699 citations · 1.2k across the 15 of their papers we have counts for
16 papers
How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins
Daniel Mejia-Rodriguez, Suman Samantray, Margaret S. Cheung +1
A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method success…
Thiol post-translational modifications modulate allosteric regulation of the OpcA-G6PDH complex through conformational gate control
Hoshin Kim, Song Feng, Pavlo Bohutskyi +5
Cyanobacteria require ultra-fast metabolic switching to maintain reducing power balance during environmental fluctuations. Glucose-6-phosphate dehydrogenase (G6PDH), catalyzing the…
PTM-Psi on the Cloud
Suman Samantray, Margot Lockwood, Amity Andersen +4
We developed an advanced computational framework to accelerate the study of the impact of post-translational modifications on protein structures and interactions (PTM-Psi) using as…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
Exploiting a derivative discontinuity estimate for accurate ionization potentials and electron affinities
Daniel Mejia-Rodriguez
The approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors…
Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A. Kunitsa, Edoardo Aprà +1
We report computations of the vertical ionization potentials within the approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most…
On the basis set selection for molecular core-level calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
The approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, core-level binding…
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
We present a scalable implementation of the approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementati…
Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional
Daniel Mejia-Rodriguez, S. B. Trickey
The recent major modification, rSCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better…
Meta-GGA Performance in Solids at Almost GGA Cost
Daniel Mejia-Rodriguez, S. B. Trickey
A recent modification, rSCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional mostly eliminates numerical instabilities and…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
Joshua Hinz, Valentin V. Karasiev, S. X. Hu +4
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamic…
Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
Daniel Mejia-Rodriguez, S. B. Trickey
Recent investigations have found that the strongly constrained and appropriately normed (SCAN) meta-GGA exchange-correlation functional significantly over-magnetizes elemental Fe,…
Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
Daniel Mejia-Rodriguez, S. B. Trickey
A procedure for removing explicit orbital dependence from meta-generalized-gradient approximation (mGGA) exchange-correlation functionals by converting them into Laplacian-dependen…
Deorbitalization strategies for meta-GGA exchange-correlation functionals
Daniel Mejia-Rodriguez, S. B. Trickey
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approxim…