Artigos com autorizações de acesso público - Daniel Roca-SanjuánSaiba mais
Não disponíveis em nenhum local: 25
Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry
D Roca‐Sanjuán, F Aquilante, R Lindh
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 585-603, 2012
Autorizações: Swedish Research Council
Solid state luminescence enhancement in π-conjugated materials: unraveling the mechanism beyond the framework of AIE/AIEE
J Shi, LE Aguilar Suarez, SJ Yoon, S Varghese, C Serpa, SY Park, L Luer, ...
The Journal of Physical Chemistry C 121 (41), 23166-23183, 2017
Autorizações: European Commission, Government of Spain
Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study
SF Chen, I Navizet, D Roca-Sanjuan, R Lindh, YJ Liu, N Ferre
Journal of Chemical Theory and Computation 8 (8), 2796-2807, 2012
Autorizações: Swedish Research Council
Ab initio determination of the ionization potentials of water clusters (H2O) n (n= 2− 6)
J Segarra-Martí, M Merchán, D Roca-Sanjuán
The Journal of Chemical Physics 136 (24), 2012
Autorizações: Government of Spain
Ultrafast twisting of the indoline donor unit utilized in solar cell dyes: experimental and theoretical studies
AM El-Zohry, D Roca-Sanjuan, B Zietz
The Journal of Physical Chemistry C 119 (5), 2249-2259, 2015
Autorizações: Government of Spain
Substitution of the laser borane anti-B 18 H 22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides
MGS Londesborough, J Dolanský, T Jelínek, JD Kennedy, I Císařová, ...
Dalton Transactions 47 (5), 1709-1725, 2018
Autorizações: Government of Spain
Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization
M Marazzi, M Wibowo, H Gattuso, E Dumont, D Roca-Sanjuán, A Monari
Physical Chemistry Chemical Physics 18 (11), 7829-7836, 2016
Autorizações: European Commission, Government of Spain
Can the closed-shell DFT methods describe the thermolysis of 1, 2-dioxetanone?
L Yue, D Roca-Sanjuán, R Lindh, N Ferré, YJ Liu
Journal of Chemical Theory and Computation 8 (11), 4359-4363, 2012
Autorizações: Swedish Research Council
Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer
A Frances-Monerris, J Segarra-Marti, M Merchan, D Roca-Sanjuan
Theoretical Chemistry Accounts 135, 1-15, 2016
Autorizações: Government of Spain
Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy …
A Francés-Monerris, J Segarra-Martí, M Merchán, D Roca-Sanjuán
The Journal of Chemical Physics 143 (21), 2015
Autorizações: Government of Spain
Mechanism of the OH radical addition to adenine from quantum-chemistry determinations of reaction paths and spectroscopic tracking of the intermediates
A Francés-Monerris, M Merchán, D Roca-Sanjuán
The Journal of Organic Chemistry 82 (1), 276-288, 2017
Autorizações: Government of Spain
On the photophysics and photochemistry of the water dimer
J Segarra-Marti, D Roca-Sanjuan, M Merchan, R Lindh
The Journal of Chemical Physics 137 (24), 2012
Autorizações: Swedish Research Council
Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles
LA Estrada, A Francés-Monerris, I Schapiro, M Olivucci, D Roca-Sanjuán
Physical Chemistry Chemical Physics 18 (48), 32786-32795, 2016
Autorizações: US National Science Foundation, Government of Spain, Government of Italy …
A surface hopping algorithm for nonadiabatic minimum energy path calculations
I Schapiro, D Roca‐Sanjuán, R Lindh, M Olivucci
Journal of Computational Chemistry 36 (5), 312-320, 2015
Autorizações: Swedish Research Council, Government of Spain, Human Frontier Science Program
Regioselectivity of the OH radical addition to uracil in nucleic acids. A theoretical approach based on QM/MM simulations
J Aranda, A Frances-Monerris, I Tunon, D Roca-Sanjuan
Journal of Chemical Theory and Computation 13 (10), 5089-5096, 2017
Autorizações: Government of Spain
Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study
A Frances-Monerris, I Fdez. Galván, R Lindh, D Roca-Sanjuan
Theoretical Chemistry Accounts 136, 1-8, 2017
Autorizações: Swedish Research Council, Government of Spain
A combined experimental and theoretical approach to the photogeneration of 5, 6-dihydropyrimidin-5-yl radicals in nonaqueous media
I Aparici-Espert, A Frances-Monerris, GM Rodriguez-Muniz, ...
The Journal of Organic Chemistry 81 (10), 4031-4038, 2016
Autorizações: Government of Spain
A theoretical analysis of the structure and properties of B 26 H 30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters
J Macháček, A Francés-Monerris, N Karmodak, D Roca-Sanjuán, ...
Physical Chemistry Chemical Physics 21 (24), 12916-12923, 2019
Autorizações: Council of Scientific and Industrial Research, India, Department of Science …
Quantum chemistry of the excited state: recent trends in methods developments and applications
M Navarrete-Miguel, J Segarra-Martí, A Francés-Monerris, A Giussani, ...
Autorizações: European Commission, Government of Spain
On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution
A Borrego-Sánchez, A Giussani, M Rubio, D Roca-Sanjuán
Physical Chemistry Chemical Physics 22 (47), 27617-27625, 2020
Autorizações: Government of Spain
As informações de publicação e financiamento são determinadas automaticamente por um programa informático.