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Results: 1412

Esther Córdova-Mateo, Jordi Poater, Bruno Teixeira-Dias, Oscar Bertran, Francesc Estrany, Luis J. del Valle, Miquel Solà, Carlos Alemán
Electroactive polymers for the detection of morphine
J Polym Res, 2014, 21, 565-577
DOI: 10.1007/s10965-014-0565-6

Yang Cao, Yong Liang, Lei Zhang, Sílvia Osuna, Andra-Lisa M. Hoyt, Alejandro L. Briseno, K. N. Houk
Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes
J. Am. Chem. Soc., 2014, 136, 10743-10751
DOI: 10.1021/ja505240e

Matthew F. L. Parker, Sílvia Osuna, Guillaume Bollot, Shivaiah Vaddypally, Michael J. Zdilla, K. N. Houk, Christian E. Schafmeister
Acceleration of an Aromatic Claisen Rearrangement via a Designed Spiroligozyme Catalyst that Mimics the Ketosteroid Isomerase Catalytic Dyad
J. Am. Chem. Soc., 2014, 136, 3817-3827
DOI: 10.1021/ja409214c

Alexandra T. P. Carvalho, Marcel Swart
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters
J. Chem. Inf. Model., 2014, 54, 613-620
DOI: 10.1021/ci400718m

Jerzy Cioslowski, Krzysztof Strasburger, Eduard Matito
Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom
J. Chem. Phys., 2014, 141, 044128
DOI: 10.1063/1.4891301

Lluís Blancafort, Alexander A. Voityuk
Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study
J. Chem. Phys., 2014, 140, 095102
DOI: 10.1063/1.4867118

Eloy Ramos-Cordoba, Pedro Salvador, Mario Piris, Eduard Matito
Two new constraints for the cumulant matrix
J. Chem. Phys., 2014, 141, 234101
DOI: 10.1063/1.4903449

Alexander A. Voityuk
Fragment transition density method to calculate electronic coupling for excitation energy transfer
J. Chem. Phys., 2014, 140, 244117
DOI: 10.1063/1.4884944

Heribert Reis, Josep M. Luis, Marc Garcia-Borràs, Bernard Kirtman
Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials
J. Chem. Theory Comput., 2014, 10, 236-242
DOI: 10.1021/ct400938a

Ferran Feixas, Miquel Solà, Juan M. Barroso, Jesus M. Ugalde, Eduard Matito
New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices
J. Chem. Theory Comput., 2014, 10, 3055-3065
DOI: 10.1021/ct5002736

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