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Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues

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Introduction to Relativistic Electronic Structure Calculations

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High-Pressure Effects on an Octa-Hydrated Curium Complex: An Experimental and Theoretical Investigation

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Interface Engineering Modulation Combined with Electronic Structure Modification of Zn-Doped NiO Heterostructure for Efficient Water-Splitting Activity

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Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

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Vertical Excitation Energies of Organic Molecules Calculated by the MC23 Hybrid Meta On-Top Functional as Compared to Other Multireference Methods

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J. Phys. Chem. A, 2025, 129, 5683
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A hybrid meta on-top functional for multiconfiguration pair-density functional theory

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Good Practices in Database Generation for Benchmarking Density Functional Theory

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Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Matthew R. Hennefarth, Daniel S. King and Laura Gagliardi

J. Chem. Theory Comput., 2023, 19, 7983
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Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

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Improving the Accuracy in the Prediction of Transition-Metal Spin-State Energetics Using a Robust Variation-Based Approach: Density Functional Theory, CASPT2 and MC-PDFT Applied to the Case Study of Tris-Diimine Fe(II) Complexes

Gheorghe Paveliuc and Latévi Max Lawson Daku

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Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory

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Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

Adam E. A. Fouda, Bhavnesh Jangid, Eetu Pelimanni, Stephen H. Southworth, Phay J. Ho, Laura Gagliardi and Linda Young

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Modeling Excited States of Molecular Organic Aggregates for Optoelectronics

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Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory

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Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

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Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules

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The Localized Active Space Method with Unitary Selective Coupled Cluster

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J. Chem. Theory Comput., 2024
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Multiconfigurational short-range on-top pair-density functional theory

Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen and Erik Donovan Hedegård

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Weighted active space protocol for multireference machine-learned potentials

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Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

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Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex

Arup Sarkar, Matthew R. Hermes, Christopher J. Cramer, John S. Anderson and Laura Gagliardi

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Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

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DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory

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Ab initio Valence Bond Theory with Density Functional

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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

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J. Phys. Chem. A, 2024, 128, 1698
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Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations

José Aarón Rodríguez-Jiménez, Abel Carreras and David Casanova

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