1. Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study. Issue 26 (8th August 2020) Authors: Raucci, Umberto; Perrella, Fulvio; Donati, Greta; Zoppi, Maria; Petrone, Alessio; Rega, Nadia Journal: Journal of computational chemistry Issue: Volume 41:Issue 26(2020) Page Start: 2228 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. Issue 20 (5th June 2020) Authors: Raucci, Umberto; Chiariello, Maria Gabriella; Coppola, Federico; Perrella, Fulvio; Savarese, Marika; Ciofini, Ilaria; Rega, Nadia Journal: Journal of computational chemistry Issue: Volume 41:Issue 20(2020) Page Start: 1835 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study. Issue 14 (30th May 2017) Authors: Savarese, Marika; Raucci, Umberto; Fukuda, Ryoichi; Adamo, Carlo; Ehara, Masahiro; Rega, Nadia; Ciofini, Ilaria Journal: Journal of computational chemistry Issue: Volume 38:Issue 14(2017) Page Start: 1084 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Cover Image, Volume 41, Issue 26. Issue 26 (17th August 2020) Authors: Raucci, Umberto; Perrella, Fulvio; Donati, Greta; Zoppi, Maria; Petrone, Alessio; Rega, Nadia Journal: Journal of computational chemistry Issue: Volume 41:Issue 26(2020) Page Start: C2 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4, 4′-dicarboxy-2, 2′-bipyridine)], via ab initio molecular dynamics. Issue 40 (18th August 2021) Authors: Perrella, Fulvio; Petrone, Alessio; Rega, Nadia Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 40(2021) Page Start: 22885 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Excited‐State Proton Transfer and Intramolecular Charge Transfer in 1, 3‐Diketone Molecules. Issue 10 (13th April 2016) Authors: Savarese, Marika; Brémond, Éric; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria Journal: Chemphyschem Issue: Volume 17:Issue 10(2016) Page Start: 1530 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Exploring the Franck–Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways. Issue 23 (11th May 2021) Authors: Coppola, Federico; Cimino, Paola; Raucci, Umberto; Chiariello, Maria Gabriella; Petrone, Alessio; Rega, Nadia Journal: Chemical science Issue: Volume 12:Issue 23(2021) Page Start: 8058 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Multiresolution continuous wavelet transform for studying coupled solute–solvent vibrations via ab initio molecular dynamics. Issue 39 (5th October 2020) Authors: Donati, Greta; Petrone, Alessio; Rega, Nadia Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 39(2020) Page Start: 22645 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics. Issue 5 (17th January 2018) Authors: Donati, Greta; Petrone, Alessio; Caruso, Pasquale; Rega, Nadia Journal: Chemical science Issue: Volume 9:Issue 5(2018) Page Start: 1126 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Turn-on fluorescence detection of protein by molecularly imprinted hydrogels based on supramolecular assembly of peptide multi-functional blocks. Issue 8 (7th February 2018) Authors: Battista, Edmondo; Scognamiglio, Pasqualina L.; Di Luise, Nunzia; Raucci, Umberto; Donati, Greta; Rega, Nadia; Netti, Paolo A.; Causa, Filippo Journal: Journal of materials chemistry Issue: Volume 6:Issue 8(2018) Page Start: 1207 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