Carlos M. R. Rocha

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Netherlands eScience Center

Netherlands

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Recent Grants

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Building blocks of the molecular universe: a coordinated laboratory and theoretical study of elemental C2X (X=N,O,Si,S) molecules

Open Date: 2020-09-01

Close Date:

Grant: Close

Potential energy surfaces of astrochemically relevant molecules

Open Date: 2018-08-01

Close Date: 2020-02-01

Grant: Close

Electronic structure and dynamics of carbon clusters

Open Date: 2013-09-01

Close Date: 2017-08-01

Grant: Close

Development and application of quantum chemistry composite methods based on Gn theory in the study of atomic and molecular properties

Open Date: 2011-08-01

Close Date: 2013-07-01

Grant: Close

Virtual database screening to discover novel G‐quadruplexes ligands as potencial anticancer drugs

Open Date: 2010-08-01

Close Date: 2011-02-01

Articles (11)

Year:

2025

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2023

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2023

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2023

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2022

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2022

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2021

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2021

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2021

Year:

2021

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2020

Collaborators (4)

Juan M Cruz-Martinez

European Organization for Nuclear Research

SWITZERLAND

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Juan Rojo

University of Amsterdam

NETHERLANDS

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A J C Varandas

University of Coimbra

PORTUGAL

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Harold Linnartz

NETHERLANDS

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Carlos M. R. Rocha

Research Interests

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Recent Grants

Articles (11)

Hyperparameter optimisation in deep learning from ensemble methods

Canonical Unified Statistical Rate Constants Using a High-Level Composite Coupled Cluster Energy Scheme for the CH4 + CH Reaction

The EDIBLES survey. VII. A survey of C2 and C3 in interstellar clouds

Gas phase Elemental abundances in Molecular cloudS (GEMS). VIII. Unlocking the CS chemistry: The CH+S→CS+H and C2+S→CS+C reactions

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

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

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

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

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

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

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

Collaborators (4)

Juan M Cruz-Martinez

Juan Rojo

A J C Varandas

Harold Linnartz

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