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List of works by Alejandro J Garza

A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment

Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals ⬇️

scientific article published on 01 December 2015

Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials

article

Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities?

scientific article published on 11 September 2014

Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds?

scientific article published on 9 December 2014

Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories

scientific article published on 01 April 2013

Comparison of self-consistent field convergence acceleration techniques

article

Conformational Preferences of trans-1,2- and cis-1,3-Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spectroscopy and Density Functional Theory Quantum Mechanical Calculations ⬇️

scientific article published on August 28, 2012

Electronic Structure and Properties of Berkelium Iodates.

scientific article published on 17 August 2017

Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

scientific article published on 01 June 2014

Erratum to “Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials” [Chem. Phys. Lett. 575 (2013) 122–125]

article

Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu

scientific article published on 01 March 2019

Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper?

scientific article published on 17 January 2018

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces

scientific article published on 23 May 2018

Nonlinear optical properties of DPO and DMPO: a theoretical and computational study

article published in 2013

On the equivalence of LIST and DIIS methods for convergence acceleration ⬇️

scientific article published in April 2015

Photochromic and nonlinear optical properties of fulgides: A density functional theory study

article

Predicting Band Gaps with Hybrid Density Functionals. ⬇️

scientific article

Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals

Range separated hybrids of pair coupled cluster doubles and density functionals

scientific article published on 07 August 2015

Solvation Entropy Made Simple

scientific article published on 08 April 2019

Synergy between pair coupled cluster doubles and pair density functional theory

scientific article published on 01 January 2015

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