| Cn(n=2−4): current status AJC Varandas, CMR Rocha Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2018 | 29 | 2018 |
| Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn … CMR Rocha, AJC Varandas The Journal of Chemical Physics 143 (7), 2015 | 26 | 2015 |
| Assessment of G3 (MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements CMR Rocha, DH Pereira, NH Morgon, R Custodio The Journal of Chemical Physics 139 (18), 2013 | 26 | 2013 |
| The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications CMR Rocha, AJC Varandas The Journal of Chemical Physics 144 (6), 2016 | 25 | 2016 |
| A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules CMR Rocha, AJC Varandas Computer Physics Communications 247, 106913, 2020 | 21 | 2020 |
| A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules CMR Rocha, AJC Varandas Computer Physics Communications 258, 107556, 2021 | 20 | 2021 |
| Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3 CMR Rocha, AJC Varandas The Journal of Physical Chemistry A 123 (38), 8154-8169, 2019 | 18 | 2019 |
| Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estud de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol CMR Rocha | 14 | 2018 |
| A global CHIPR potential energy surface for ground-state C 3 H and exploratory dynamics studies of reaction C 2+ CH→ C 3+ H CMR Rocha, AJC Varandas Physical Chemistry Chemical Physics 21 (44), 24406-24418, 2019 | 13 | 2019 |
| G3 (MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table DH Pereira, CMR Rocha, NH Morgon, R Custodio Journal of molecular modeling 21, 1-7, 2015 | 10 | 2015 |
| Energy-switching potential energy surface for ground-state C3 CMR Rocha, AJC Varandas Chemical Physics Letters 700, 36-43, 2018 | 9 | 2018 |
| An interpretation of the phenol nitration mechanism in the gas phase using G3 (MP2)//B3-CEP theory CMR Rocha, JAR Rodrigues, PJS Moran, R Custodio Journal of molecular modeling 20, 1-8, 2014 | 9 | 2014 |
| Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2 CMR Rocha, H Linnartz, AJC Varandas The Journal of Chemical Physics 157 (10), 2022 | 7 | 2022 |
| Multiple conical intersections in small linear parameter Jahn–Teller systems: the DMBE potential energy surface of ground-state C 3 revisited CMR Rocha, AJC Varandas Physical Chemistry Chemical Physics 20 (15), 10319-10331, 2018 | 7 | 2018 |
| Theoretical studies of carbon isotopic fractionation in reactions of C with C2: dynamics, kinetics, and isotopologue equilibria CMR Rocha, H Linnartz Astronomy & Astrophysics 647, A142, 2021 | 6 | 2021 |
| Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point CMR Rocha, J Li, AJC Varandas The Journal of Physical Chemistry A 123 (14), 3121-3130, 2019 | 6 | 2019 |
| MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects DGS Quattrociocchi, AR de Oliveira, JWM Carneiro, CMR Rocha, ... International Journal of Quantum Chemistry 121 (8), e26583, 2021 | 5 | 2021 |
| Bridging the gap between laboratory astrophysics and quantum chemistry: the concept of potential energy surfaces CMR Rocha Proceedings of the International Astronomical Union 15 (S350), 61-64, 2019 | 5 | 2019 |
| Formation of phosphorus monoxide through the reaction ACR Gomes, CMR Rocha, AW Jasper, BRL Galvão Journal of Molecular Modeling 28 (9), 259, 2022 | 4 | 2022 |
| Gas phase Elemental abundances in Molecular cloudS (GEMS)-VIII. Unlocking the CS chemistry: The CH+ S→ CS+ H and C2+ S→ CS+ C reactions CMR Rocha, O Roncero, N Bulut, P Zuchowski, D Navarro-Almaida, ... Astronomy & Astrophysics 677, A41, 2023 | 2 | 2023 |
A. J. C. VarandasUniversidade de Coimbra在 uc.pt 的电子邮件经过验证
