Khanna V, Kanungo B, Gavini V, Tewari A, Zimmerman P
J Comput Chem. 2025; 46(1):e70005.
PMID: 39745067
PMC: 11694564.
DOI: 10.1002/jcc.70005.
Wibowo-Teale A, Huynh B, Helgaker T, Tozer D
J Chem Theory Comput. 2024; 21(1):124-137.
PMID: 39715015
PMC: 11736800.
DOI: 10.1021/acs.jctc.4c01038.
Jana S, Smiga S, Constantin L, Samal P
J Phys Chem A. 2023; 127(41):8685-8697.
PMID: 37811903
PMC: 10591512.
DOI: 10.1021/acs.jpca.3c03976.
Graf D, Thom A
J Chem Theory Comput. 2023; 19(16):5427-5438.
PMID: 37525457
PMC: 10448722.
DOI: 10.1021/acs.jctc.3c00441.
Racioppi S, Lolur P, Hyldgaard P, Rahm M
J Chem Theory Comput. 2023; 19(3):799-807.
PMID: 36693279
PMC: 9933435.
DOI: 10.1021/acs.jctc.2c00899.
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.
Konecny L, Vicha J, Komorovsky S, Ruud K, Repisky M
Inorg Chem. 2021; 61(2):830-846.
PMID: 34958215
PMC: 8767545.
DOI: 10.1021/acs.inorgchem.1c02412.
Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory.
Finzel K
Molecules. 2021; 26(6).
PMID: 33799716
PMC: 8000561.
DOI: 10.3390/molecules26061539.
Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.
Jana S, Smiga S, Constantin L, Samal P
J Chem Theory Comput. 2020; 16(12):7413-7430.
PMID: 33205659
PMC: 7735712.
DOI: 10.1021/acs.jctc.0c00823.
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory.
Jin Y, Su N, Chen Z, Yang W
Faraday Discuss. 2020; 224(0):9-26.
PMID: 33084699
PMC: 7746600.
DOI: 10.1039/d0fd00102c.
Virial Relations for Electrons Coupled to Quantum Field Modes.
Theophilou I, Penz M, Ruggenthaler M, Rubio A
J Chem Theory Comput. 2020; 16(10):6236-6243.
PMID: 32816479
PMC: 7558318.
DOI: 10.1021/acs.jctc.0c00618.
Unveiling the Physics Behind Hybrid Functionals.
Smiga S, Constantin L
J Phys Chem A. 2020; 124(27):5606-5614.
PMID: 32551627
PMC: 7590981.
DOI: 10.1021/acs.jpca.0c04156.
Equilibrium Bond Lengths from Orbital-Free Density Functional Theory.
Finzel K
Molecules. 2020; 25(8).
PMID: 32294892
PMC: 7221999.
DOI: 10.3390/molecules25081771.
Exchange-Correlation Energy Densities and Response Potentials: Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond.
Giarrusso S, Gori-Giorgi P
J Phys Chem A. 2020; 124(12):2473-2482.
PMID: 32118422
PMC: 7104238.
DOI: 10.1021/acs.jpca.9b10538.
Refractive-index gas thermometry.
Rourke P, Gaiser C, Gao B, Ripa D, Moldover M, Pitre L
Metrologia. 2019; 56.
PMID: 31274930
PMC: 6605082.
DOI: 10.1088/1681-7575/ab0dbe.
Kinetic-Energy Density-Functional Theory on a Lattice.
Theophilou I, Buchholz F, Eich F, Ruggenthaler M, Rubio A
J Chem Theory Comput. 2018; 14(8):4072-4087.
PMID: 29969552
PMC: 6096452.
DOI: 10.1021/acs.jctc.8b00292.
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average.
Giarrusso S, Vuckovic S, Gori-Giorgi P
J Chem Theory Comput. 2018; 14(8):4151-4167.
PMID: 29906106
PMC: 6096453.
DOI: 10.1021/acs.jctc.8b00386.
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods.
Heidar-Zadeh F, Ayers P, Bultinck P
J Mol Model. 2017; 23(12):348.
PMID: 29164339
DOI: 10.1007/s00894-017-3514-6.
Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy.
Vuckovic S, Gori-Giorgi P
J Phys Chem Lett. 2017; 8(13):2799-2805.
PMID: 28581751
PMC: 5502414.
DOI: 10.1021/acs.jpclett.7b01113.
The implementation of a self-consistent constricted variational density functional theory for the description of excited states.
Ziegler T, Krykunov M, Cullen J
J Chem Phys. 2012; 136(12):124107.
PMID: 22462835
PMC: 3327271.
DOI: 10.1063/1.3696967.
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
Liu S, Hu H, Pedersen L
J Phys Chem A. 2010; 114(18):5913-8.
PMID: 20377265
PMC: 2865848.
DOI: 10.1021/jp101329f.
