Sfoglia per SSD
A quantum approximate method for the calculation of thermal reaction rate constants
2016 C.D. Aieta, M. Ceotto
A quantum approximate method for the calculation of thermal reaction rate constants
2016 C.D. Aieta, M. Ceotto
Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers
2022 A. Nandi, R. Conte, C. Qu, P.L. Houston, Q. Yu, J.M. Bowman
Quantum dynamical investigation of the isotope effect in H-2formation on graphite at cold collision energies
2016 M. Pasquini, M. Bonfanti, R. Martinazzo
Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling
2015 M. Bonfanti, B. Jackson, K.H. Hughes, I. Burghardt, R. Martinazzo
Quantum dynamics of hydrogen atoms on graphene. II. Sticking
2015 M. Bonfanti, B. Jackson, K.H. Hughes, I. Burghardt, R. Martinazzo
Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical Interstellar cloud conditions
2009 S. Casolo, R. Martinazzo,M. Bonfanti, G. F. Tantardini
Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction
2012 H. Tamura, R. Martinazzo, M. Ruckenbauer, I. Burghardt
Quantum Dynamics with Electronic Friction
2022 R. Martinazzo, I. Burghardt
Quantum effects in an exoergic, barrierless reaction at high collision energies
2005 R. Martinazzo, G. F. Tantardini
Quantum instanton approximation for thermal rate constants of chemical reactions
2003 W.H. Miller, Y. Zhao, M. Ceotto, S. Yang
A quantum journey into uncharted waters
2022 R. Conte
A quantum mechanical insight into S(N)2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl-center dot center dot center dot CH3Cl pre-reaction complex with the VENUS suite of codes
2018 X. Ma, G. Di Liberto, R. Conte, W.L. Hase, M. Ceotto
Quantum Mechanical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems
2019 M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, A. Jaime Suarez
Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster
2020 G. Macetti, A. Genoni
Quantum mechanics/extremely localized molecular orbital embedding technique: Theoretical foundations and further validation
2021 G. Macetti, A. Genoni
Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules
2019 G. Macetti, A. Genoni
A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral
2017 C. Aieta, M. Ceotto
Quantum nuclear densities from semiclassical on-the-fly molecular dynamics
2021 C. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto
Quantum nuclear densities from semiclassical on-the-fly molecular dynamics
2021 C. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto
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