Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: Case study for the methane–water dimer A Martín Santa Daría, G Avila, E Mátyus
The Journal of Chemical Physics 154 (22), 2021
18 2021 High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark DS Rasheeda, AM Santa Daría, B Schröder, E Mátyus, J Behler
Physical Chemistry Chemical Physics 24 (48), 29381-29392, 2022
17 2022 Fingerprint region of the formic acid dimer: Variational vibrational computations in curvilinear coordinates AM Santa Daría, G Avila, E Mátyus
Physical Chemistry Chemical Physics 23 (11), 6526-6535, 2021
16 2021 Exact quantum dynamics developments for floppy molecular systems and complexes E Mátyus, AM Santa Daría, G Avila
Chemical Communications 59 (4), 366-381, 2023
14 2023 Variational vibrational states of HCOOH AM Santa Daría, G Avila, E Mátyus
Journal of Molecular Spectroscopy 385, 111617, 2022
12 2022 Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction A Martín Santa Daría, J Hernández-Rodríguez, LM Ibele, S Gómez
The Journal of Chemical Physics 160 (11), 2024
5 2024 Investigating the electronic properties and structural features of MgH and of L González-Sánchez, S Gómez-Carrasco, AM Santadaría, FA Gianturco, ...
Physical Review A 96 (4), 042501, 2017
5 2017 Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs AM Santa Daría, L González-Sánchez, S Gómez
Physical Chemistry Chemical Physics 26 (1), 174-184, 2024
4 2024 Computed rotational collision rate coefficients for recently detected anionic cyanopolyynes L González-Sánchez, A Veselinova, AM Santa Daría, E Yurtsever, ...
The Astrophysical Journal 960 (1), 40, 2023
4 2023 Vibrational infrared and Raman spectra of HCOOH from variational computations G Avila, AM Santa Daría, E Mátyus
Physical Chemistry Chemical Physics 25 (22), 15183-15192, 2023
3 2023 Collisional Quantum Dynamics for MgH− (1 Σ+ ) With He as a Buffer Gas: Ionic State-Changing Reactions in Cold Traps L González-Sánchez, S Gómez-Carrasco, AM Santadaría, R Wester, ...
Frontiers in Chemistry 7, 64, 2019
3 2019 Measurements of the Reaction Rate Coefficients of Atomic Hydrogen with Astrochemical Anions: CN− and C3N− C Lochmann, SP Melath, R Wild, E Yurtsever, AM Santa Daría, ...
The Astrophysical Journal 976 (1), 114, 2024
1 2024 Methane dimer rovibrational states and Raman transition moments AM Santa Daría, G Avila, E Mátyus
Physical Chemistry Chemical Physics 26 (13), 10254-10264, 2024
1 2024 Replication Data for: High-dimensional neural network potentials for accurate vibrational frequencies: The formic acid dimer benchmark DS Rasheeda, AM Santa Daría, B Schröder, E Mátyus, J Behler
Replication Data for: High-dimensional neural network potentials for …, 2022
1 2022 Geometric Orthogonality as a Recipe for Efficient Single-Molecule Charge Generation in Core Substituted NDI Derivatives H Britton, A Santa Daría, C Lyu, DK Bučar, A Tabor, B Schroeder, ...
2025 Simulación de espectros IR mediante programas de Química Cuántica MD Gonzalez Sanchez, A Martín Santa Daría, A Veselinova Marinova, ...
2025 Role of Dark States and Stokes Shift Simulations for Tetraphenylpyrazine Compared to Other Donor‐Acceptor Photosensitizers J Hernández‐Rodríguez, AMS Daría, MS Alquegui, L González‐Sánchez, ...
ChemPhysChem 25 (23), e202400563, 2024
2024 Collision rate coefficients for C7 N− and C10 H− with H2 K Giri, L González-Sánchez, FA Gianturco, U Lourderaj, ...
Monthly Notices of the Royal Astronomical Society 534 (3), 1950-1962, 2024
2024 Preguntas calculadas en Química Física I L González Sánchez, S Gómez Rodríguez, A Martín Santa Daría, ...
2024 Claves de jóvenes investigadores para iniciar una carrera científica AM Santa Daría, S Gómez
FarmaJournal 8 (2), 51, 2023
2023 
Edit MatyusAssociate Professor, Eötvös Loránd UniversityGeverifieerd e-mailadres voor ttk.elte.hu