Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

(2019) Davide Presti et al.   Journal of Physical Chemistry C

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

(2018) Carlo Alberto Gaggioli et al.   INORGANIC CHEMISTRY

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−

(2018) Prachi Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

(2018) Davide Presti et al.   Journal of Physical Chemistry C

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

(2018) Samuel J. Stoneburner et al.   Journal of Physical Chemistry C

Excitation spectra of retinal by multiconfiguration pair-density functional theory

(2018) Sijia S. Dong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry C

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

(2017) Davide Presti et al.   Journal of Physical Chemistry C

HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry Letters

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach

(2016) Davide Presti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

(2016) Chad E. Hoyer et al.   Journal of Physical Chemistry Letters

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

(2016) Davide Presti et al.   THEORETICAL CHEMISTRY ACCOUNTS

Hybrid Perovskites for Photovoltaics: Charge-Carrier Recombination, Diffusion, and Radiative Efficiencies

(2015) Michael B. Johnston et al.   ACCOUNTS OF CHEMICAL RESEARCH

Synergy between pair coupled cluster doubles and pair density functional theory

(2015) Alejandro J. Garza et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

(2015) Soumen Ghosh et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

(2015) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Range separated hybrids of pair coupled cluster doubles and density functionals

(2015) Alejandro J. Garza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

(2013) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

A multiconfigurational hybrid density-functional theory

(2012) Kamal Sharkas et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment

(2012) Mark A. Watson et al.   Journal of Chemical Theory and Computation

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

(2011) Wanyi Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds: Fluorides, Chlorides, Oxides, and Hydroxides for Be, Mg, and Ca

(2010) Monica Vasiliu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular Charge Transfer with 1-tert-Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures with Calculations

(2010) Sergey I. Druzhinin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The electronic states of pyrimidine studied by VUV photoabsorption and electron energy-loss spectroscopy

(2010) F. Ferreira da Silva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional approximations for charge transfer excitations with intermediate spatial overlap

(2010) Ruifang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics of Light Harvesting in Photosynthesis

(2008) Yuan-Chung Cheng et al.   Annual Review of Physical Chemistry

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

(2008) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS