Sfoglia per Rivista THE JOURNAL OF CHEMICAL PHYSICS
The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission
2007-01-01 Baraldi, A.; Vesselli, E.; Bianchettin, L.; Comelli, G.; Lizzit, S.; Petaccia, L.; de Gironcoli, Stefano Maria; Locatelli, A.; Mentes, T. O.; Aballe, L.; Weissenrieder, J.; Andersen, J. N.
A Novel Iterative Strategy for Protein Design
2000-01-01 Rossi, A.; Maritan, A.; Micheletti, C.
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
2015-01-01 Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Guidoni, Leonardo; Sorella, Sandro
Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties
2014-01-01 Luo, Y.; Zen, A.; Sorella, Sandro
Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors
2013-01-01 Nguyen, Nl; de Gironcoli, Stefano Maria; Piccinin, S.
Algorithmic differentiation and the calculation of forces by quantum Monte Carlo
2010-01-01 Sorella, Sandro; Capriotti, L.
Analysis of methane-to-methanol conversion on clean and defective Rh surfaces
2006-01-01 Fratesi, G.; de Gironcoli, Stefano Maria
Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo
2018-01-01 Barborini, Matteo; Sorella, Sandro; Rontani, Massimo; Corni, Stefano
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
2013-01-01 Carnimeo, Ivan; Puzzarini, C; Tasinato, N; Stoppa, P; Charmet, Ap; Biczysko, M; Cappelli, C; Barone, V.
Approximate treatment of semicore states in GW calculations with application to Au clusters
2014-01-01 Xian, J. W.; Baroni, Stefano; Umari, P.
Assessing the accuracy of the Jastrow antisymmetrized geminal power in the H 4 model system
2019-01-01 Genovese, C.; Meninno, A.; Sorella, S.
Calculating the free energy of transfer of small solutes into a model lipid membrane: comparison between Metadynamics and Umbrella Sampling
2015-01-01 Bochicchio, Davide; Panizon, Emanuele; Ferrando, Riccardo; Monticelli, Luca; Rossi, Giulia
Canonical sampling through velocity rescaling
2007-01-01 Bussi, G.; Donadio, D.; Parrinello, M.
The CECAM electronic structure library and the modular software development paradigm
2020-01-01 Oliveira, M. J. T.; Papior, N.; Pouillon, Y.; Blum, V.; Artacho, E.; Caliste, D.; Corsetti, F.; De Gironcoli, S.; Elena, A. M.; Garcia, A.; Garcia-Suarez, V. M.; Genovese, L.; Huhn, W. P.; Huhs, G.; Kokott, S.; Kucukbenli, E.; Larsen, A. H.; Lazzaro, A.; Lebedeva, I. V.; Li, Y.; Lopez-Duran, D.; Lopez-Tarifa, P.; Luders, M.; Marques, M. A. L.; Minar, J.; Mohr, S.; Mostofi, A. A.; O'Cais, A.; Payne, M. C.; Ruh, T.; Smith, D. G. A.; Soler, J. M.; Strubbe, D. A.; Tancogne-Dejean, N.; Tildesley, D.; Torrent, M.; Yu, V. W. -Z.
Characteristic features of the Shannon information entropy of dipolar Bose-Einstein condensates
2017-01-01 Sriraman, Thangarasu; Chakrabarti, Barnali; Trombettoni, Andrea; Muruganandam, Paulsamy
CO adsorbed on Cu(001): A comparison between local density approximation and Perdew, Burke, and Ernezerhof generalized gradient approximation
2001-01-01 Favot, F; Dal Corso, Andrea; Baldereschi, A.
Compact atomic descriptors enable accurate predictions via linear models
2021-01-01 Zeni, C.; Rossi, K.; Glielmo, A.; De Gironcoli, S.
Compactness, aggregation, and prionlike behavior of protein: A lattice model study
2000-01-01 G., Giugliarelli; Micheletti, Cristian; J. R., Banavar; A., Maritan
A comparative study of existing and new design techniques for protein models
1999-01-01 Micheletti, C.; Maritan, A.; Banavar, J. R.
Computational spectroscopy of helium-solvated molecules: Effective inertia, from small He clusters toward the nanodroplet regime
2005-01-01 Paolini, S.; Fantoni, S.; Moroni, S.; Baroni, S.
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