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Computational spectroscopy of diatomic molecules

Abstract

Recent advances in the control of atoms, molecules, and ions, such as laser cooling and trapping, allowed the development of spectroscopic techniques with various applications, including the test of fundamental laws of physics.For this reason, there is a growing interest for molecular systems with properties that allow precise measurements of charge-parity symmetry violating interactions, the electron electric dipole moment, and thetime variations of fundamental constants.In this context, the use of computational chemistry, especially highly correlated methods, is extremely useful as it allows the prediction of atomic and molecular properties with high accuracy.The goal of this project is the determination of spectroscopic properties of candidate molecular ions for experiments searching for varying proton-to-electron mass ratio, m_p/m_e, by the use, development, and improvement of computational tools. (AU)

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Scientific publications (5)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
SHU, YINAN; VARGA, ZOLTAN; SAMPAIO DE OLIVEIRA-FILHO, ANTONIO GUSTAVO; TRUHLAR, DONALD G.. Permutationally Restrained Diabatization by Machine Intelligence. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 17, n. 2, p. 1106-1116, . (20/08553-2)
ANTONOV, IVAN O.; STOLLENWERK, PATRICK R.; VENKATARAMANABABU, SRUTHI; BATISTA, ANA P. DE LIMA; DE OLIVEIRA-FILHO, ANTONIO G. S.; ODOM, BRIAN C.. Precisely spun super rotors. NATURE COMMUNICATIONS, v. 12, n. 1, . (20/08553-2)
HUANG, PANPAN; KAIN, SCHUYLER; DE OLIVEIRA-FILHO, ANTONIO G. S.; ODOM, BRIAN C.. Protocol for optically pumping AlH+ to a pure quantum state. Physical Chemistry Chemical Physics, v. 22, n. 42, p. 24423-24430, . (20/08553-2)
SANCHEZ-RAMIREZ, NEDHER; MONJE, IVONNE E.; MARTINS, VITOR L.; BELANGER, DANIEL; CAMARGO, PEDRO H. C.; TORRESI, ROBERTO M.. Four Phosphonium-based Ionic Liquids. Synthesis, Characterization and Electrochemical Performance as Electrolytes for Silicon Anodes. CHEMISTRYSELECT, v. 7, n. 4, . (14/01987-6, 20/08553-2, 19/26309-4, 19/07638-7, 17/20043-7, 15/11164-0, 15/26308-7, 21/07297-5)
EDUARDO D. VICENTINI; ANTONIO G. SAMPAIO DE OLIVEIRA-FILHO. INTRODUÇÃO ÀS REDES NEURAIS PARA REGRESSÕES NÃO-LINEARES: AJUSTE DE SUPERFÍCIES DE ENERGIA POTENCIAL. Química Nova, v. 44, n. 2, p. 229-234, . (15/11714-0, 20/08553-2)

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