A. B. Trofimov posted to excitedstate pna theory by loison on 2009-01-23 13:21:20 as
	Theory of second-order optical susceptibilities of benzene substitutes [My Copy] Optics Communications, Vol. 13, No. 2. (February 1975), pp. 164-168. by J. Oudar posted to hyperpolarizability theory by loison on 2009-01-20 10:40:24 as
	A Three-State Model for the Photophysics of Guanine [My Copy] Journal of the American Chemical Society, Vol. 130, No. 8. (1 February 2008), pp. 2473-2484. by Luis Serrano-Andres, Manuela Merchan, Antonio C. Borin posted to excitedstate guanine theory by loison on 2009-01-19 14:09:55 as
	Excited states of the water molecule: Analysis of the valence and Rydberg character [My Copy] The Journal of Chemical Physics, Vol. 128, No. 10. (2008) by Mercedes Rubio, Luis S. Andrés, Manuela Merchán posted to excitedstate theory water by loison on 2009-01-19 14:06:15 as
	Exact-exchange density functional theory for hyperpolarizabilities [My Copy] The Journal of Chemical Physics, Vol. 127, No. 17. (2007) by Denis Bokhan, Rodney J. Bartlett posted to calculations hyperpolarizability tddft theory by loison on 2009-01-05 14:45:20 as
	Molecular hyperpolarizabilities [My Copy] The Journal of Chemical Physics, Vol. 98, No. 4. (1993), pp. 3022-3037. by Hideo Sekino, Rodney J. Bartlett posted to calculations hyperpolarizability theory by loison on 2009-01-05 14:41:26 as
	Molecular hyperpolarizabilities. I. Theoretical calculations including correlation [My Copy] Physical Review A, Vol. 20, No. 4. (1 October 1979), 1313. by Rodney J. Bartlett, George D. Purvis posted to calculations hyperpolarizability theory by loison on 2009-01-05 13:26:56 as
	Gas and solution phase electronic and vibrational (hyper)polarizabilities in the series formaldehyde, formamide and urea: CCSD(T) and DFT theoretical study [My Copy] Chemical Physics Letters, Vol. 416, No. 4-6. (16 December 2005), pp. 282-288. by A. Alparone, S. Millefiori posted to experiments formamide hyperpolarizability theory by loison on 2008-12-15 10:14:15 as
	Rydberg energies using excited state density functional theory [My Copy] The Journal of Chemical Physics, Vol. 129, No. 12. (2008) by Chiao L. Cheng, Qin Wu, Troy Van Voorhis posted to edft tddft theory by loison on 2008-12-15 10:07:39 as
	Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide and N-Methylacetamide [My Copy] The Journal of Physical Chemistry A, Vol. 102, No. 52. (1 December 1998), pp. 10791-10797. by Nicholas A. Besley, Jonathan D. Hirst posted to formamide nma solvation theory by loison on 2008-12-15 09:59:09 as
	Ab Initio and Empirical Model MD Simulation Studies of Solvent Effects on the Properties of N-Methylacetamide along a cis−trans Isomerization Pathway [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 27. (1 July 2006), pp. 13523-13538. by Yves A. Mantz, Helene Gerard, Radu Iftimie, Glenn J. Martyna posted to nma solvation theory by loison on 2008-12-15 09:52:06 as
	Quasiplanarity of the Peptide Bond [My Copy] The Journal of Physical Chemistry A, Vol. 112, No. 4. (1 January 2008), pp. 693-699. by Jakub Chalupsky, Jiri Vondrasek, Vladimir Spirko posted to formamide peptides theory vibration by loison on 2008-12-15 09:47:31 as along with 1 person ucbcjbm
	Simulation of the photodeactivation of formamide in the n[sub O]-pi[sup ] and pi-pi[sup ] states: An ab initio on-the-fly surface-hopping dynamics study [My Copy] The Journal of Chemical Physics, Vol. 127, No. 23. (2007) by Ivana Antol, Mirjana E. Maksic, Mario Barbatti, Hans Lischka posted to excitedstate formamide theory by loison on 2008-12-12 16:25:04 as
	Polarization-Dependent Two-photon Absorption for the Determination of Protein Secondary Structure: A Theoretical Study [My Copy] Chemical Physics Letters (21 February 2008) by D. Wanapun, R. Wampler, N. Begue, G. Simpson posted to nonlinear peptides theory by loison on 2008-12-12 16:15:56 as
	Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and the conical intersection formed by the 1 [sup 1]B[sub 1](sigma-pi[sup ]) and 2 [sup 1]A[sub 1](pi-pi[sup ]) states [My Copy] The Journal of Chemical Physics, Vol. 114, No. 2. (2001), pp. 746-757. by Michal Dallos, Thomas Muller, Hans Lischka, Ron Shepard posted to excitedstate formamide theory by loison on 2008-12-12 15:39:47 as along with 1 person and 1 group mkowa Femtochemistry_LMU
	Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies [My Copy] Monatshefte für Chemie / Chemical Monthly, Vol. 139, No. 4. (April 2008), pp. 319-328. by Antol, Ivana, Barbatti, et al. Mario, Eckert-Maksic, Mirjana, Lischka, Hans posted to formamide theory by loison on 2008-12-11 15:04:39 as
	Excited and ionic states of formamide: An excited-state photoelectron spectroscopy and ab initio study [My Copy] The Journal of Chemical Physics, Vol. 117, No. 18. (2002), pp. 8270-8280. by Ter D. H. A. Steege, C. Lagrost, W. J. Buma, D. A. Leigh, F. Zerbetto posted to experiments formamide spectrum theory by loison on 2008-12-11 14:46:12 as
	A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities<sup></sup> [My Copy] Molecular Physics, Vol. 103, No. 2. (2005), pp. 439-450. by Pawe&lstrok; Sa&lstrok;ek, Trygve Helgaker, Olav Vahtras, Hans Ågren, Dan Jonsson, Jürgen Gauss posted to hyperpolarizability theory by loison on 2008-12-09 14:15:59 as
	Collective and cooperative phenomena in molecular materials: dimers of polar chromophores [My Copy] Journal of Luminescence In 6th International Conference on Excitonic Processes in Condensed Matter (EXCON '04), Vol. 112, No. 1-4. (April 2005), pp. 474-478. by Francesca Terenziani, Anna Painelli posted to coupled_oscillators onl theory by loison on 2008-07-24 11:56:22 as
	Effects of Dipolar Interactions on Linear and Nonlinear Optical Properties of Multichromophore Assemblies: A Case Study [My Copy] Chemistry - A European Journal, Vol. 12, No. 11. (2006), pp. 3089-3102. by Francesca Terenziani, Olivier Mongin, Claudine Katan, Bharath, Mireille Blanchard-Desce posted to onl theory by loison on 2008-07-24 11:37:54 as
	Multichromophores for Nonlinear Optics: Designing the Material Properties by Electrostatic Interactions13 [My Copy] ChemPhysChem, Vol. 8, No. 17. (2007), pp. 2433-2444. by Francesca Terenziani, Gabriele D'Avino, Anna Painelli posted to onl theory by loison on 2008-07-24 11:17:46 as
	Ab Initio Calculations of the Excited States of Formamide [My Copy] J. Phys. Chem., Vol. 100, No. 32. (8 August 1996), pp. 13487-13491. by J. D. Hirst, D. M. Hirst, C. L. Brooks posted to formamide theory by loison on 2008-07-22 14:22:17 as
	Vibrational contributions to nonlinear optical properties of methanol, ethanol and propanol [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 717, No. 1-3. (17 March 2005), pp. 223-230. by Yan-Hua Wang, Chuan-Kui Wang, Yi Luo posted to hyperpolarizability solvent theory by loison on 2008-07-18 15:20:47 as
	How to Model Solvation of Peptides? Insights from a Quantum-mechanical and Molecular Dynamics Study of N-Methylacetamide. 1. Geometries, Infrared, and Ultraviolet Spectra in Water [My Copy] J. Phys. Chem. B, Vol. 109, No. 19. (19 May 2005), pp. 9818-9829. by B. Mennucci, J. M. Martinez posted to peptides solvation theory by loison on 2008-06-24 13:42:53 as
	Geometry and Solvent Dependence of the Electronic Spectra of the Amide Group and Consequences for Peptide Circular Dichroism [My Copy] J. Phys. Chem. A, Vol. 110, No. 14. (13 April 2006), pp. 4702-4711. by J. Sebek, Z. Kejik, P. Bour posted to amide peptides theory by loison on 2008-06-24 13:28:53 as
	Multireference Configuration Interaction Calculations of Electronic States of N-Methylformamide, Acetamide, and N-Methylacetamide [My Copy] J. Phys. Chem. A, Vol. 101, No. 26. (26 June 1997), pp. 4821-4827. by J. D. Hirst, D. M. Hirst, C. L. Brooks posted to amide collagen theory by loison on 2008-06-24 12:53:52 as
	Theoretical Study of the Electronic Spectroscopy of Peptides. 1. The Peptidic Bond: Primary, Secondary, and Tertiary Amides [My Copy] J. Am. Chem. Soc., Vol. 118, No. 48. (4 December 1996), pp. 12190-12199. by L. Serrano-Andres, M. P. Fulscher posted to peptide theory by loison on 2008-06-24 12:38:21 as
	Charge Instability in Quadrupolar Chromophores: Symmetry Breaking and Solvatochromism [My Copy] J. Am. Chem. Soc., Vol. 128, No. 49. (13 December 2006), pp. 15742-15755. by F. Terenziani, A. Painelli, C. Katan, M. Charlot, M. Blanchard-Desce posted to solvation theory by loison on 2008-05-06 10:24:37 as
