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Results: 1090

FernandoR. Pinacho Crisóstomo, Agustí Lledó, SiddharthaR. Shenoy, Tetsuo Iwasawa, Julius Rebek
Recognition and Organocatalysis with a Synthetic Cavitand Receptor
J. Am. Chem. Soc., 2009, 131, 7402-7410
DOI: 10.1021/ja900766b

Peter Seidler, Eduard Matito, Ove Christiansen
Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model
J. Chem. Phys., 2009, 131, 034115
DOI: 10.1063/1.3158946

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new all-round density functional based on spin states and S[sub N]2 barriers
J. Chem. Phys., 2009, 131, 094103
DOI: 10.1063/1.3213193

Eduard Matito, Daniele Toffoli, Ove Christiansen
A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids
J. Chem. Phys., 2009, 130, 134104
DOI: 10.1063/1.3092921

I. Mayer, P. Salvador
Effective atomic orbitals for fuzzy atoms
J. Chem. Phys., 2009, 130, 234106
DOI: 10.1063/1.3153482

David Asturiol, Miquel Duran, Pedro Salvador
Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases
J. Chem. Theory Comput., 2009, 5, 2574-2581
DOI: 10.1021/ct900056u

Frank Wallrapp, Alexander A. Voityuk, Victor Guallar
Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study
J. Chem. Theory Comput., 2009, 5, 3312-3320
DOI: 10.1021/ct900377j

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals
J. Comp. Meth. Sci. Engin., 2009, 9, 69-77
DOI: 10.3233/JCM-2009-0230

Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine
J. Comput. Chem., 2009, 30, 275-284
DOI: 10.1002/jcc.21041

J. Oscar C. Jiménez-halla, Eduard Matito, Lluís Blancafort, Juvencio Robles, Miquel Solà
Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts
J. Comput. Chem., 2009, 30, 2764-2776
DOI: 10.1002/jcc.21291

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