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Results 1 to 25 of 11985

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(Sub-)femtosecond control of molecular reactions via tailoring the electric field of lightKLING, Matthias F; VON DEN HOFF, Philipp; ZNAKOVSKAYA, Irina et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 24, pp 9448-9467, issn 1463-9076, 20 p.Article

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processesYEPES, Diana; DONOSO-TAUDA, Oscar; PEREZ, Patricia et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 19, pp 7311-7320, issn 1463-9076, 10 p.Article

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

Analytical study of non Gaussian fluctuations in a stochastic scheme of autocatalytic reactionsCIANCI, C; DI PATTI, F; FANELLI, D et al.The European physical journal. Special topics. 2012, Vol 212, pp 5-22, issn 1951-6355, 18 p.Article

3D superposition of chemical fragments for N-membered rings: application to conformational analysisKESSLER, Mathieu; PEREZ, José.Journal of chemometrics. 2011, Vol 25, Num 1-2, pp 1-9, issn 0886-9383, 9 p.Article

A new third-order calibration method with application for analysis of four-way data arraysFU, Hai-Yan; WU, Hai-Long; YU, Yong-Jie et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 408-429, issn 0886-9383, 22 p.Article

A quantum chemical and chemometric study of sesquiterpene lactones with cytotoxicity against tumor cellsARANTES, Francisco F. P; BARBOSA, Luiz C. A; MALTHA, Célia R. A et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 401-407, issn 0886-9383, 7 p.Article

Computational Insight into Small Molecule Inhibition of CyclophilinsSAMBASIVARAO, Somisetti V; ACEVEDO, Orlando.Journal of chemical information and modeling. 2011, Vol 51, Num 2, pp 475-482, issn 1549-9596, 8 p.Article

Construction of stable multivariate calibration models using unsupervised segmented principal component regressionHEMMATEENEJAD, Bahram; KARIMI, Sadegh.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 139-150, issn 0886-9383, 12 p.Article

Cross fitted partial least squares (CF-PLS): an alternative algorithm for a more reliable PLSCLOAREC, Olivier.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 208-215, issn 0886-9383, 8 p.Article

Extraction of Discontinuous Structure—Activity Relationships from Compound Data Sets through Particle Swarm OptimizationNAMASIVAYAM, Vigneshwaran; IYER, Preeti; BAJORATH, Jürgen et al.Journal of chemical information and modeling. 2011, Vol 51, Num 7, pp 1545-1551, issn 1549-9596, 7 p.Article

Kohonen classification applying 'missing variables' criterion to evaluate the p-boronophenylalanine human-body-concentration decreasing profile of boron neutron capture therapy patientsMAGAILANES, Jorge; GARCIA-REIRIZ, Alejandro; LIBERMAN, Sara et al.Journal of chemometrics. 2011, Vol 25, Num 5-6, pp 340-348, issn 0886-9383, 9 p.Article

OnPLS-a novel multiblock method for the modelling of predictive and orthogonal variationLÖFSTEDT, Tommy; TRYGG, Johan.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 441-455, issn 0886-9383, 15 p.Article

Sum of ranking differences for method discrimination and its validation: comparison of ranks with random numbersHEBERGER, Károly; KOLLAR-HUNEK, Klára.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 151-158, issn 0886-9383, 8 p.Article

Three-way analysis of a designed compost experiment using near-infrared spectroscopy and laboratory measurementsLILLHONGA, Tom; GELADI, Paul.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 193-200, issn 0886-9383, 8 p.Article

Relativistic Hamiltonians for Chemistry: A PrimerSAUE, Trond.ChemPhysChem (Print). 2011, Vol 12, Num 17, pp 3077-3094, issn 1439-4235, 18 p.Article

Calibration transfer of near-IR partial least squares property models of fuels using virtual standardsCOOPER, John B; LARKIN, Christopher M; ABDELKADER, Mohamed F et al.Journal of chemometrics. 2011, Vol 25, Num 9-10, pp 496-505, issn 0886-9383, 10 p.Article

One stop shopping: feature selection, classification and prediction in a single stepLAVINE, Barry K; NUGURU, Kadambari; MIRJANKAR, Nikhil et al.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 116-129, issn 0886-9383, 14 p.Conference Paper

Computational performance and cross-validation error precision of five PLS algorithms using designed and real data setsMARTINS, João Paulo A; TEOFILO, Reinaldo F; FERREIRA, Márcia M. C et al.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 320-332, issn 0886-9383, 13 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

Comparison of multivariate methods for quantitative determination with transmission Raman spectroscopy in pharmaceutical formulationsFRANSSON, Magnus; JOHANSSON, Jonas; SPAREN, Anders et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 674-680, issn 0886-9383, 7 p.Article

Gaussian mixture models for the classification of high-dimensional vibrational spectroscopy dataJACQUES, Julien; BOUVEYRON, Charles; GIRARD, Stéphane et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 719-727, issn 0886-9383, 9 p.Article

Interaction study with rats given two flame retardants: polybrominated diphenyl ethers (Bromkal 70-5 DE) and chlorinated paraffins (Cereclor 70L)LUNDSTEDT-ENKEL, Katrin; KARLSSON, Daniel; DARNERUD, Per Ola et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 710-718, issn 0886-9383, 9 p.Article

Is your QSAR/QSPR descriptor real or trash?KIRAIJ, Rudolf; FERREIRA, Márcia M. C.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 681-693, issn 0886-9383, 13 p.Article

Prediction of Partial Molar Volumes of Amino Acids and Small Peptides: Counting Atoms versus Topological IndicesSIRIMULLA, Suman; LERMA, Maricarmen; HERNDON, William C et al.Journal of chemical information and modeling. 2010, Vol 50, Num 1, pp 194-204, issn 1549-9596, 11 p.Article

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