Andre Severo Pereira Gomes
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Explore the profile of Andre Severo Pereira Gomes including associated specialties, affiliations and a list of published articles.
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38
Citations
116
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Recent Articles
1.
Focke K, De Santis M, Wolter M, Martinez B J, Vallet V, Pereira Gomes A, et al.
J Chem Phys
. 2024 Apr;
160(16).
PMID: 38686818
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that go beyond simple quantities, such...
2.
Yuan X, Halbert L, Pototschnig J, Papadopoulos A, Coriani S, Visscher L, et al.
J Chem Theory Comput
. 2024 Jan;
20(2):677-694.
PMID: 38193434
We present the development and implementation of relativistic coupled cluster linear response theory (CC-LR), which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or mixed...
3.
Yuan X, Halbert L, Visscher L, Pereira Gomes A
J Chem Theory Comput
. 2023 Dec;
19(24):9248-9259.
PMID: 38079602
We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality allows us to consider both time-dependent and time-independent...
4.
Misael W, Pereira Gomes A
Inorg Chem
. 2023 Jul;
62(29):11589-11601.
PMID: 37432868
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insights into the electronic structures of molecules and materials. Interpreting experimental results...
5.
Oher H, Pereira Gomes A, Wilson R, Schnaars D, Vallet V
Inorg Chem
. 2023 Jun;
62(24):9273-9284.
PMID: 37278409
Bent uranyl complexes can be formed with chloride ligands and 1,10-phenanthroline (phen) ligands bound to the equatorial and axial planes of the uranyl(VI) moiety, as revealed by the crystal structures,...
6.
De Santis M, Sorbelli D, Vallet V, Pereira Gomes A, Storchi L, Belpassi L
J Chem Theory Comput
. 2022 Sep;
18(10):5992-6009.
PMID: 36172757
Frozen density embedding (FDE) represents an embedding scheme in which environmental effects are included from first-principles calculations by considering the surrounding system explicitly by means of its electron density. In...
7.
Yuan X, Pereira Gomes A
J Chem Phys
. 2022 Aug;
157(7):074313.
PMID: 35987571
Following the interest in the experimental realization of laser cooling for thallium fluoride (TlF), determining the potential of thallium chloride (TlCl) as a candidate for laser cooling experiments has recently...
8.
Yuan X, Visscher L, Pereira Gomes A
J Chem Phys
. 2022 Jun;
156(22):224108.
PMID: 35705406
The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on...
9.
Opoku R, Toubin C, Pereira Gomes A
Phys Chem Chem Phys
. 2022 Jun;
24(23):14390-14407.
PMID: 35647703
In this work, we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and chloride ions adsorbed on ice surfaces, as well as of chloride...
10.
De Santis M, Vallet V, Pereira Gomes A
Front Chem
. 2022 Mar;
10:823246.
PMID: 35295974
In this work we implement the real-time time-dependent block-orthogonalized Manby-Miller embedding (rt-BOMME) approach alongside our previously developed real-time frozen density embedding time-dependent density functional theory (rt-TDDFT-in-DFT FDE) code, and investigate...