D. Mejía-Rodríguez

发表

D. Salahub, S. Noskov, P. Calaminici, 2015, Molecules.

Supplemental Material for “Fully Consistent DFT Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen”

S. X. Hu, D. Mejía-Rodríguez, S. Trickey, 2020 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Auxiliary Density Functional Theory: From Molecules to Nanostructures

D. Salahub, P. Calaminici, A. Goursot, 2015 .

Analytic second derivatives from auxiliary density perturbation theory.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2016, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Basis Set Selection for Molecular Core-Level GW Calculations.

N. Govind, E. Aprá, D. Mejía-Rodríguez, 2022, Journal of chemical theory and computation.

Hybrid Functionals with Variationally Fitted Exact Exchange

A. Köster, D. Mejía-Rodríguez, J. M. D. Campo, 2015 .

Robust and efficient variational fitting of Fock exchange.

A. Köster, D. Mejía-Rodríguez, 2014, Journal of Chemical Physics.

Barriers to predictive high-throughput screening for spin-crossover

H.-P. Cheng, R. Hennig, D. Mejía-Rodríguez, 2022, Computational Materials Science.

Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional.

D. Mejía-Rodríguez, S. Trickey, 2020, The journal of physical chemistry. A.

Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional.

D. Mejía-Rodríguez, S. Trickey, 2020, The journal of physical chemistry. A.

Meta-GGA performance in solids at almost GGA cost

D. Mejía-Rodríguez, S. Trickey, 2020, 2008.12420.

Comment on "Regularized SCAN functional" [J. Chem. Phys. 150, 161101 (2019)].

D. Mejía-Rodríguez, S. Trickey, 2019, The Journal of chemical physics.

Scalable Molecular GW Calculations: Valence and Core Spectra

N. Govind, E. Aprá, D. Mejía-Rodríguez, 2021 .

Scalable Molecular GW Calculations: Valence and Core Spectra.

N. Govind, E. Aprá, D. Mejía-Rodríguez, 2021, Journal of chemical theory and computation.

Robust and Efficient Auxiliary Density Perturbation Theory Calculations.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2015, Journal of chemical theory and computation.

Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2018, Journal of chemical theory and computation.

Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

D. Mejía-Rodríguez, S. Trickey, 2017, 1710.06032.

Variational properties of auxiliary density functionals

S. B. Trickey, Daniel Mejía-Rodríguez, D. Mejía-Rodríguez, 2021, Theoretical Chemistry Accounts.

Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen

S. X. Hu, D. Mejía-Rodríguez, S. Trickey, 2020, 2002.05594.

Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional

D. Mejía-Rodríguez, S. Trickey, 2019, Physical Review B.

Deorbitalized meta-GGA exchange-correlation functionals in solids

D. Mejía-Rodríguez, S. Trickey, 2018, Physical Review B.

Multicomponent density functional theory with density fitting.

D. Mejía-Rodríguez, A. de la Lande, 2019, The Journal of chemical physics.

$G_0W_0$ Ionization Potentials of First-Row Transition Metal Aqua Ions

N. Govind, J. Fulton, E. Aprá, 2023, 2304.03381.

NWChem: Recent and Ongoing Developments.

Nicholas P. Bauman, J. Hammond, B. Peng, 2023, Journal of chemical theory and computation.

PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions

D. Mejía-Rodríguez, Daniel Mejia-Rodriguez, Hoshin Kim, 2023, Protein science : a publication of the Protein Society.

Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

A. Álvarez-Ibarra, D. Mejía-Rodríguez, A. de la Lande, 2023, The European Physical Journal Special Topics.