7 citations · 7 across the 3 of their papers we have counts for
3 papers
Natural Excitation Framework for Defining the External Space: Uncontracted and Internally Contracted Multireference Nonorthogonal Wavefunction Theories
Matheus M. F. Moraes, Lee M. Thompson
In this communication, we examine new formalisms for the construction of the external space when correlating reference wavefunctions built from nonorthogonal determinant expansions…
Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
Marta Gałyńska, Matheus M. F. de Moraes, Paweł Tecmer +1
Present-day state-of-the-art ab initio many-body calculations on f-block containing cold molecules heavily focus on perturbative approaches for spin-orbit coupling and exclude a su…
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer +1
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of…