Modelling of Potential Energy Surfaces

A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules
Rocha, C. M. R. and Varandas, A. J. C.; Comput. Phys. Commun. 258, 107556 (2021)

A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules
Rocha, C. M. R. and Varandas, A. J. C.; Comput. Phys. Commun. 247, 106913 (2020)

A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2 + CH -> C3 + H
Rocha, C. M. R. and Varandas, A. J. C.; Phys. Chem. Chem. Phys 21, 24406 (2019)

Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3
Rocha, C. M. R. and Varandas, A. J. C.; J. Phys. Chem. A 123, 8154 (2019)

Global Potential Energy Surface for HO2+ Using the CHIPR Method
Xavier, F. G. D.; Gonzalez, M. M. and Varandas, A. J. C.; J. Phys. Chem. A 123, 1613 (2019)

Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H3 and HO2
Varandas, A. J. C.; J. Chem. Phys 138, 054120 (2013)

Extrapolation to the Complete Basis Set Limit

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations
Pansini, F. N. N.; Mota, V. C. and Varandas, A. J. C.; J. Phys. Chem. A 125, 10657 (2021)

Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol(-1) accuracy via cost-effective hybrid-post-CBS extrapolation
Varandas, A. J. C.; Phys. Chem. Chem. Phys 23, 9571 (2021)

Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?
Varandas, A. J. C.; Phys. Chem. Chem. Phys 23, 8717 (2021)

Canonical versus explicitly correlated coupled cluster: Post-complete-basis-set extrapolation and the quest of the complete-basis-set limit
Varandas, A. J. C.; Int. J. Quantum Chem. 121, e26598 (2021)

Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn-Sham Density Functional Theory
Gonzalez, M. M.; Xavier, F. G. D.; Li, J.; Montero-Cabrera, L. A.; de la Vega, J. M. G. and Varandas, A. J. C.; J. Phys. Chem. A 124, 126 (2020)

Jahn-Teller Effect

Multiple conical intersections in small linear parameter Jahn-Teller systems: the DMBE potential energy surface of ground-state C3 revisited
Rocha, C. M. R. and Varandas, A. J. C.; Phys. Chem. Chem. Phys. 20, 10319 (2018)

The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications
Rocha, C. M. R. and Varandas, A. J. C.; J. Chem. Phys. 144, 064309 (2016)

Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C-3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions
Rocha, C. M. R. and Varandas, A. J. C.; J. Chem. Phys. 143, 074302 (2015)

Silane Radical Cation: A Theoretical Account on the Jahn-Teller Effect at a Triple Degeneracy
Mondal, T. and Varandas, A. J. C.; J. Phys. Chem. A 117, 8794 (2013)

Quadratic coupling treatment of the Jahn-Teller effect in the triply-degenerate electronic state of CH4+: Can one account for floppiness?
Mondal, T. and Varandas, A. J. C.; J. Chem. Phys. 137, 214320 (2012)

Quantum Reaction Dynamics and Transition State Theory

Dynamical calculations of O(P-3) + OH((2)pi) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates
Ghosh, S.; Sharma, R.; Adhikari, S. and Varandas, A. J. C.; Phys. Chem. Chem. Phys 23, 21784 (2021)

Quantum and Classical Dynamics of the N(D-2) + N-2 Reaction on Its Ground Doublet State N-3(1(2)A'') Potential Energy Surface
Korutla, S.; Koner, D.; Varandas, A. J. C. and Tammineni, R. R.; J. Phys. Chem. A 125, 5650 (2021)

3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces
Ghosh, S.; Sharma, R.; Adhikari, S. and Varandas, A. J. C.; Phys. Chem. Chem. Phys 20, 478 (2018)

Coupled 3D time-dependent quantum wave-packet study of the O plus OH reaction in hyperspherical coordinates on the CHIPR potential energy surface
Ghosh, S.; Sharma, R.; Adhikari, S. and Varandas, A. J. C.; Chem. Phys. Lett. 675, 85 (2017)

Spin-forbidden heavy-atom tunneling in the ring-closure of triplet cyclopentane-1,3-diyl (HOT Article)
Viegas, L. P.; Nunes, C. M. and Fausto, R.; Phys. Chem. Chem. Phys. 23, 5797 (2021) 

Heavy-atom tunneling through crossing potential energy surfaces: cyclization of a triplet 2-formylarylnitrene to a singlet 2,1-benzisoxazole (VIP Paper)
Nunes, C. M.; Viegas, L. P.; Wood, S. A.; Roque, J. P. L.; McMahon, R. J. and Fausto, R.; Angew. Chem. Int. Ed. 59, 17622 (2020) 

Atmospheric Chemistry

Simplified Protocol for the Calculation of Multiconformer Transition State Theory Rate Constants Applied to Tropospheric OH-Initiated Oxidation Reactions (Feature Article)
Viegas L. P.; J. Phys. Chem. A 125, 4499 (2021)

Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(4S) plus NH(X (3)Sigma(-)) versus H + N2(A (3)Sigma(+)(u)) Reactions
Mota, V. C.; Galvao, B. R. L.; Coura, D. V. B. and Varandas, A. J. C.; J. Phys. Chem. A 124, 781 (2020)

Role of (H2O)(n) (n=2-3) Clusters on the HO2 + O-3 Reaction: A Theoretical Study
Viegas, L. P. and Varandas, A. J. C.; J. Phys. Chem. B 120, 1560 (2016)

The HO2 + (H2O)(n) + O-3 reaction: an overview and recent developments
Viegas, L. P. and Varandas, A. J. C.; Eur. Phys. J. D 70, 48 (2016)

Odd-Hydrogen: An Account on Electronic Structure, Kinetics, and Role of Water in Mediating Reactions with Atmospheric Ozone. Just a Catalyst or Far Beyond?
Varandas, A. J. C.; Int. J. Quantum Chem. 114, 1327 (2014)

Implications of the O+OH reaction in hydroxyl nightglow modeling
Caridade, P. J. S. B; Horta, J. Z. J. and Varandas, A. J. C.; Atmos. Chem. Phys. 13, 1 (2013)