On the transferability of fractional contributions to the hydration free energy of amino acids (Englisch)
- Neue Suche nach: Campanera, Josep M.
- Neue Suche nach: Barril, Xavier
- Neue Suche nach: Luque, F. Javier
- Neue Suche nach: Novoa, Juan J.
- Neue Suche nach: Ruiz López, Manuel F.
- Neue Suche nach: Campanera, Josep M.
- Neue Suche nach: Barril, Xavier
- Neue Suche nach: Luque, F. Javier
In:
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
: A Conference Selection from Theoretical Chemistry Accounts
;
Kapitel: 15
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119-132
;
2012
- Aufsatz/Kapitel (Buch) / Elektronische Ressource
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Titel:On the transferability of fractional contributions to the hydration free energy of amino acids
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Weitere Titelangaben:Highlights in Theoretical Chemistry
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Beteiligte:Novoa, Juan J. ( Herausgeber:in ) / Ruiz López, Manuel F. ( Herausgeber:in ) / Campanera, Josep M. ( Autor:in ) / Barril, Xavier ( Autor:in ) / Luque, F. Javier ( Autor:in )
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Erschienen in:8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) : A Conference Selection from Theoretical Chemistry Accounts ; Kapitel: 15 ; 119-132Highlights in Theoretical Chemistry ; 5 ; 119-132
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Verlag:
- Neue Suche nach: Springer Berlin Heidelberg
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Erscheinungsort:Berlin, Heidelberg
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Erscheinungsdatum:02.02.2012
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Format / Umfang:14 pages
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ISBN:
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ISSN:
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DOI:
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Medientyp:Aufsatz/Kapitel (Buch)
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Format:Elektronische Ressource
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Sprache:Englisch
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Schlagwörter:
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Datenquelle:
Inhaltsverzeichnis E-Book
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 1
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Preface to the ESPA-2012 special issueNovoa, Juan J. / Ruiz-López, Manuel F. et al. | 2013
- 2
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The one-electron picture in the Piris natural orbital functional 5 (PNOF5)Piris, Mario / Matxain, Jon M. / Lopez, Xabier / Ugalde, Jesus M. et al. | 2013
- 3
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MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimersVerzeni, R. / Mó, O. / Cimas, A. / Corral, I. / Yáñez, M. et al. | 2013
- 4
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Electronic structure studies of diradicals derived from Closo-CarboranesOliva, Josep M. / Alcoba, Diego R. / Lain, Luis / Torre, Alicia et al. | 2013
- 5
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A theoretical investigation of the CO2-philicity of amides and carbamidesAzofra, Luis Miguel / Altarsha, Muhannad / Ruiz-López, Manuel F. / Ingrosso, Francesca et al. | 2012
- 6
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Br2 dissociation in water clusters: the catalytic role of waterSantoyo-Flores, J. J. / Cedillo, A. / Bernal-Uruchurtu, M. I. et al. | 2012
- 7
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Isodesmic reaction for pKa calculations of common organic moleculesSastre, Sebastián / Casasnovas, Rodrigo / Muñoz, Francisco / Frau, Juan et al. | 2012
- 8
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Cooperativity of hydrogen and halogen bond interactionsGrabowski, Sławomir J. et al. | 2012
- 9
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Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM studyMonge-Palacios, Manuel / Rangel, Cipriano / Espinosa-García, Joaquin / Fu, Hong / Yang, Minghui et al. | 2013
- 10
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Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effectVindel-Zandbergen, Patricia / Falge, Mirjam / Chang, Bo Y. / Engel, Volker / Sola, Ignacio R. et al. | 2012
- 11
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Exohedral interaction in cationic lithium metallofullerenesRobledo, Maitreyi / Martín, Fernando / Alcamí, Manuel / Díaz-Tendero, Sergio et al. | 2012
- 12
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Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligandsEmel’yanova, Nina / Sanina, Nataliya / Krivenko, Alexander / Manzhos, Roman / Bozhenko, Konstantin / Aldoshin, Sergey et al. | 2012
- 13
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Organometallic copper I, II or III species in an intramolecular dechlorination reactionPoater, Albert / Cavallo, Luigi et al. | 2013
- 14
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Alkyl mercury compounds: an assessment of DFT methodsMontero-Campillo, M. Merced / Lamsabhi, Al Mokhtar / Mó, Otilia / Yáñez, Manuel et al. | 2012
- 15
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On the transferability of fractional contributions to the hydration free energy of amino acidsCampanera, Josep M. / Barril, Xavier / Luque, F. Javier et al. | 2012
- 16
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A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 proteinRandino, Carlos / Nadal-Ferret, Marc / Gelabert, Ricard / Moreno, Miquel / Lluch, José M. et al. | 2012
- 17
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Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2Poater, Albert / Cavallo, Luigi et al. | 2013
- 18
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Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced statesCalbo, Joaquín / Aragó, Juan / Ortí, Enrique et al. | 2012
- 19
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Structures and energetics of organosilanes in the gaseous phase: a computational studyFutamura, Ryusuke / Jorge, Miguel / Gomes, José R. B. et al. | 2012
- 20
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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfacesPlata, José J. / Collico, Veronica / Márquez, Antonio M. / Sanz, Javier Fdez et al. | 2012
- 21
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Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier methodHuber, Stefan E. / Hell, Tobias / Probst, Michael / Ostermann, Alexander et al. | 2012
- 22
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First-principles study of structure and stability in Si–C–O-based materialsMorales-García, A. / Marqués, M. / Menéndez, J. M. / Santamaría-Pérez, D. / Baonza, V. G. / Recio, J. M. et al. | 2012
- 23
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Simulating the optical properties of CdSe clusters using the RT-TDDFT approachNadler, Roger / Sanz, Javier Fdez et al. | 2012
- 24
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Low-energy nanoscale clusters of (TiC)nn = 6, 12: a structural and energetic comparison with MgOLamiel-Garcia, Oriol / Bromley, Stefan T. / Illas, Francesc et al. | 2012
- 25
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A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexesVela, Sergi / Deumal, Mercé / Turnbull, Mark M. / Novoa, Juan J. et al. | 2012