tovrstra's library 320 articles Export

	Left-right correlation energy [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 99, No. 5. (2001), pp. 403-412. by Nicholas C. Handy, Aron J. Cohen posted to functional exhange dft by tovrstra on 2009-10-18 06:00:32 as
	Free energy simulations: Use of reverse cumulative averaging to determine the equilibrated region and the time required for convergence [My Copy] The Journal of Chemical Physics, Vol. 120, No. 6. (2004), pp. 2618-2628. by Wei Yang, Ryan B. Putzer, Martin Karplus posted to moleculardynamics inference by tovrstra on 2009-10-01 11:55:42 as
	The structure of liquid methanol revisited: a neutron diffraction experiment at -80 °C and +25 °C [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 96, No. 8. (1999), pp. 1159-1168. by T. Yamaguchi, K. Hidaka, A. K. Soper posted to rdf methanol experiment by tovrstra on 2009-09-30 15:43:00 as
	Constant temperature simulations using the Langevin equation with velocity Verlet integration [My Copy] Chemical Physics, Vol. 236, No. 1-3. (15 September 1998), pp. 243-252. by M. Paterlini, D. Ferguson posted to sampling protein moleculardynamics modeling langevin by tovrstra on 2009-09-17 09:42:26 as
	Prediction of the Conditions for Breathing of Metal Organic Framework Materials Using a Combination of X-ray Powder Diffraction, Microcalorimetry, and Molecular Simulation [My Copy] Journal of the American Chemical Society, Vol. 130, No. 38. (24 September 2008), pp. 12808-12814. by Philip L. Llewellyn, Guillaume Maurin, Thomas Devic, et al.Sandra Loera-Serna, Nilton Rosenbach, Christian Serre, Sandrine Bourrelly, Patricia Horcajada, Yaroslav Filinchuk, Gérard Férey posted to mof modeling mil-53 by tovrstra on 2009-09-15 14:22:32 as along with 1 person jeroenvandermynsbrugge
	QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach [My Copy] Computer Physics Communications, Vol. 167, No. 2. (15 April 2005), pp. 103-128. by J. Vandevondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter posted to moleculardynamics modeling abinitio by tovrstra on 2009-09-15 13:33:57 as
	Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method [My Copy] The Journal of Chemical Physics, Vol. 131, No. 1. (2009), 014106. by Valéry Weber, Marcella Iannuzzi, Samuele Giani, Jürg Hutter, Reinout Declerck, Michel Waroquier posted to nmr modeling erp abinitio by tovrstra on 2009-09-15 13:21:36 as
	Replica-exchange molecular dynamics method for protein folding [My Copy] Chemical Physics Letters, Vol. 314, No. 1-2. (26 November 1999), pp. 141-151. by Y. Sugita, Y. Okamoto posted to sampling protein moleculardynamics by tovrstra on 2009-09-15 08:08:07 as along with 8 people and 1 group chemrahul82 Diego_Prada oteri Sylvain_Prigent andreasauerwein dgront allmensch rulix Structural Biology Group TorVergata
	Ab Initio Study of Hydrogen Adsorption in MOF-5 [My Copy] Journal of the American Chemical Society, Vol. 131, No. 11. (25 March 2009), pp. 4143-4150. by Kaido Sillar, Alexander Hofmann, Joachim Sauer posted to mof modeling by tovrstra on 2009-09-11 17:19:18 as along with 2 people jeroenvandermynsbrugge shanghui
	Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials [My Copy] Industrial & Engineering Chemistry Research, Vol. 48, No. 5. (4 March 2009), pp. 2355-2371. by Seda Keskin, Jinchen Liu, Rees B. Rankin, J. Karl Johnson, David S. Sholl posted to mof modeling by tovrstra on 2009-09-11 16:22:52 as
	MIL-96, a Porous Aluminum Trimesate 3D Structure Constructed from a Hexagonal Network of 18-Membered Rings and μ3-Oxo-Centered Trinuclear Units [My Copy] Journal of the American Chemical Society, Vol. 128, No. 31. (1 August 2006), pp. 10223-10230. by Thierry Loiseau, Ludovic Lecroq, Christophe Volkringer, et al.Jerome Marrot, Gerard Ferey, Mohamed Haouas, Francis Taulelle, Sandrine Bourrelly, Philip L. Llewellyn, Michel Latroche posted to synthesis mof mil-96 by tovrstra on 2009-09-04 11:18:10 as
	Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities [My Copy] The Journal of Chemical Physics, Vol. 131, No. 4. (2009), 044101. by Hans S. Smalo, Per Olof Aa Strand, Lasse Jensen posted to chargetransfer eem electronegativity hardness parameterization polarizable sqe by tovrstra on 2009-07-25 09:01:17 as
	A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules [My Copy] Phys. Chem. Chem. Phys., Vol. 11, No. 29. (2009), pp. 6082-6089. by Yongzhong Ouyang, Fei Ye, Yizeng Liang posted to chargetransfer eem electronegativity esp hardness parameterization polarizable by tovrstra on 2009-07-25 08:36:49 as along with 1 person flbarroso
	On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review [My Copy] Journal of Computational Chemistry, Vol. 29, No. 2. (14 June 2008), pp. 157-166. by Markus Christen, Wilfred F. van Gunsteren posted to moleculardynamics review by tovrstra on 2009-07-15 07:24:55 as along with 5 people BragilMassoud dgront rabio somak dmobley
	General definition of ring puckering coordinates [My Copy] Journal of the American Chemical Society, Vol. 97, No. 6. (1 March 1975), pp. 1354-1358. by D. Cremer, J. A. Pople posted to forcefields modeling vibrational by tovrstra on 2009-06-29 15:06:00 as
	Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis [My Copy] Topics in Catalysis, Vol. 52, No. 9. (August 2009), pp. 1261-1271. by Toon Verstraelen, Bartłomiej M. Szyja, David Lesthaeghe, et al.Reinout Declerck, Veronique Van Speybroeck, Michel Waroquier, Antonius P. J. Jansen, Alexander Aerts, Lana R. A. Follens, Johan A. Martens, Christine E. A. Kirschhock, Rutger A. van Santen posted to modeling synthesis zeoliteguest zeolites by tovrstra on 2009-06-25 11:41:45 as
	From atoms and bonds to three-dimensional atomic coordinates: automatic model builders [My Copy] Chemical Reviews, Vol. 93, No. 7. (1 November 1993), pp. 2567-2581. by Jens Sadowski, Johann Gasteiger posted to forcefields modeling moleculardynamics by tovrstra on 2009-06-24 10:57:05 as
	Molecular Mechanics and Modeling: Overview [My Copy] Chemical Reviews, Vol. 93, No. 7. (1 November 1993), pp. 2337-2337. by Ernest R. Davidson posted to forcefields modeling moleculardynamics by tovrstra on 2009-06-24 10:53:59 as
	APT a next generation QM-based reactive force field model [My Copy] Molecular Physics, Vol. 105, No. 2. (2007), pp. 301-324. by A. K. Rappe, L. M. Bormann-Rochotte, D. C. Wiser, et al.J. R. Hart, M. A. Pietsch, C. J. Casewit, W. M. Skiff posted to esp forcefields modeling moleculardynamics parameterization qmmm transitionstate valence-bond by tovrstra on 2009-06-23 16:18:08 as along with 2 people daevans middledomain
	Properties and 3D Structure of Liquid Water: A Perspective from a High-Rank Multipolar Electrostatic Potential [My Copy] J. Chem. Theory Comput. (12 January 2008) by S. Y. Liem, P. L. A. Popelier posted to no-tag by tovrstra on 2009-06-19 08:37:34 as along with 1 person middledomain
