Author Publications

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Jump to: 2013 | 2012 | 2011 | 2010 | 2009 | 2008
Number of items: 21.

2013

Daday, C. and Konig, C. and Valsson, O. and Neugebauer, J. and Filippi, C. (2013) Sate-specific embedding potentials for excitation-energy calculations. Journal of chemical theory and computation, 9 (5). 2355 - 2367. ISSN 1549-9618

Fracchia, F. and Filippi, C. and Amovilli, C. (2013) Barrier heights in quantum Monte Carlo with linear-scaling generalized-valence-bond wave functions. Journal of chemical theory and computation, 9 (8). 3453 - 3462. ISSN 1549-9618

Guareschi, R. and Filippi, C. (2013) Ground- and excited-state geometry optimization of small organic molecules with quantum Monte Carlo. Journal of chemical theory and computation, 9 (12). 5513 - 5525. ISSN 1549-9618

Saccani, S. and Filippi, C. and Moroni, S. (2013) Minimum energy pathways via quantum Monte Carlo. Journal of chemical physics, 138 (8). 084109 - . ISSN 0021-9606

Valsson, O. and Campomanes, P. and Tavernelli, I. and Rothlisberger, U. and Filippi, C. (2013) Rhodopsin absorption from first principles: Bypassing common pitfalls. Journal of chemical theory and computation, 9 (5). 2441 - 2454. ISSN 1549-9618

2012

Daday, C. and Smart, S. and Booth, G.H. and Alavi, A. and Filippi, C. (2012) Full Configuration Interaction excitations of ethene and butadiene: Resolution of an ancient question. Journal of chemical theory and computation, 8 . 4441 - 4451. ISSN 1549-9618

Filippi, C. and Buda, F. and Guidoni, L. and Sinicropi, A. (2012) Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches. Journal of chemical theory and computation, 8 (1). 112 - 124. ISSN 1549-9618

Floris, F. and Filippi, C. and Amovilli, C. (2012) A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium. Journal of chemical physics, 137 (7). 075102-1 - 075102-12. ISSN 0021-9606

Fracchia, F. and Filippi, C. and Amovilli, C. (2012) Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach. Journal of chemical theory and computation, 8 (6). 1943 - 1951. ISSN 1549-9618

Valsson, O. and Angeli, C. and Filippi, C. (2012) Excitation energies of retinal chromophores: Critical role of the structural model. Physical chemistry chemical physics (electronic), 14 . 11015 - 11020. ISSN 1463-9076

Valsson, O. and Filippi, C. (2012) Gas-Phase Retinal Spectroscopy: Temperature Effects Are But a Mirage. Journal of physical chemistry letters, 3 (7). 908 - 912. ISSN 1948-7185

Valsson, Omar and Angeli, Celestino and Filippi, Claudia (2012) Excitation energies of retinal chromophores: Critical role of the structural model. Physical chemistry chemical physics, 14 . 11015 - 11020. ISSN 1463-9076

2011

Send, Robert and Valsson, Omar and Filippi, Claudia (2011) Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods. Journal of Chemical Theory and Computation, 7 (2). pp. 444-455. ISSN 1549-9618

2010

Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia (2010) Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited. Journal of Chemical Physics, 132 (15). p. 154113. ISSN 0021-9606

Valsson, Omar and Filippi, Claudia (2010) Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory. Journal of Chemical Theory and Computation, 6 (4). pp. 1275-1292. ISSN 1549-9618

2009

Amovilli, Claudio and Filippi, Claudia and Floris, Franca Maria (2009) Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory. Journal of Chemical Physics, 129 (24). p. 244106. ISSN 0021-9606

Filippi, Claudia and Zaccheddu, Maurizio and Buda, Francesco (2009) Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods? Journal of Chemical Theory and Computation, 5 (8). pp. 2074-2087. ISSN 1549-9618

2008

Burkatzki, M. and Filippi, Claudia and Dolg, M. (2008) Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations. Journal of Chemical Physics, 129 (16). p. 164115. ISSN 0021-9606

Lawson, John W. and Bauschlicher Jr., Charles W. and Toulouse, Julien and Filippi, Claudia and Umrigar, C.J. (2008) Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes. Chemical Physics Letters, 466 (4-6). pp. 170-175. ISSN 0009-2614

Santra, Biswajit and Michaelides, Angelos and Fuchs, Martin and Tkatchenko, Alexandre and Filippi, Claudia and Scheffler, Matthias (2008) On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. Journal of Chemical Physics, 129 (19). p. 194111. ISSN 0021-9606

Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E. (2008) Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry. Journal of Chemical Physics, 129 (12). p. 124108. ISSN 0021-9606

This list was generated on Wed Oct 1 05:34:37 2014 CEST.