Sfoglia per Autore
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods
2018-01-01 Dovesi, R.; Kirtman, B.; Maschio, L.; Maul, J.; Pascale, F.; Rérat, M.
Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy
2018-01-01 Zhang, Wei; Maul, Jefferson; Vulpe, Diana; Moghadam, Peyman Z.; Fairen-Jimenez, David; Mittleman, Daniel M.; Zeitler, J. Axel; Erba, Alessandro*; Ruggiero, Michael T.
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite
2018-01-01 Maul, Jefferson; Dos Santos, Iêda Maria Garcia; Sambrano, Julio Ricardo; Casassa, Silvia; Erba, Alessandro
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Elucidating the structure and dynamics of CO ad-layers on MgO surfaces
2019-01-01 Maul J.; Spoto G.; Mino L.; Erba A.
Pressure-driven mechanical anisotropy and destabilization in zeolitic imidazolate frameworks
2019-01-01 Maul J.; Ryder M.R.; Ruggiero M.T.; Erba A.
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Thermoelasticity in organic semiconductors determined with terahertz spectroscopy and quantum quasi-harmonic simulations
2020-01-01 Banks, Peter A.; Maul, Jefferson; Mancini, Mark T.; Whalley, Adam C.; Erba, Alessandro; Ruggiero, Michael T.
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