goncalojustino's library 56 articles Export

	How to write consistently boring scientific literature [My Copy] Oikos, Vol. 116, No. 5. (May 2007), pp. 723-727. by Kaj Sand-Jensen posted to write to scientific literature how consistently boring by goncalojustino on 2009-12-10 11:56:23 as along with 257 people and 17 groups jrfine421 wkretzsch mzygmunt pajoma ddimitriu mlj pcornill zio_tom78 tramullas alun willwade rabio librarymistress jcb1973 hideojoho mykanth123 HCCSProgram jimburton yeminjiao JillianHowlett orrajabi marcela janneb clementinecornu isp Nezha jchiovaro michaelfieseler nathancooper amjedbj fredericraymond Geknitics debeerjonathan nuin thorium ELMlab pirapira arghavani qili joawe96 lperg paulymer dgront coherent ZhangXiatian richardmcgee andre7520 derchao mittinatten iskanbasal JoseBrox jstenman zhangrenxia janderz8 ulmer azwinkau sdaehne fjanoos eudominguezmartin jaspervoskuilen gvdh kimbatchelor welliegirl DavidG67 nellapower jimo75 sachingarg claudiushauptmann jmzhuo Horduna toszko chriswillmott mthomure Thaverkamp ibre sfalsharif lafuente Sergey_gerbek Torsten_Holmer aaltenburger tminze mmborges Dannycoutinho soniapereira Anita13 simonhearne rudalert ulrichs duel_jetty nmsx TVB timsenior livingthingdan alhoori poojamaj letillett christianholz amynmoore pvdg leonardo cgravlee bhengeveld ansobol jrw proportional wendygarnica jsatkosk eumelus pdpcosta AnthonySoprano wasteland93 buchgeher lmichan NIlz sxs732 artaban421 kieranhood rabit pauljhurtado SantoshKalwar aldra zchen75 nbawia Zephyrus jgebbie lanmuzi amadeusstevenson akuhn metatheory Fneesen hkimura beete CamilleH luciensamary jcreed R_C_Cordeiro thenose cyounkin robertlischke bspackman lyss sebpaquet c_hughes klauso kaiserm tomhebbron tarokiritani nGrenier girabbit jaia CulCog alexander_bauer Gaetan cjhall mdwelsh231 sniklas polivares MurphysLab ckai1 tux2000 petko_bogdanov carelcad Tomste yangjustinc thegoose michaelbanks mrt2k9 marekrud ibuch pawelsobko klexa tunheim Elley AJCann amoreno operon barry jod999 guhjy pick600 leliavski ombamawu mjoach Publicase Thermaneutist gwallau tnhh signori birte bertelsen mmuecke Mohan-S Dori2008 konstantinos charoy flips arsyed sjefarrar rohanlowe syah jjray zzh1986 brownstudy abellogin fungal sgeuter jkglenn psique anphony ajaymalik jjrohal markusd conradlee mschmer gkoenig natstreet cisevol silberbauer ArtemPankin druvus allysonlister dullhunk VGreiff dbk ultrascichick ahaeusler rickl brian toomash orca Borelli cmunson lfriedl sterovetta maike echinotrix awooga scpeters jford pratap williamdwalker sjones pseudopharm cjeans sensesublime TaqSys soumitri GeeSharpMinor tumo rebeccamancy ascharle suizan kaniko erklaerbaer boosda hejibo randomname Journal picks Wikipedia Social Web UWA Science Communication Med Anthro @ UF Scholarly Communication McCammon BergmanLab Khavkin's lab kdl Neuroscience STS ColDyn feminist_technoscience OrganizationResearch Enactment Academic Writing, Literacies and Discourse
	Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations [My Copy] Chemical Reviews, Vol. 99, No. 11. (1 November 1999), pp. 3247-3276. by Pavel Hobza, Jiri Sponer posted to density_functionals by goncalojustino on 2009-07-30 23:12:43 as
	Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes† [My Copy] Chemical Reviews, Vol. 105, No. 6. (1 June 2005), pp. 2279-2328. by Sason Shaik, Devesh Kumar, Samuel P. de Visser, Ahmet Altun, Walter Thiel posted to density_functionals by goncalojustino on 2009-07-30 23:12:33 as
