Spin–Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce+, and the Bond Dissociation Energy of CeH+ Proves to Be Challenging for Theory

M06-SX screened-exchange density functional for chemistry and solid-state physics

(2020) Ying Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cerium Cation (Ce+) Reactions with H2, D2, and HD: CeH+ Bond Energy and Mechanistic Insights from Guided Ion Beam and Theoretical Studies

(2020) Maryam Ghiassee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

(2020) Dayou Zhang et al.   Journal of Chemical Theory and Computation

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

(2019) Pragya Verma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene

(2018) Pragya Verma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cerium Metal–Organic Framework for Photocatalysis

(2018) Xin-Ping Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revised M06 density functional for main-group and transition-metal chemistry

(2018) Ying Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

(2018) Laura Gagliardi et al.   JOURNAL OF CHEMICAL PHYSICS

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2

(2017) Zoltan Varga et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

(2017) Ying Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Perspective: Kohn-Sham density functional theory descending a staircase

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

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

Cerium-Hydride Secondary Building Units in a Porous Metal–Organic Framework for Catalytic Hydroboration and Hydrophosphination

(2016) Pengfei Ji et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

Cerium-based metal organic frameworks with UiO-66 architecture: synthesis, properties and redox catalytic activity

(2015) Martin Lammert et al.   CHEMICAL COMMUNICATIONS

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

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

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

(2015) Pragya Verma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

(2015) Haoyu S. Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

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

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Diradical character from the local spin analysis

(2014) Eloy Ramos-Cordoba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

(2013) Jean Paul Malrieu et al.   CHEMICAL REVIEWS

Diradicals

(2013) Manabu Abe   CHEMICAL REVIEWS

The electrochemical behavior of cerium(III/IV) complexes: Thermodynamics, kinetics and applications in synthesis

(2013) Nicholas A. Piro et al.   COORDINATION CHEMISTRY REVIEWS

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

(2013) Sijie Luo et al.   Journal of Chemical Theory and Computation

Parallelization of a multiconfigurational perturbation theory

(2013) Steven Vancoillie et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

(2013) Éric Brémond et al.   THEORETICAL CHEMISTRY ACCOUNTS

Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts

(2013) Marc Steinmetz et al.   ChemistryOpen

How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?

(2012) Sijie Luo et al.   Journal of Chemical Theory and Computation

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds

(2011) Toru Saito et al.   CHEMICAL PHYSICS LETTERS

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

(2011) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Cerium(IV) Ammonium Nitrate as a Catalyst in Organic Synthesis

(2010) Vellaisamy Sridharan et al.   CHEMICAL REVIEWS

Ceria-Based Solid Catalysts for Organic Chemistry

(2010) Laurence Vivier et al.   ChemSusChem

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12

(2010) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Singlet Diradical Character from Experiment

(2010) Kenji Kamada et al.   Journal of Physical Chemistry Letters

Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents

(2010) Sason Shaik et al.   Nature Chemistry

Theoretical studies on the reaction mechanism of alcohol oxidation by high-valent iron-oxo complex of non-heme ligand

(2010) Lin Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Toward improved density functionals for the correlation energy

(2009) Ajit J. Thakkar et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

(2008) Hitoshi Fukui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS