samjlord's computation [25 articles] Export

Recent papers added to samjlord's library classified by the tag computation. You can also see everyone's computation.

	The semiclassical way to molecular spectroscopy [My Copy] Accounts of Chemical Research, Vol. 14, No. 12. (1 December 1981), pp. 368-375. by Eric J. Heller posted to review photophysics computation by samjlord on 2009-11-13 02:02:07 as along with 1 group moernerlab
	Photoconversion of the Fluorescent Protein EosFP: A Hybrid Potential Simulation Study Reveals Intersystem Crossings [My Copy] Journal of the American Chemical Society, Vol. 0, No. 0. (0000) by Mickaël Lelimousin, Virgile Adam, G. Ulrich Nienhaus, Dominique Bourgeois, Martin J. Field posted to photoswitchable photophysics gfp computation by samjlord on 2009-11-03 17:46:20 as along with 1 group moernerlab
	Protein contents in biological membranes can explain abnormal solvation of charged and polar residues [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 37. (15 September 2009), pp. 15684-15689. by Anna C. V. Johansson, Erik Lindahl posted to proteins membrane computation biophysics by samjlord on 2009-09-02 21:16:11 as along with 1 person paulschlesinger
	Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions [My Copy] ChemPhysChem, Vol. 9999, No. 9999. (2009), NA. by Jochen Autschbach posted to charge-transfer computation review theory by samjlord on 2009-06-10 01:34:31 as along with 1 group moernerlab
	Photostability and Spectral Properties of Fluorinated Fluoresceins and their Biarsenical Derivatives: A Combined Experimental and Theoretical Study [My Copy] Photochemistry and Photobiology, Vol. 9999, No. 9999. (2009) by Carla C. Spagnuolo, Walter Massad, Sandra Miskoski, Guillermo O. Menendez, Norman A. García, Elizabeth A. Jares-Erijman posted to computation photobleaching photochemistry by samjlord on 2009-05-20 22:56:34 as along with 1 group moernerlab
	1,2,3-Triazoles as Conjugative π-Linkers in Push−Pull Chromophores: Importance of Substituent Positioning on Intramolecular Charge-Transfer [My Copy] Org. Lett. (27 June 2008) by Peter D. Jarowski, Yi-Lin Wu, Bernd W. Schweizer, François Diederich posted to charge-transfer click-chemistry computation fluorophores by samjlord on 2009-04-21 19:06:12 as along with 2 people and 2 groups loison bongo moernerlab Click Chemistry
	Early Events in the Photochemistry of Aryl Azides from Femtosecond UV/Vis Spectroscopy and Quantum Chemical Calculations [My Copy] Journal of the American Chemical Society, Vol. 128, No. 41. (1 October 2006), pp. 13402-13411. by Gotard Burdzinski, John C. Hackett, Jin Wang, Terry L. Gustafson, Christopher M. Hadad, Matthew S. Platz posted to click-chemistry computation photochemistry by samjlord on 2009-04-02 18:11:30 as along with 1 person and 2 groups marissalee moernerlab Click Chemistry
	Accurate Simulation of Optical Properties in Dyes [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, Carlo Adamo posted to computation review by samjlord on 2009-01-07 01:46:33 as along with 2 people and 1 group loison carlosjavierna moernerlab
	Molecular Engineering of Torsional Potentials in Fluorogenic Dyes via Electronic Substituent Effects [My Copy] J. Phys. Chem. A, Vol. 112, No. 40. (9 October 2008), pp. 9692-9701. by Volkan Ediz, Jihoon L. Lee, Bruce A. Armitage, David Yaron posted to computation charge-transfer by samjlord on 2008-11-07 04:56:34 as along with 1 group moernerlab
	Photooxidation of Methylnaphthalenes [My Copy] J. Org. Chem., Vol. 70, No. 1. (7 January 2005), pp. 105-109. by H. H. Wasserman, K. B. Wiberg, D. L. Larsen, J. Parr posted to computation photochemistry by samjlord on 2008-04-08 00:18:08 as along with 1 group moernerlab
	ChemBank: a small-molecule screening and cheminformatics resource database [My Copy] Nucl. Acids Res. (18 October 2007), gkm843. by Kathleen P. Seiler, Gregory A. George, Mary P. Happ, et al.Nicole E. Bodycombe, Hyman A. Carrinski, Stephanie Norton, Steve Brudz, John P. Sullivan, Jeremy Muhlich, Martin Serrano, Paul Ferraiolo, Nicola J. Tolliday, Stuart L. Schreiber, Paul A. Clemons posted to computation by samjlord on 2007-12-12 19:35:24 as along with 1 person and 1 group guhjy moernerlab
	Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings [My Copy] Advanced Drug Delivery Reviews, Vol. 46, No. 1-3. (1 March 2001), pp. 3-26. by Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy, Paul J. Feeney posted to bioconjugation biophysics computation review by samjlord on 2007-11-19 17:21:14 as along with 2 people and 2 groups caporaso LamBras biomedical-nlp moernerlab
	A Theoretical Study of Crystallochromy. Quantum Interference Effects in the Spectra of Perylene Pigments [My Copy] Journal of the American Chemical Society, Vol. 116, No. 21. (1994), pp. 9684-9691. by Peter M. Kazmaier, Roald Hoffmann posted to computation dimers-aggregates by samjlord on 2007-10-24 03:49:26 as
	Toward Quantitative Prediction of Molecular Fluorescence Quantum Efficiency: Role of Duschinsky Rotation [My Copy] J. Am. Chem. Soc. (10 July 2007) by Q. Peng, Y. Yi, Z. Shuai, J. Shao posted to computation photophysics by samjlord on 2007-07-14 05:04:16 as along with 1 person and 1 group pauldobson moernerlab
	Dimer complex UV absorption spectra of some nitrogen heterocycles molecules from atom monopole-dipole interaction model [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 726, No. 1-3. (1 August 2005), pp. 125-133. by Kenfack C. Assongo, B. Kabouchi, M. Nsangou, P. A. Tamanga posted to computation dimers-aggregates by samjlord on 2007-07-10 01:46:15 as along with 1 group moernerlab
	Design of chromophoric molecular assemblies with large second-order optical nonlinearities. A theoretical analysis of the role of intermolecular interactions [My Copy] Journal of the American Chemical Society, Vol. 114, No. 14. (1992), pp. 5842-5849. by Santo Di Bella, Mark A. Ratner, Tobin J. Marks posted to computation dimers-aggregates nlo by samjlord on 2007-07-10 01:30:54 as along with 1 group moernerlab
	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 computation dimers-aggregates by samjlord on 2007-07-10 00:46:51 as along with 1 person and 1 group loison moernerlab
	Experimental and Computational Investigation of Unsymmetrical Cyanine Dyes: Understanding Torsionally Responsive Fluorogenic Dyes [My Copy] J. Am. Chem. Soc. (6 April 2007) by G. L. Silva, V. Ediz, D. Yaron, B. A. Armitage posted to computation fluorophores photophysics dcdhf by samjlord on 2007-04-06 21:52:16 as along with 1 group moernerlab
	Ultralarge Hyperpolarizability Twisted pi-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies [My Copy] J. Am. Chem. Soc. (20 February 2007) by H. Kang, A. Facchetti, H. Jiang, et al.E. Cariati, S. Righetto, R. Ugo, C. Zuccaccia, A. Macchioni, C. L. Stern, Z. Liu, S. T. Ho, E. C. Brown, M. A. Ratner, T. J. Marks posted to computation nlo by samjlord on 2007-03-06 22:41:38 as along with 1 group moernerlab
	Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States [My Copy] J. Phys. Chem. A, Vol. 110, No. 49. (14 December 2006), pp. 13126-13130. by Y. Zhao, D. G. Truhlar posted to photophysics computation by samjlord on 2006-12-07 16:11:39 as along with 1 person and 1 group loison moernerlab
	Dynamics of allosteric transitions in GroEL [My Copy] Proceedings of the National Academy of Sciences USA, Vol. 103 (29 November 2006), pp. 18939-18944. by Changbong Hyeon, George H. Lorimer, D. Thirumalai posted to biophysics computation proteins by samjlord on 2006-12-06 17:28:21 as along with 1 group moernerlab
	Intramolecular Charge-Transfer Mechanism in Quinolidines: The Role of the Amino Twist Angle [My Copy] J. Am. Chem. Soc. (18 November 2006) by C. Hattig, A. Hellweg, A. Kohn posted to computation photophysics printed charge-transfer by samjlord on 2006-11-19 01:35:22 as along with 1 group moernerlab
	The vibrational progressions of the N --> V electronic transition of ethylene: A test case for the computation of Franck-Condon factors of highly flexible photoexcited molecules [My Copy] The Journal of Chemical Physics, Vol. 125, No. 19. (2006) by Raffaele Borrelli, Andrea Peluso posted to computation photophysics charge-transfer by samjlord on 2006-11-17 19:52:43 as along with 1 group moernerlab
	Quantum Chemical Methods for the Investigation of Photoinitiated Processes in Biological Systems: Theory and Applications [My Copy] ChemPhysChem, Vol. 7, No. 11. (2006), pp. 2259-2274. by Andreas Dreuw posted to biophysics computation photophysics review by samjlord on 2006-11-13 19:13:57 as along with 1 group moernerlab
	Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins [My Copy] The Journal of Chemical Physics, Vol. 125, No. 16. (2006) by Denis Jacquemin, Eric A. Perpete, Giovanni Scalmani, et al.Michael J. Frisch, Xavier Assfeld, Ilaria Ciofini, Carlo Adamo posted to computation photophysics by samjlord on 2006-11-06 06:17:03 as along with 1 group moernerlab