	The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa [My Copy] Chemical Physics, Vol. 258, No. 2-3. (15 August 2000), pp. 121-137. by A. Soper posted to experiment rdf water by tovrstra on 2009-06-17 15:29:04 as along with 1 person and 1 group sobolevnrm baker-group
	Similarities between principal components of protein dynamics and random diffusion [My Copy] Physical Review E, Vol. 62, No. 6. (1 December 2000), 8438. by Berk Hess posted to forcefields moleculardynamics by tovrstra on 2009-06-15 08:01:33 as along with 1 person onufriev
	Convergence of sampling in protein simulations [My Copy] Physical Review E, Vol. 65, No. 3. (1 March 2002), 031910. by Berk Hess posted to forcefields moleculardynamics by tovrstra on 2009-06-15 08:01:16 as along with 5 people and 1 group anuragsethi klexa oteri onufriev softsimu Structural Biology Group TorVergata
	Bonded-atom fragments for describing molecular charge densities [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 44, No. 2. (1 June 1977), pp. 129-138. by F. L. Hirshfeld posted to partitioning by tovrstra on 2009-06-04 16:43:08 as
	Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases. [My Copy] The Journal of biological chemistry, Vol. 269, No. 42. (21 October 1994), pp. 26344-26348. by Z. Chen, Y. Li, E. Chen, et al.D. L. Hall, P. L. Darke, C. Culberson, J. A. Shafer, L. C. Kuo posted to pdb by tovrstra on 2009-05-24 16:49:34 as along with 1 person lalgarve
	Atom sizes and bond lengths in molecules and crystals [My Copy] Journal of the American Chemical Society, Vol. 113, No. 9. (1 April 1991), pp. 3226-3229. by Michael O'Keefe, N. E. Brese posted to forcefields longrange parameterization by tovrstra on 2009-05-15 16:22:11 as
	Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method [My Copy] The Journal of Chemical Physics, Vol. 121, No. 14. (2004), pp. 6667-6679. by Bijoy K. Dey, Marek R. Janicki, Paul W. Ayers posted to abinitio transitionstate by tovrstra on 2009-05-12 17:39:10 as
	Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions [My Copy] Journal of Mathematical Chemistry, Vol. 41, No. 1. (January 2007), pp. 1-25. by Bijoy Dey, Stuart Bothwell, Paul Ayers posted to abinitio transitionstate by tovrstra on 2009-05-12 17:37:55 as
	Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system [My Copy] Journal of Mathematical Chemistry, Vol. 45, No. 4. (1 April 2009), pp. 981-1003. by Bijoy Dey, Paul Ayers posted to abinitio transitionstate by tovrstra on 2009-05-12 17:37:09 as
	Extracting effective normal modes from equilibrium dynamics at finite temperature [My Copy] The Journal of Chemical Physics, Vol. 125, No. 14. (2006), 144106. by M. Martinez, M. P. Gaigeot, D. Borgis, R. Vuilleumier posted to spectroscopy vibrational by tovrstra on 2009-05-04 14:29:24 as along with 1 person loison
	TEM Observation of Aggregation Steps in Room-Temperature Silicalite-1 Zeolite Formation [My Copy] The Journal of Physical Chemistry C, Vol. 111, No. 39. (1 October 2007), pp. 14283-14285. by Duoduo Liang, Lana R. Follens, Alexander Aerts, Johan A. Martens, Gustaaf Van Tendeloo, Christine E. Kirschhock posted to mesoporous synthesis zeolites by tovrstra on 2009-04-29 17:17:20 as
	Quantitative Three-Dimensional Modeling of Zeotile Through Discrete Electron Tomography [My Copy] Journal of the American Chemical Society, Vol. 131, No. 13. (8 April 2009), pp. 4769-4773. by Sara Bals, Joost K. Batenburg, Duoduo Liang, et al.Oleg Lebedev, Gustaaf Van Tendeloo, Alexander Aerts, Johan A. Martens, Christine E. Kirschhock posted to mesoporous synthesis templates zeolites by tovrstra on 2009-04-29 17:13:58 as
