C. Rocha

发表

Theoretical studies of carbon isotopic fractionation in reactions of C with C2: dynamics, kinetics, and isotopologue equilibria

H. Linnartz, C. Rocha, 2021, 2102.00257.

Energy-switching potential energy surface for ground-state C3

A. Varandas, C. Rocha, 2018 .

MP2 versus density functional theory calculations in CO 2 ‐sequestration reactions with anions: Basis set extrapolation and solvent effects

A. Varandas, J. Carneiro, C. Rocha, 2020, International Journal of Quantum Chemistry.

Formation of phosphorus monoxide through the $$\mathbf {P}(^{4}S)+\mathbf {O}_{\mathbf {2}}(^{3}\Sigma ^{-})\rightarrow \mathbf {O}(^{3}P)+\mathbf {PO}(^{2}\Pi )$$ reaction

A. Jasper, A. C. R. Gomes, B. Galvão, 2022, Journal of Molecular Modeling.

Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2.

A. Varandas, H. Linnartz, C. Rocha, 2022, The Journal of chemical physics.

An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory

P. Moran, R. Custódio, C. Rocha, 2014, Journal of Molecular Modeling.

Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3.

A. Varandas, C. Rocha, 2019, The journal of physical chemistry. A.

A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2 + CH → C3 + H.

A. Varandas, C. Rocha, 2019, Physical chemistry chemical physics : PCCP.

Cn(n=2−4): current status

A. Varandas, A. J. C. Varandas, C. Rocha, 2018, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

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-Teller interactions.

A. Varandas, C. Rocha, A. Varandas, 2015, The Journal of chemical physics.

A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules

C.M.R. Rocha, António J. C. Varandas, A. Varandas, 2020, Comput. Phys. Commun..

Multiple conical intersections in small linear parameter Jahn-Teller systems: the DMBE potential energy surface of ground-state C3 revisited.

A. Varandas, C. Rocha, 2018, Physical chemistry chemical physics : PCCP.

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.

A. Varandas, Jing Li, C. Rocha, 2019, The journal of physical chemistry. A.

Bridging the gap between laboratory astrophysics and quantum chemistry: The concept of potential energy surfaces

C. Rocha, 2019, Proceedings of the International Astronomical Union.

The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications.

A. Varandas, C. Rocha, 2016, The Journal of chemical physics.

A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules

António J. C. Varandas, Carlos M. R. Rocha, A. Varandas, 2021, Comput. Phys. Commun..

Assessment of G3(MP2)∕∕B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements.

D. Pereira, N. Morgon, R. Custódio, 2013, The Journal of chemical physics.

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table

N. Morgon, R. Custódio, C. Rocha, 2015, Journal of Molecular Modeling.

High-level ab initio quartic force fields and spectroscopic characterization of C2N.

H. Linnartz, C. Rocha, 2021, Physical chemistry chemical physics : PCCP.