	Molecular dynamics simulations of local field factors [My Copy] The Journal of Chemical Physics, Vol. 127, No. 1. (2007) by Qiong Zhang, Yaoquan Tu, He Tian, Hans Gren posted to local_fields simulations theory by loison on 2008-04-30 10:20:04 as
	An ab initio CI study of electronic spectra of substituted free-base porphyrins [My Copy] Chemical Physics Letters, Vol. 318, No. 6. (3 March 2000), pp. 590-596. by Shigeyoshi Yamamoto, Geerd H. Diercksen, Mati Karelson posted to porphyrin theory by loison on 2008-04-08 14:28:56 as
	Direct atomic orbital based self-consistent-field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para-nitroaniline [My Copy] The Journal of Chemical Physics, Vol. 98, No. 8. (1993), pp. 6417-6423. by Hans Gren, Olav Vahtras, Henrik Koch, Poul J. Rgensen, Trygve Helgaker posted to hyperpolarizability pna theory by loison on 2008-03-25 12:52:49 as
	Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution [My Copy] The Journal of Chemical Physics, Vol. 119, No. 12. (2003), pp. 5818-5827. by Roberto Cammi, Luca Frediani, Benedetta Mennucci, Kenneth Ruud posted to pna tddft theory by loison on 2008-03-25 12:01:58 as
	Imino Acids and Collagen Triple Helix Stability: Characterization of Collagen-like Polypeptides Containing Hyp-Hyp-Gly Sequence Repeats [My Copy] J. Am. Chem. Soc., Vol. 126, No. 37. (22 September 2004), pp. 11402-11403. by R. Berisio, V. Granata, L. Vitagliano, A. Zagari posted to collagen theory by loison on 2008-03-20 12:15:44 as
	Absorption and fluorescent spectral studies of imidazophenazine derivatives [My Copy] Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 60, No. 8-9. (July 2004), pp. 2005-2011. by O. A. Ryazanova, V. N. Zozulya, I. M. Voloshin, V. A. Karachevtsev, V. L. Makitruk, S. G. Stepanian posted to experiments optical theory triazole by loison on 2008-03-18 08:36:06 as
	DFT studies on tautomerism of C5-substituted 1,2,3-triazoles [My Copy] Journal of Molecular Structure In Molecular Spectroscopy and Molecular Structure 2002. Proceedings of the XXVIth European Congress on Molecular Spectroscopy, Villeneuve d'Ascq, France, September 1-6, 2002., Vol. 651-653 (1 June 2003), pp. 697-704. by Wojciech P. Oziminski, Jan C. Dobrowolski, Aleksander P. Mazurek posted to theory triazole by loison on 2008-03-17 12:37:45 as
	Density functional study of triazole and thiadiazole systems as electron transporting materials [My Copy] Chemical Physics, Vol. 330, No. 1-2. (8 November 2006), pp. 166-171. by Emil Jansson, Chandra, Hans Agren posted to theory triazole by loison on 2008-03-17 12:19:55 as
	Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model [My Copy] The Journal of Chemical Physics, Vol. 124, No. 9. (2006) by Giovanni Scalmani, Michael J. Frisch, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Vincenzo Barone posted to pna tddft theory by loison on 2008-03-14 11:26:36 as
	Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation [My Copy] Chemical Physics Letters, Vol. 448, No. 1-3. (5 November 2007), pp. 3-6. by Denis Jacquemin, Eric A. Perpete, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo posted to pcm solvation tddft theory by loison on 2008-03-14 11:12:56 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
	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
	Porphyrin Isomers: Geometry, Tautomerism, Geometrical Isomerism, and Stability [My Copy] J. Org. Chem., Vol. 62, No. 26. (26 December 1997), pp. 9240-9250. by Y. D. Wu, K. W. K. Chan, C. P. Yip, E. Vogel, D. A. Plattner, K. N. Houk posted to porphyrin theory by loison on 2007-06-19 14:17:25 as
	Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues [My Copy] Journal of Computational Chemistry, Vol. 28, No. 3. (2007), pp. 689-697. by Zhitao Xu, Harry H. Luo, Peter D. Tieleman posted to oplsaa theory tryptophan by loison on 2007-05-02 10:04:46 as along with 1 person choonpeng
	Antimicrobial Peptides in Action [My Copy] J. Am. Chem. Soc., Vol. 128, No. 37. (20 September 2006), pp. 12156-12161. by H. Leontiadou, A. E. Mark, S. J. Marrink posted to melittin simulation theory by loison on 2007-04-12 16:44:49 as along with 1 person and 1 group samjlord moernerlab

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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

loison's theory [140 articles] Export

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