	Modeling the Kinetics of Bimolecular Reactions [My Copy] Chemical Reviews, Vol. 106, No. 11. (1 November 2006), pp. 4518-4584. by Antonio Fernandez-Ramos, James A. Miller, Stephen J. Klippenstein, Donald G. Truhlar posted to density_functionals by goncalojustino on 2009-07-30 23:11:55 as
	Nucleophilic Substitution Reaction of Alkyl Halides: A Case Study on Density Functional Theory (DFT) Based Local Reactivity Descriptors [My Copy] The Journal of Physical Chemistry A, Vol. 107, No. 3. (1 January 2003), pp. 397-404. by Ram K. Roy posted to no-tag by goncalojustino on 2009-07-30 16:33:03 as
	Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4314-4322. by Paula Jaramillo, Patricia Pérez, Patricio Fuentealba, Sylvio Canuto, Kaline Coutinho posted to no-tag by goncalojustino on 2009-06-08 16:35:09 as along with 1 person flbarroso
	Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules: Use of the EFP Model [My Copy] The Journal of Physical Chemistry A, Vol. 105, No. 49. (1 December 2001), pp. 11102-11109. by Bennasser Safi, Robert Balawender, Paul Geerlings posted to no-tag by goncalojustino on 2009-06-08 16:34:55 as
	On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling” [My Copy] Accounts of Chemical Research, Vol. 42, No. 4. (21 April 2009), pp. 489-492. by Andreas Klamt, Benedetta Mennucci, Jacopo Tomasi, et al.Vincenzo Barone, Carles Curutchet, Modesto Orozco, F. Javier Luque posted to no-tag by goncalojustino on 2009-06-04 21:55:03 as along with 2 people Gershom sschurer
	Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory [My Copy] The Journal of Physical Chemistry B, Vol. 0, No. 0. (0000) by Samuel J. Arey, Philippe C. Aeberhard, I-Chun Lin, Ursula Rothlisberger posted to no-tag by goncalojustino on 2009-06-04 21:55:00 as along with 1 person and 1 group whitead Jiang Research Group
	Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 4. (27 April 2009), pp. 956-962. by Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann posted to no-tag by goncalojustino on 2009-06-04 21:54:56 as
	Heteroaromatic Rings of the Future [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 9. (14 May 2009), pp. 2952-2963. by William R. Pitt, David M. Parry, Benjamin G. Perry, Colin R. Groom posted to no-tag by goncalojustino on 2009-06-04 21:54:35 as along with 6 people and 1 group ihaque wozzza alfons jerome ubcg08l higueruelo Cross Research Group
	Hydrogen Bonding, Electrostatic Potential, and Molecular Design [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 5. (22 May 2009), pp. 1234-1244. by Peter W. Kenny posted to no-tag by goncalojustino on 2009-06-04 21:54:32 as
	Explicitly Representing the Solvation Shell in Continuum Solvent Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Eirik F. da Silva, Hallvard F. Svendsen, Kenneth M. Merz posted to no-tag by goncalojustino on 2009-06-04 21:54:17 as along with 2 people and 1 group carlosjavierna sobolevnrm baker-group
	[duplicate] Intramolecular and Intermolecular Hydrogen Bond Formation by Some Ortho-Substituted Phenols: Some Surprising Results from an Experimental and Theoretical Investigation [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 22. (4 June 2009), pp. 6275-6288. by Grzegorz Litwinienko, Gino A. Dilabio, Peter Mulder, Hans-Gert Korth, K. U. Ingold posted to no-tag by goncalojustino on 2009-06-04 21:54:09 as
