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The Journal of Chemical Physics|April 24, 2023
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamicsNicolás Foglia, Bernardo De Souza, Dimitrios Maganas, et al.The Journal of Physical Chemistry. B|March 20, 2019
Proton Translocation via Tautomerization of Asn298 During the S2-S3 State Transition in the Oxygen-Evolving Complex of Photosystem IIMaria Chrysina, Juliana Cecília de Mendonça Silva, Georgia Zahariou, et al.The Journal of Physical Chemistry. A|August 17, 2011
Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methodsJens Antony, Stefan Grimme, Dimitrios G Liakos, et al.Chemical Science|October 27, 2021
Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplexAhmet Altun, Miquel Garcia-Ratés, Frank Neese, et al.Journal of the American Chemical Society|February 20, 2004
Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio studyMaurice van Gastel, Wolfgang Lubitz, Günter Lassmann, et al.Physical Chemistry Chemical Physics : PCCP|June 1, 2022
Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies?Giovanna Bruno, Bernardo de Souza, Frank Neese, et al.The Journal of Physical Chemistry. A|June 17, 2024
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-CouplingsTiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank NeeseJournal of Chemical Theory and Computation|February 6, 2019
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to DynamicsBernardo de Souza, Giliandro Farias, Frank Neese, et al.The Journal of Chemical Physics|April 11, 2025
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction referenceYang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, et al.The Journal of Chemical Physics|June 10, 2019
Efficient simulation of overtones and combination bands in resonant Raman spectraBernardo de Souza, Giliandro Farias, Frank Neese, et al.Pageof 61