MOLCAS 7: the next generation F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ... Journal of computational chemistry 31 (1), 224-247, 2010 | 1725 | 2010 |
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1461 | 2016 |
Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 342 | 2020 |
Fdez F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Galván, I, 506-541, 0 | 245 | |
Chemiluminescence of 1, 2-dioxetane. Reaction mechanism uncovered L De Vico, YJ Liu, JW Krogh, R Lindh The Journal of Physical Chemistry A 111 (32), 8013-8019, 2007 | 139 | 2007 |
Theoretical study of the chemiluminescent decomposition of dioxetanone F Liu, Y Liu, L De Vico, R Lindh Journal of the American Chemical Society 131 (17), 6181-6188, 2009 | 111 | 2009 |
New general tools for constrained geometry optimizations L De Vico, M Olivucci, R Lindh Journal of Chemical Theory and Computation 1 (5), 1029-1037, 2005 | 110 | 2005 |
A Fast Photoswitch for Minimally Perturbed Peptides: Investigation of the trans → cis Photoisomerization of N-Methylthioacetamide J Helbing, H Bregy, J Bredenbeck, R Pfister, P Hamm, R Huber, ... Journal of the American Chemical Society 126 (28), 8823-8834, 2004 | 96 | 2004 |
Reaction path analysis of the “tunable” photoisomerization selectivity of free and locked retinal chromophores L De Vico, CS Page, M Garavelli, F Bernardi, R Basosi, M Olivucci Journal of the American Chemical Society 124 (15), 4124-4134, 2002 | 81 | 2002 |
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 69 | 2023 |
Ab initio investigation on the chemical origin of the firefly bioluminescence YJ Liu, L De Vico, R Lindh Journal of Photochemistry and Photobiology A: Chemistry 194 (2-3), 261-267, 2008 | 68 | 2008 |
Effects of buffer composition and dilution on nanowire field-effect biosensors N Lloret, RS Frederiksen, TC Møller, NI Rieben, S Upadhyay, L De Vico, ... Nanotechnology 24 (3), 035501, 2012 | 67 | 2012 |
Fdez. Galván, I.; Ferré, N.; Frutos, LM; Gagliardi, L F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Molcas 8, 506-541, 2016 | 64 | 2016 |
A theoretical study of singlet low-energy excited states of the benzene dimer T Rocha-Rinza, L De Vico, V Veryazov, BO Roos Chemical physics letters 426 (4-6), 268-272, 2006 | 57 | 2006 |
A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation F Liu, Y Liu, L De Vico, R Lindh Chemical Physics Letters 484 (1-3), 69-75, 2009 | 56 | 2009 |
Quantifying signal changes in nano-wire based biosensors L De Vico, MH Sørensen, L Iversen, DM Rogers, BS Sørensen, ... Nanoscale 3 (2), 706-717, 2011 | 45 | 2011 |
a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement L Pedraza-González, L De Vico, MC Marı́n, F Fanelli, M Olivucci Journal of chemical theory and computation 15 (5), 3134-3152, 2019 | 43 | 2019 |
Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory PB Coto, A Sinicropi, L De Vico, N Ferre, M Olivucci Molecular Physics 104 (5-7), 983-991, 2006 | 42 | 2006 |
Predicting and rationalizing the effect of surface charge distribution and orientation on nano-wire based FET bio-sensors L De Vico, L Iversen, MH Sørensen, M Brandbyge, J Nygård, KL Martinez, ... Nanoscale 3 (9), 3635-3640, 2011 | 39 | 2011 |
Multireference excitation energies for bacteriochlorophylls a within light harvesting system 2 A Anda, T Hansen, L De Vico Journal of Chemical Theory and Computation 12 (3), 1305-1313, 2016 | 36 | 2016 |