Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

(2021) Oskar Weser et al.   Journal of Chemical Theory and Computation

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

(2021) Pavel Beran et al.   Journal of Chemical Theory and Computation

Engineering new catalytic activities in enzymes

(2020) Kai Chen et al.   Nature Catalysis

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

(2020) Gautam D. Stroscio et al.   INORGANIC CHEMISTRY

Modern quantum chemistry with [Open]Molcas

(2020) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

(2020) Riddhish Pandharkar et al.   Journal of Physical Chemistry Letters

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

(2019) Chen Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

(2019) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

CO2 Reduction on an Iron-Porphyrin Center: A Computational Study

(2019) Paul A. Davethu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions

(2018) Ewa Pastorczak et al.   Journal of Chemical Theory and Computation

Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin

(2018) Giovanni Li Manni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon Dioxide Reduction by Iron Hangman Porphyrins

(2018) Charles G. Margarit et al.   ORGANOMETALLICS

Catalytic iron-carbene intermediate revealed in a cytochromeccarbene transferase

(2018) Russell D. Lewis et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Positional effects of second-sphere amide pendants on electrochemical CO2 reduction catalyzed by iron porphyrins

(2018) Eva M. Nichols et al.   Chemical Science

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

(2018) Dana Nachtigallová et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions

(2018) Ewa Pastorczak et al.   Journal of Physical Chemistry Letters

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

(2017) Kristine Pierloot et al.   Journal of Chemical Theory and Computation

Electronic Configuration and Ligand Nature of Five-Coordinate Iron Porphyrin Carbene Complexes: An Experimental Study

(2017) Yulong Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

(2016) Quan Manh Phung et al.   Journal of Chemical Theory and Computation

Computation Sheds Insight into Iron Porphyrin Carbenes’ Electronic Structure, Formation, and N–H Insertion Reactivity

(2016) Dina A. Sharon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An efficient matrix product operator representation of the quantum chemical Hamiltonian

(2015) Sebastian Keller et al.   JOURNAL OF CHEMICAL PHYSICS

The ab-initio density matrix renormalization group in practice

(2015) Roberto Olivares-Amaya et al.   JOURNAL OF CHEMICAL PHYSICS

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

Iron Porphyrin Carbenes as Catalytic Intermediates: Structures, Mössbauer and NMR Spectroscopic Properties, and Bonding

(2014) Rahul L. Khade et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Heme Enzyme Structure and Function

(2014) Thomas L. Poulos   CHEMICAL REVIEWS

Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

(2014) Mariusz Radoń   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

(2014) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory

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

Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective

(2012) Md. Ehesan Ali et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

(2011) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Quantum-information analysis of electronic states of different molecular structures

(2011) G. Barcza et al.   PHYSICAL REVIEW A

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS