Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R, Köster, Andreas M
Published in Molecules (Basel, Switzerland) (26.04.2019)
Published in Molecules (Basel, Switzerland) (26.04.2019)
Get full text
Journal Article
QM/MM calculations with deMon2k
Salahub, Dennis R, Noskov, Sergei Yu, Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M, Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien
Published in Molecules (16.03.2015)
Published in Molecules (16.03.2015)
Get full text
Journal Article
Book Review
The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations
Alvarez-Ibarra, Aurelio, Parise, Angela, Hasnaoui, Karim, de la Lande, Aurélien
Published in Physical chemistry chemical physics : PCCP (15.04.2020)
Published in Physical chemistry chemical physics : PCCP (15.04.2020)
Get full text
Journal Article
Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics
Parise, Angela, Alvarez-Ibarra, Aurelio, Wu, Xiaojing, Zhao, Xiaodong, Pilmé, Julien, de la Lande, Aurélien
Published in The journal of physical chemistry letters (15.02.2018)
Published in The journal of physical chemistry letters (15.02.2018)
Get full text
Journal Article
Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches
Omar, Karwan A., Korsaye, Feven A., Tandiana, Rika, Tolu, Damien, Deviers, Jean, Wu, Xiaojing, Parise, Angela, Alvarez-Ibarra, Aurelio, Moncada, Felix, Pedroza-Montero, Jesus Nain, Mejía-Rodriguez, Daniel, Van-Oanh, Nguyen-Thi, Cailliez, Fabien, Clavaguéra, Carine, Hasnaoui, Karim, de la Lande, Aurélien
Published in The European physical journal. ST, Special topics (01.09.2023)
Published in The European physical journal. ST, Special topics (01.09.2023)
Get full text
Journal Article
Auxiliary Density Functional Theory: From Molecules to Nanostructures
Calaminici, Patrizia, Alvarez-Ibarra, Aurelio, Cruz-Olvera, Domingo, Domı́nguez-Soria, Victor-Daniel, Flores-Moreno, Roberto, Gamboa, Gabriel U., Geudtner, Gerald, Goursot, Annick, Mejı́a-Rodrı́guez, Daniel, Salahub, Dennis R., Zuniga-Gutierrez, Bernardo, Köster, Andreas M.
Published in Handbook of Computational Chemistry
Published in Handbook of Computational Chemistry
Get full text
Book Chapter