| Canonical and DLPNO-based G4 (MP2) XK-inspired composite wave function methods parametrized against large and chemically diverse training sets: are they more accurate and/or … E Semidalas, JML Martin Journal of Chemical Theory and Computation 16 (7), 4238-4255, 2020 | 34 | 2020 |
| The MOBH35 metal–organic barrier heights reconsidered: Performance of local-orbital coupled cluster approaches in different static correlation regimes E Semidalas, JML Martin Journal of chemical theory and computation 18 (2), 883-898, 2022 | 25 | 2022 |
| Photocatalytic hydrogen production with alkylated nickel bis-dithiolene complexes A Zarkadoulas, E Koutsouri, E Semidalas, V Psycharis, CP Raptopoulou, ... Polyhedron 152, 138-146, 2018 | 21 | 2018 |
| Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core–Valence … E Semidalas, JML Martin Journal of Chemical Theory and Computation 16 (12), 7507-7524, 2020 | 20 | 2020 |
| In silico studies reveal the mechanisms behind the antioxidant and anti-inflammatory activities of hydroxytyrosol C Semidalas, E Semidalas, MT Matsoukas, C Nixarlidis, P Zoumpoulakis Medicinal Chemistry Research 25, 2498-2511, 2016 | 20 | 2016 |
| Exploring avenues beyond revised dsd functionals: II. Random-phase approximation and scaled MP3 corrections G Santra, E Semidalas, JML Martin The Journal of Physical Chemistry A 125 (21), 4628-4638, 2021 | 16 | 2021 |
| S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods G Santra, E Semidalas, N Mehta, A Karton, JML Martin Physical Chemistry Chemical Physics 24 (41), 25555-25570, 2022 | 11 | 2022 |
| Surprisingly good performance of XYG3 family functionals using a scaled KS-MP3 correlation G Santra, E Semidalas, JML Martin The journal of physical chemistry letters 12 (38), 9368-9376, 2021 | 11 | 2021 |
| Automatic generation of complementary auxiliary basis sets for explicitly correlated methods E Semidalas, JML Martin Journal of Computational Chemistry 43 (25), 1690-1700, 2022 | 6 | 2022 |
| Structure and vibrational spectra of p-coumaric acid dimers by DFT methods EC Semidalas, CE Semidalas Vibrational Spectroscopy 101, 100-108, 2019 | 6 | 2019 |
| S66 noncovalent interactions benchmark re-examined: Composite localized coupled cluster approaches E Semidalas, G Santra, N Mehta, JML Martin AIP Conference Proceedings 2611 (1), 2022 | 5 | 2022 |
| Argo: a data analysis program for quantum chemical calculations EC Semidalas, CE Semidalas Journal of Molecular Modeling 25 (3), 82, 2019 | 5 | 2019 |
| Vinblastine: cholesterol interactions in lipid bilayers G Leonis, EC Semidalas, P Chatzigeorgiou, E Pollatos, CE Semidalas, ... Advances in biomembranes and lipid self-assembly 29, 127-157, 2019 | 5 | 2019 |
| Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals E Semidalas, JML Martin Journal of Chemical Theory and Computation, 2023 | 4 | 2023 |
| An exchange-based diagnostic for static correlation JML Martin, G Santra, E Semidalas AIP Conference Proceedings 2611 (1), 2022 | 4 | 2022 |
| Post-CCSD (T) corrections to bond distances and vibrational frequencies: the power of Λ M Spiegel, E Semidalas, JML Martin, MR Bentley, JF Stanton Molecular Physics, e2252114, 2023 | 3 | 2023 |
| Computational study of structural, vibrational and electronic properties of the highly symmetric molecules M4S6 (M= P, As, Sb, Bi) E Semidalas, A Chrissanthopoulos Computational and Theoretical Chemistry 1149, 41-48, 2019 | 2 | 2019 |
| Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies? E Semidalas, JML Martin Molecular Physics, e2263593, 2023 | 1 | 2023 |
| Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H2O)6 and (H2O)20 as a case study JMLM Golokesh Santra, Margarita Shepelenko, Emmanouil Semidalas DOI: 10.13140/RG.2.2.18591.12964/1, 2023 | 1* | 2023 |
| W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches E Semidalas, A Karton, JML Martin The Journal of Physical Chemistry A, 2024 | | 2024 |
