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Results 1 to 25 of 482

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ReactionKinetics: A Mathematica package with applicationsNAGY, A. L; PAPP, D; TOTH, J et al.Chemical engineering science. 2012, Vol 83, pp 12-23, issn 0009-2509, 12 p.Conference Paper

CheminformaticsWEGNER, Joerg Kurt; STERLING, Aaron; GUHA, Rajarshi et al.Communications of the ACM. 2012, Vol 55, Num 11, pp 65-75, issn 0001-0782, 11 p.Article

Computational chemistry study on the dynamics of lubricant molecules under shear conditionsKAMEI, D; ZHOU, H; SUZUKI, K et al.Tribology international. 2003, Vol 36, Num 4-6, pp 297-303, issn 0301-679X, 7 p.Conference Paper

Consorting with the competitionKNAPMAN, K.Chemtech. 2000, Vol 30, Num 2, pp 47-52, issn 0009-2703Article

(Solid + liquid) equilibria predictions of ionic liquid containing systems using COSMO-RSRAVI VERMA, Nirmal; GOPAL, G; ANANTHARAJ, R et al.Journal of chemical thermodynamics. 2012, Vol 48, pp 246-253, issn 0021-9614, 8 p.Article

Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on EnrichmentGIGANTI, David; GUILLEMAIN, Hélène; SPADONI, Jean-Louis et al.Journal of chemical information and modeling. 2010, Vol 50, Num 6, pp 992-1004, issn 1549-9596, 13 p.Article

Les supercalculateurs décryptent la chimie du vivantCAFFAREL, Michel; SCEMAMA, Anthony.La Recherche (Imprimé). 2012, Num 469, pp 24-25, issn 0029-5671, 2 p., CAH2Article

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search SpaceSPITZER, Gudrun M; HEISS, Mathias; MANGOLD, Martina et al.Journal of chemical information and modeling. 2010, Vol 50, Num 7, pp 1241-1247, issn 1549-9596, 7 p.Article

Lessons Learned from Molecular Scaffold AnalysisYE HU; STUMPFE, Dagmar; BAJORATH, Jürgen et al.Journal of chemical information and modeling. 2011, Vol 51, Num 8, pp 1742-1753, issn 1549-9596, 12 p.Article

Chemoenzymatic Synthesis of the C3―C11-Fragment of BorrelidinTHEURER, Matthias; EL BAZ, Yana; KOSCHORRECK, Katja et al.European journal of organic chemistry (Print). 2011, Num 22, pp 4241-4249, issn 1434-193X, 9 p.Article

Towards multiscale modelling in product engineeringJAWORSKI, Zdzislaw; ZAKRZEWSKA, Barbara.Computers & chemical engineering. 2011, Vol 35, Num 3, pp 434-445, issn 0098-1354, 12 p.Article

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfacesJONES, Glenn; STUDT, Felix; ABILD-PEDERSEN, Frank et al.Chemical engineering science. 2011, Vol 66, Num 24, pp 6318-6323, issn 0009-2509, 6 p.Conference Paper

Do bending and torsional potentials affect the unraveling dynamics of flexible polymer chains in extensional or shear flows?JAIN, Semant; SAHA DALAL, Indranil; ORICHELLA, Nicholas et al.Chemical engineering science. 2009, Vol 64, Num 22, pp 4566-4571, issn 0009-2509, 6 p.Article

Screening of binary alloys for warm temperature capture of elemental mercury using density functional theoryCOULING, David J; NGUYEN, Hoang V; GREEN, William H et al.Chemical engineering science. 2012, Vol 80, pp 128-133, issn 0009-2509, 6 p.Article

Elucidation of structure-reactivity relationships in hindered phenols via quantum chemistry and transition state theoryPFAENDTNER, Jim; BROADBELT, Linda J.Chemical engineering science. 2007, Vol 62, Num 18-20, pp 5232-5239, issn 0009-2509, 8 p.Conference Paper

Insights into the applicability of the R dot approach for reaction mechanism kinetics studiesVIJAY, Periasamy; TADE, Moses O; DATTA, Ravindra et al.Chemical engineering science. 2012, Vol 69, Num 1, pp 616-627, issn 0009-2509, 12 p.Article

1,3-Dipolar Cycloaddition of Nitrile Imines with Cyclic α-β-Unsaturated Ketones: A Regiochemical Route to Ring-Fused PyrazolesZUMBAR CHANDANSHIVE, Jay; FLAVIA BONINI, Bianca; TIZNADO, William et al.European journal of organic chemistry (Print). 2011, Num 25, pp 4806-4813, issn 1434-193X, 8 p.Article

Experimental and Theoretical Study of the Keto―Enol Tautomerization of 3,5-DioxopimelatesERFLE, Silke; REIM, Stefanie; MICHALIK, Dirk et al.European journal of organic chemistry (Print). 2011, Num 23, pp 4367-4372, issn 1434-193X, 6 p.Article

The role of the dominant descriptor in targeted quantitative structure property relationshipsSHACHAM, Mordechai; KAHRS, Olaf; ST. CHOLAKOV, Georgi et al.Chemical engineering science. 2007, Vol 62, Num 22, pp 6222-6233, issn 0009-2509, 12 p.Article

Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy CurvesMALENOV, Dušan P; NINKOVIC, Dragan B; SREDOJEVIC, Dušan N et al.ChemPhysChem (Print). 2014, Vol 15, Num 12, pp 2458-2461, issn 1439-4235, 4 p.Article

On the Structuring of the Computational Chemistry Virtual Organization COMPCHEMLAGANA, Antonio; RIGANELLI, Antonio; GERVASI, Osvaldo et al.Lecture notes in computer science. 2006, pp 665-674, issn 0302-9743, isbn 3-540-34070-X, 10 p.Conference Paper

Ligand-Based Virtual Screening Using Bayesian NetworksABDO, Ammar; BEINING CHEN; MUELLER, Christoph et al.Journal of chemical information and modeling. 2010, Vol 50, Num 6, pp 1012-1020, issn 1549-9596, 9 p.Article

Characterizing chemical bond strengths using generalized compliance constantsBRANDHORST, Kai; GRUNENBERG, Jörg.ChemPhysChem (Print). 2007, Vol 8, Num 8, pp 1151-1156, issn 1439-4235, 6 p.Article

A computer appraisal of BET theory, BET surface area and the calculation of surface excess for gas adsorption on a graphite surfaceDO, D. D; DO, H. D; NICHOLSON, D et al.Chemical engineering science. 2010, Vol 65, Num 10, pp 3331-3340, issn 0009-2509, 10 p.Article

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling ResearchFOURCHES, Denis; MURATOV, Eugene; TROPSHA, Alexander et al.Journal of chemical information and modeling. 2010, Vol 50, Num 7, pp 1189-1204, issn 1549-9596, 16 p.Article

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