Research Group: Biomolecular Electronic Structure (BES)

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Group by: Date | Item Type
Jump to: 2013 | 2012 | 2011 | 2010 | 2009 | 2008
Number of items: 22.

2013

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

Angeli, C. and Cimiraglia, R. and Dallo, F. and Guareschi, R. and Tenti, L. (2013) Dependence of the population on the temperature in the Boltzmann distribution: a simple relation involving the average energy. Journal of chemical education, 90 (12). 1639 - 1644. ISSN 0021-9584

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

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

2012

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

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

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

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

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

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

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. (2012) Understanding visual absorption from first principles. thesis.

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

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

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

2009

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

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

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

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

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

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

This list was generated on Tue Nov 25 06:14:14 2014 CET.