	Intramolecular and Intermolecular Hydrogen Bond Formation by Some Ortho-Substituted Phenols: Some Surprising Results from an Experimental and Theoretical Investigation [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 22. (4 June 2009), pp. 6275-6288. by Grzegorz Litwinienko, Gino A. Dilabio, Peter Mulder, Hans-Gert Korth, K. U. Ingold posted to no-tag by goncalojustino on 2009-06-04 21:53:50 as
	Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 11. (5 June 2009), pp. 4017-4023. by Rupal Jain, Thomas Bally, Paul R. Rablen posted to no-tag by goncalojustino on 2009-06-04 21:53:46 as
	Interpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane Complex [My Copy] The Journal of Physical Chemistry B, Vol. 112, No. 47. (27 November 2008), pp. 15094-15102. by Jindřich Fanfrlík, Jiří Brynda, Jan Řezáč, Pavel Hobza, Martin Lepšík posted to no-tag by goncalojustino on 2009-06-03 21:10:43 as
	Demonstration of the Metabolic Pathway Responsible for Nevirapine-Induced Skin Rash [My Copy] Chemical Research in Toxicology, Vol. 21, No. 9. (15 September 2008), pp. 1862-1870. by Jie Chen, Baskar M. Mannargudi, Ling Xu, Jack Uetrecht posted to no-tag by goncalojustino on 2009-05-29 15:57:20 as
	Antioxidant Activity of a Catechol Derived from Abietic Acid [My Copy] Journal of Agricultural and Food Chemistry, Vol. 54, No. 2. (1 January 2006), pp. 342-348. by Goncalo C. Justino, Catarina F. Correia, Lurdes Mira, et al. Borges, Martinho, Ana M. Silva, Celia Santos, Barbara Gigante posted to no-tag by goncalojustino on 2009-05-28 23:05:36 as
	Spectral and Acid−Base Features of 3,7-Dihydroxy-2,8-diphenyl-4H,6H-pyrano[3,2-g]chromene-4,6-dione (Diflavonol)A Potential Probe for Monitoring the Properties of Liquid Phases [My Copy] The Journal of Organic Chemistry, Vol. 68, No. 15. (1 July 2003), pp. 5860-5869. by A. D. Roshal, V. I. Moroz, V. G. Pivovarenko, A. Wroblewska, J. Blażejowski posted to important by goncalojustino on 2009-05-28 23:04:14 as
	Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 7. (14 July 2009), pp. 1749-1760. by Jan Řezáč, Jindřich Fanfrlík, Dennis Salahub, Pavel Hobza posted to important by goncalojustino on 2009-05-27 19:38:51 as along with 2 people zfekete carlosjavierna
	The solvent effect on the electronegativity and hardness of bonded atoms [My Copy] Chemical Physics Letters, Vol. 262, No. 3-4. (15 November 1996), pp. 449-454. by J. Lipinski posted to no-tag by goncalojustino on 2009-05-19 16:26:01 as
	Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 3. (10 March 2009), pp. 540-554. by Vincenzo Barone, Julien Bloino, Malgorzata Biczysko, Fabrizio Santoro posted to conceptual dft spectra by goncalojustino on 2009-02-27 11:35:38 as
	Modeling Free Energies of Solvation in Olive Oil [My Copy] Molecular Pharmaceutics, Vol. 5, No. 6. (1 December 2008), pp. 1064-1079. by Adam C. Chamberlin, David G. Levitt, Christopher J. Cramer, Donald G. Truhlar posted to implementation sm8 solubility by goncalojustino on 2009-02-19 10:06:37 as along with 1 person ucbcjbm
	Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 7. (1 July 2008), pp. 1065-1072. by Tim Fievez, Nick Sablon, Frank De Proft, Paul W. Ayers, Paul Geerlings posted to dft operational by goncalojustino on 2009-02-05 21:13:08 as