	Characterization of nanoparticles in diluted clear solutions for Silicalite-1 zeolite synthesis using liquid 29Si NMR, SAXS and DLS [My Copy] Phys. Chem. Chem. Phys., Vol. 10, No. 36. (2008), pp. 5574-5583. by L. R. A. Follens, A. Aerts, M. Haouas, et al.T. P. Caremans, B. Loppinet, B. Goderis, J. Vermant, F. Taulelle, J. A. Martens, C. E. A. Kirschhock posted to clearsolution synthesis templates zeolites by tovrstra on 2009-04-28 11:01:17 as
	Charge sensitivity analysis of the interaction of pyrrole with basic FAU-type zeolites using the electronegativity equalization method [My Copy] Microporous Materials, Vol. 12, No. 1-3. (November 1997), pp. 1-11. by R. Heidler, G. Janssens, W. Mortier, R. Schoonheydt posted to eem electronegativity zeolites by tovrstra on 2009-04-22 14:01:55 as
	Comparison of Cluster and Infinite Crystal Calculations on Zeolites with the Electronegativity Equalization Method (EEM) [My Copy] The Journal of Physical Chemistry, Vol. 99, No. 10. (1 March 1995), pp. 3251-3258. by Geert O. Janssens, Bart G. Baekelandt, Helge Toufar, Wilfried J. Mortier, Robert A. Schoonheydt posted to eem electronegativity hardness longrange zeolites by tovrstra on 2009-04-22 13:40:22 as
	Graph drawing by force-directed placement [My Copy] Software: Practice and Experience, Vol. 21, No. 11. (1991), pp. 1129-1164. by Thomas M. J. Fruchterman, Edward M. Reingold posted to forcefields graph by tovrstra on 2009-04-15 15:42:56 as along with 7 people and 1 group RaphaelWimmer nolodie davidecellai ganden eyliu ianturton codex Network Analysis of Genes Regulated in Renal Diseases
	An algorithm for drawing general undirected graphs [My Copy] Inf. Process. Lett., Vol. 31, No. 1. (April 1989), pp. 7-15. by T. Kamada, S. Kawai posted to forcefields graph by tovrstra on 2009-04-15 15:42:33 as along with 7 people and 1 group ddahlem almadana GaoXinhe nkorf cmmorel deactivated ganden Semantic-Social-Networks
	Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon [My Copy] The Journal of Chemical Physics, Vol. 98, No. 2. (1993), pp. 1358-1371. by David E. Woon, Thom H. Dunning posted to abinitio basisset by tovrstra on 2009-04-15 15:13:37 as along with 1 person and 1 group mkowa Femtochemistry_LMU
	Note on an Approximation Treatment for Many-Electron Systems [My Copy] Physical Review, Vol. 46, No. 7. (1 October 1934), pp. 618-622. by Chr Møller, M. S. Plesset posted to abinitio posthf by tovrstra on 2009-04-15 15:07:43 as along with 2 people and 1 group Lombardo_7 arlam Chang group
	MP2 energy evaluation by direct methods [My Copy] Chemical Physics Letters, Vol. 153, No. 6. (30 December 1988), pp. 503-506. by M. Headgordon, J. Pople, M. Frisch posted to abinitio posthf by tovrstra on 2009-04-15 15:03:50 as
	Special Issue on Polarization [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 6. (1 November 2007), pp. 1877-1877. by William L. Jorgensen posted to forcefields polarizable by tovrstra on 2009-04-15 14:28:22 as
	Development of a Polarizable Intermolecular Potential Function (PIPF) for Liquid Amides and Alkanes [My Copy] J. Chem. Theory Comput., Vol. 3, No. 6. (13 November 2007), pp. 1878-1889. by W. Xie, J. Pu, A. D. Mackerell, J. Gao posted to forcefields parameterization polarizable by tovrstra on 2009-04-15 14:13:27 as along with 2 people loison middledomain
	Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude Model [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 6. (1 November 2007), pp. 1927-1946. by Victor M. Anisimov, Igor V. Vorobyov, Benoit Roux, Alexander D. Mackerell posted to forcefields parameterization polarizable by tovrstra on 2009-04-15 14:12:56 as
	Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy [My Copy] J. Chem. Theory Comput. (27 October 2007) by N. Gresh, G. A. Cisneros, T. A. Darden, J. P. Piquemal posted to forcefields polarizable by tovrstra on 2009-04-15 14:01:46 as along with 2 people oteri daevans
	Polarizable Force Fields: History, Test Cases, and Prospects [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 6. (1 November 2007), pp. 2034-2045. by Arieh Warshel, Mitsunori Kato, Andrei V. Pisliakov posted to forcefields polarizable by tovrstra on 2009-04-15 13:36:08 as along with 4 people and 1 group edws flbarroso sobolevnrm middledomain baker-group
	Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Moller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 41. (1 January 1996), pp. 16502-16513. by Anthony P. Scott, Leo Radom posted to abinitio spectroscopy by tovrstra on 2009-03-27 15:47:54 as along with 2 people ucbcjbm kimikazu
	The C++ Programming Language (3rd Edition) [My Copy] (20 June 1997) by Bjarne Stroustrup posted to software by tovrstra on 2009-03-26 16:05:41 as along with 4 people and 1 group nilou camster s043221 bringert dbk-lab
	Ordered Mesoporous Molecular-Sieves Synthesized by a Liquid-Crystal Template Mechanism [My Copy] Nature, Vol. 359, No. 6397. (22 October 1992), pp. 710-712. by C. T. Kresge, M. E. Leonowicz, W. J. Roth, J. C. Vartuli, J. S. Beck posted to mesoporous synthesis zeolites by tovrstra on 2009-03-26 13:29:15 as
	A new family of mesoporous molecular sieves prepared with liquid crystal templates [My Copy] Journal of the American Chemical Society, Vol. 114, No. 27. (1 December 1992), pp. 10834-10843. by J. S. Beck, J. C. Vartuli, W. J. Roth, et al.M. E. Leonowicz, C. T. Kresge, K. D. Schmitt, C. T. W. Chu, D. H. Olson, E. W. Sheppard posted to mesoporous synthesis zeolites by tovrstra on 2009-03-26 13:24:44 as along with 1 person dablasco
	Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models† [My Copy] The Journal of Physical Chemistry A, Vol. 105, No. 12. (1 March 2001), pp. 2842-2850. by Jorge Morales, Todd J. Martinez posted to chargetransfer polarizable qmmm by tovrstra on 2009-03-25 13:48:21 as

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forcefields	147
zeolites	98
parameterization	68
polarizable	55
synthesis	42
moleculardynamics	33
chargetransfer	32
electronegativity	29
silica	26
hardness	25
modeling	25
abinitio	24
eem	21
longrange	20
templates	20
parametercorrelations	16
vibrational	15
zeoliteguest	15
spectroscopy	13
experiment	12
dft	9
mesoporous	9
nanoslabs	9
water	8
review	7
transitionstate	7
dispersion	6
clearsolution	5
esp	5
hydrocarbons	5
montecarlo	5
regularization	5
class2	4
gcv	4
hirshfeld	4
mof	4
partitioning	4
reactivity	4
software	4
ionshell	3
posthf	3
protein	3
rdf	3
rulebased	3
unitedatom	3
alpo	2
catalysis	2
epr	2
fukui	2
geneticalgorithm	2
graph	2
hydrothermal	2
population	2
qmmm	2
sampling	2
basisset	1
bondincrements	1
densityfitting	1
erp	1
exhange	1
functional	1
inference	1
langevin	1
methanol	1
mil-53	1
mil-96	1
nmr	1
opensource	1
pdb	1
pka	1
pseudopotentials	1
sqe	1
thiol	1
valence-bond	1

tovrstra's library 320 articles Export

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