Ivan Carnimeo

Toward anharmonic computations of vibrational spectra for large molecular systems

Vincenzo Barone, Małgorzata Biczysko, Julien Bloino et al. · International Journal of Quantum Chemistry · 2011 · 135 citations

Engineering, Harmonic Treatment, Subtle Interplay +16

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Fabio Trani, Giovanni Scalmani, Guishan Zheng et al. · Journal of Chemical Theory and Computation · 2011 · 134 citations

New Formulation, Engineering, Localized Excited State +17

<scp>Quantum ESPRESSO</scp>: One Further Step toward the Exascale

Ivan Carnimeo, Fabio Affinito, Stefano Baroni et al. · Journal of Chemical Theory and Computation · 2023 · 80 citations · Full text

Engineering, Computational Chemistry, Main Codes +17

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

Ivan Carnimeo, Cristina Puzzarini, Nicola Tasinato et al. · The Journal of Chemical Physics · 2013 · 79 citations · Full text

Engineering, Organic Chemistry, Computational Chemistry +16

Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

Małgorzata Biczysko, Julien Bloino, Ivan Carnimeo et al. · Journal of Molecular Structure · 2011 · 52 citations

Vibronic Interaction, Engineering, Perturbative Vibrational Approaches +13