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sms	205
fluorophores	189
review	184
bioconjugation	155
photophysics	138
super-resolution	130
photoswitchable	120
biophysics	117
microscopy	114
fun	96
cpjc	86
photochemistry	78
click-chemistry	71
readout	58
fluorogenic	56
gfp	53
fret	51
solar	50
dna	49
optics	48
polymers	46
membrane	43
photobleaching	40
proteins	39
data-analysis	38
theory	37
motors	36
tracking-diffusion	36
charge-transfer	35
dcdhf	35
nlo	34
sers	30
3d	29
nanoparticles	28
fcs	27
computation	25
qd	24
afm	22
history	21
ph	20
blinking	18
dimers-aggregates	18
surface	18
chemistry	17
solvatochromism	17
trapping	17
cell-biology	15
reference	15
microfluidics	13
water	13
biomimetic	12
dual-emission	12
enzymes	12
energy	11
important	11
oxygen-scavenging	10
supported-bilayer	9
atp	8
caged	8
immunological	8
low-temp	8
lithography	7
printed	7
statistical-mechanics	7
how-to-chemistry	6
laser	6
qm	6
synthesis	6
aptamers	5
electrochemistry	5
flim	5
two-photon	5
absorption	4
analytical-chemistry	4
cytoskeleton	4
nsom	4
bioluminescence	3
biomechanics	3
chemiluminescence	3
self-assembly	3
book	2
esipt	2
signaling	2
synapse	2
adaptive-optics	1
azobenzene	1
coherent-control	1
device	1
eds	1
neurons	1
slb	1
spectroscopy	1

samjlord's computation [25 articles] Export

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