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List of works by André Severo Pereira Gomes

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

scientific article published on 14 October 2019

Analysis of parity violation in chiral molecules

scientific article

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

scientific article published in 2022

Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?

scientific article published in November 2009

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

scientific article

Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

scientific article

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

scientific article published in July 2014

Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies

scientific article published on March 2015

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

scientific article published on 26 February 2011

Electronic structure investigation of the evanescent AtO(+) ion.

scientific article published in May 2014

Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

scientific article published on 7 November 2018

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

scientific article published on 09 August 2021

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding ⬇️

scientific article published on January 28, 2012

On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.

scientific article

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. ⬇️

scientific article

PyADF--a scripting framework for multiscale quantum chemistry

scientific article

Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems

scientific article published in 2012

Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

scientific article published in 2022

Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian

scientific article published on 04 May 2021

Structural, dynamical, and transport properties of the hydrated halides: How do At(-) bulk properties compare with those of the other halides, from F(-) to I(-)?

scientific article

Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe

The DIRAC code for relativistic molecular calculations

scientific article published on 01 May 2020

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas matrices

scientific article published in August 2012

The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies

scientific article published in August 2010

The influence of core correlation on the spectroscopic constants of HAt

Theoretical study on ThF+, a prospective system in search of time-reversal violation

scientific article published on 2 April 2015

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

scientific article published in September 2013

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