	Simple Density Functional Approach to Polarizability, Hardness, and Covalent Radius of Atomic Systems [My Copy] The Journal of Physical Chemistry, Vol. 98, No. 37. (1994), pp. 9197-9201. by Tapan K. Ghanty, Swapan K. Ghosh posted to dft operational by goncalojustino on 2009-02-05 21:13:06 as
	A relationship between the static dipole polarizability, the global softness, and the fukui function [My Copy] Journal of the American Chemical Society, Vol. 112, No. 4. (1 February 1990), pp. 1490-1492. by Alberto Vela, Jose L. Gazquez posted to dft operational by goncalojustino on 2009-02-05 21:13:04 as
	Reactivity Indices in Density Functional Theory: A New Evaluation of the Condensed Fukui Function by Numerical Integration [My Copy] The Journal of Physical Chemistry A, Vol. 102, No. 20. (1 May 1998), pp. 3607-3613. by F. Gilardoni, J. Weber, H. Chermette, T. R. Ward posted to dft operational by goncalojustino on 2009-02-05 21:12:58 as
	A Density Functional Approach to Hardness, Polarizability, and Valency of Molecules in Chemical Reactions [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 30. (1 January 1996), pp. 12295-12298. by Tapan K. Ghanty, Swapan K. Ghosh posted to dft operational by goncalojustino on 2009-02-05 21:12:58 as
	Update 1 of: Electrophilicity Index [My Copy] Chemical Reviews, Vol. 107, No. 9. (2007), pp. PR46-PR74. by Pratim K. Chattaraj, Debesh R. Roy posted to dft operational by goncalojustino on 2009-02-05 21:12:57 as
	Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds [My Copy] The Journal of Physical Chemistry A, Vol. 102, No. 21. (1 May 1998), pp. 3746-3755. by R. K. Roy, S. Krishnamurti, P. Geerlings, S. Pal posted to dft operational by goncalojustino on 2009-02-05 21:12:52 as
	Activation Energies and Softness Additivity [My Copy] The Journal of Physical Chemistry A, Vol. 101, No. 48. (1 November 1997), pp. 8967-8969. by Jose L. Gazquez posted to dft operational by goncalojustino on 2009-02-05 21:12:20 as
	Proton Affinity and Protonation Sites of Aniline. Energetic Behavior and Density Functional Reactivity Indices [My Copy] The Journal of Physical Chemistry A, Vol. 104, No. 17. (1 May 2000), pp. 4017-4021. by Nino Russo, Marirosa Toscano, Andre Grand, Tzonka Mineva posted to dft operational by goncalojustino on 2009-02-05 21:12:18 as
	On Atomic and Orbital Electronegativities and Hardnesses [My Copy] Journal of the American Chemical Society, Vol. 117, No. 11. (1 March 1995), pp. 3179-3188. by Guang-Hua Liu, Robert G. Parr posted to dft operational by goncalojustino on 2009-02-05 21:11:51 as
	Adsorption of Small Molecules in Zeolites: A Local Hard−Soft Acid−Base Approach [My Copy] The Journal of Physical Chemistry B, Vol. 107, No. 33. (2003), pp. 8574-8577. by Ramesh C. Deka, D. Ajitha, Kimihiko Hirao posted to dft operational by goncalojustino on 2009-02-05 21:11:49 as
	Bond Energies and Hardness Differences [My Copy] The Journal of Physical Chemistry A, Vol. 101, No. 49. (1 December 1997), pp. 9464-9469. by Jose L. Gazquez posted to dft operational by goncalojustino on 2009-02-05 21:11:48 as
	The Hard and Soft Acids and Bases Principle: An Atoms in Molecules Viewpoint [My Copy] The Journal of Physical Chemistry, Vol. 98, No. 17. (1 April 1994), pp. 4591-4593. by Jose L. Gazquez, Francisco Mendez posted to dft operational by goncalojustino on 2009-02-05 21:11:45 as
