Welcome to the Nascimento Group webpage!
We are a theoretical and computational physical chemistry group in the Department of Chemistry at the University of Memphis. Our research focuses on developing quantum mechanical methods to explore the interaction between light and matter at the molecular scale!
News
September 10, 2024
The Nascimento Group is awarded an NSF Collaborative grant to develop electronic structure methods in the Psi4 code.
September 1, 2024
Dr. Nascimento is named a "University of Memphis Research Foundation" (UMRF) Research Professor.
August 22, 2024
Dr. Nascimento receives the 2024 CAS Early Career Research Award. This Award is given by the College of Arts and Sciences in recognition of faculty members with outstanding research programs in the early stages of their career.
March 19, 2024
Our manuscript describing the role of the coupling matrix elements in time-dependent density functional theory on the simulation of core-level spectra of transition metal complexes is out in Electronic Structure!
In this work, we systematically investigate the importance of coulomb, exchange and exchange-correlation terms in the excited-state response of core-level states when using hybrid DFT functionals. This is also Sarah's first first-author paper. Congratulations Sarah!
February 14, 2024
Our manuscript in collaboration with Irene Conti and Artur Nenov (University of Bologna, Italy) is out in Photochemistry and Photobiology!
In this work, we demonstrate the potential of TD-DFT methods in describing the photophysics of DNA. We show that the topology of the potential energy surfaces of electronic states involved in the photoinduced relaxation of uridine can be correclty captured by TD-DFT if the description of the surrounding environment is taken into consideration.
December 18, 2023
The Nascimento Group is awarded the NSF-CAREER grant to develop DFT methods to simulate multi-dimensional core-level spectroscopies in transition metal complexes.
August 24, 2023
Matthew Ward joins the group as a Ph.D. Student. Welcome Matt!
August 8, 2023
Dr. Megan Simons joins the group as a Post-doctoral Fellow. Before joining us, Dr. Simons earned a Ph.D. in the Matthews group at Southern Methodist University. Welcome Megan!
March 20, 2023
Brinton Eldridge joins the group as a Ph.D. Student in a joint appointment with the Wang group. Welcome Brin!
February 23, 2023
Muhammed (Demi) Dada joins the group as a Ph.D. Student. Welcome Demi!
June 10, 2022
Our perspective on Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods is out in Physical Chemistry Chemical Physics!
In this work, we give a short perspective from the point of view of our experiences in the development and application of Gaussian basis set based LR-TDDFT methods for X-ray spectroscopies in the NWChem computational chemistry program.
October 22, 2021
Our work in collaboration with Dr. Niri Govind (PNNL), the Garavelli Group (University of Bologna, Italy) and the Cerullo Group (Polytechnic University of Milan, Italy) is out in The Journal of Chemical Theory and Computation!
In this work, we explore the applicability of excited states obtained from TDDFT in the description of nonlinear optical responses by employing the pseudo-wavefunction approach, and provide benchmarks against highly accurate RASSCF/RASPT2 calculations and experiment.
June 22, 2021
Our work in collaboration with Dr. Niri Govind (PNNL) and the Mukamel group (UC Irvine) is out in The Journal of Physical Chemistry Letters!
In this work, we apply Resonant Stimulated X-Ray Raman Spectroscopy to investigate the ultrafast electron dynamics of mixed-valence manganese complexes.
May 6, 2021
Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Munira Khalil (University of Washington), and the Mukamel group (UC Irvine) is out in Chemical Science!
In this work, we demonstrate how optical cavities can be exploited to control both valence- and core-excitations in aqueous ferricyanide.
April 28, 2021
Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Munira Khalil (University of Washington) and Dr. Elisa Biasin et al. (SLAC National Accelerator Laboratory) is out in The Journal of Chemical Theory and Computation!
In this work, we present a simplified time-dependent density-functional theory framework to simulate valence-to-core resonant inelastic X-ray spectroscopy in transition metal complexes without the need to solve costly quadratic-response equations.
February 8, 2021
Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Shaul Mukamel (UC Irvine), and the Garavelli Group (University of Bologna, Italy) is out in The Journal of Computational Chemistry!
In this work, we introduce iSPECTRON, a program that interfaces the SPECTRON code for the simulation of linear and non-linear spectroscopies with standard quantum chemistry packages.
January 29, 2021
Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Munira Khalil (University of Washington) and Dr. Elisa Biasin et al. (SLAC National Accelerator Laboratory) is out in Chemical Science!
In this work, we use valence-to-core resonant inelastic X-ray spectroscopy and time-dependent density functional theory calculations to explore the bonding of solvated ruthenium model complexes.
January 19, 2021
Sarah Pak joins the group as a Ph.D. student. Welcome Sarah!
January 11, 2021
Dr. Nascimento joins the faculty of the Department of Chemistry as an Assistant Professor! Before joining the UofM, Dr. Nascimento held post-doctoral appointments at the Georgia Institute of Technology and at the Pacific Northwest National Laboratory.