	An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function [My Copy] The Journal of Physical Chemistry A, Vol. 109, No. 6. (1 February 2005), pp. 1146-1151. by Libero J. Bartolotti, Paul W. Ayers posted to dft operational by goncalojustino on 2009-02-05 21:11:44 as
	Activation hardness: new index for describing the orientation of electrophilic aromatic substitution [My Copy] Journal of the American Chemical Society, Vol. 112, No. 15. (1 July 1990), pp. 5720-5724. by Zhongxiang Zhou, Robert G. Parr posted to dft operational by goncalojustino on 2009-02-05 21:11:42 as
	Conceptual and Computational DFT in the Study of Aromaticity [My Copy] Chemical Reviews, Vol. 101, No. 5. (1 May 2001), pp. 1451-1464. by Frank De Proft, Paul Geerlings posted to density_functionals dft operational by goncalojustino on 2009-02-05 21:11:40 as
	Chemical Hardness in Density Functional Theory [My Copy] The Journal of Physical Chemistry, Vol. 99, No. 23. (1 June 1995), pp. 9337-9339. by Guy Makov posted to dft operational by goncalojustino on 2009-02-05 21:10:59 as
	Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 2. (1 March 2007), pp. 375-389. by James S. Anderson, Junia Melin, Paul W. Ayers posted to dft operational by goncalojustino on 2009-02-05 21:10:42 as
	Philicity: A Unified Treatment of Chemical Reactivity and Selectivity [My Copy] The Journal of Physical Chemistry A, Vol. 107, No. 25. (1 June 2003), pp. 4973-4975. by Pratim K. Chattaraj, Buddhadev Maiti, Utpal Sarkar posted to dft operational by goncalojustino on 2009-02-05 21:10:15 as
	Do Fukui Function Maxima Relate to Sites of Metabolism? A Critical Case Study [My Copy] Journal of Chemical Information and Modeling, Vol. 45, No. 2. (1 March 2005), pp. 273-282. by Michael E. Beck posted to dft operational by goncalojustino on 2009-02-05 21:10:09 as
	Is the Fukui Function a Right Descriptor of Hard−Hard Interactions? [My Copy] The Journal of Physical Chemistry A, Vol. 108, No. 13. (1 April 2004), pp. 2487-2491. by Junia Melin, Felipe Aparicio, Venkatesan Subramanian, Marcelo Galvan, Pratim K. Chattaraj posted to dft operational by goncalojustino on 2009-02-05 21:10:07 as
	Hardness Profile: A Critical Study [My Copy] The Journal of Physical Chemistry A, Vol. 105, No. 14. (1 April 2001), pp. 3578-3582. by Asit K. Chandra, Tadafumi Uchimaru posted to dft operational by goncalojustino on 2009-02-05 21:09:15 as
	Hardness functional [My Copy] The Journal of Physical Chemistry, Vol. 97, No. 16. (1 April 1993), pp. 3939-3940. by Robert G. Parr, Jose L. Gazquez posted to dft operational by goncalojustino on 2009-02-05 21:09:14 as
	Visualization of Regional Properties of Hardness and Softness in Molecules [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 37, No. 2. (1 March 1997), pp. 316-319. by Horst Bogel, Sven Hansen, Ulf Laube posted to dft operational by goncalojustino on 2009-02-05 21:09:14 as
	Orbital Interactions and Chemical Hardness [My Copy] The Journal of Physical Chemistry, Vol. 98, No. 5. (1 February 1994), pp. 1436-1441. by Hiroshi Fujimoto, Shinichi Satoh posted to dft operational by goncalojustino on 2009-02-05 21:09:12 as
	Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited [My Copy] Journal of the American Chemical Society, Vol. 122, No. 9. (1 March 2000), pp. 2010-2018. by Paul W. Ayers, Robert G. Parr posted to dft operational by goncalojustino on 2009-02-05 21:08:54 as

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