Even-handed subsystem selection in projection-based embedding

When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis

(2018) Andrew Mahler et al.   JOURNAL OF CHEMICAL PHYSICS

Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems

(2018) Dhabih V. Chulhai et al.   Journal of Chemical Theory and Computation

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

(2018) Jie J. Bao et al.   Journal of Chemical Theory and Computation

Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

(2018) Alon Chapovetsky et al.   ACS Central Science

Embedding for bulk systems using localized atomic orbitals

(2017) F. Libisch et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

(2017) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic active space selection for the similarity transformed equations of motion coupled cluster method

(2017) Achintya Kumar Dutta et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Based Multilevel Hartree–Fock Model

(2017) Sandra Sæther et al.   Journal of Chemical Theory and Computation

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

(2017) Elvira R. Sayfutyarova et al.   Journal of Chemical Theory and Computation

Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT

(2017) Adrien J. Göttle et al.   Chemical Science

Exact density functional and wave function embedding schemes based on orbital localization

(2016) Bence Hégely et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Selection of Active Orbital Spaces

(2016) Christopher J. Stein et al.   Journal of Chemical Theory and Computation

DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins

(2016) Jing Shen et al.   Journal of Physical Chemistry C

Proton-Assisted Reduction of CO2 by Cobalt Aminopyridine Macrocycles

(2016) Alon Chapovetsky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst

(2016) Pengfei Huo et al.   ACS Catalysis

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

(2015) Simon J. Bennie et al.   JOURNAL OF CHEMICAL PHYSICS

Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction

(2015) Mu-Jeng Cheng et al.   Journal of Physical Chemistry C

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

(2014) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

(2014) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Pendant Acid–Base Groups in Molecular Catalysts: H-Bond Promoters or Proton Relays? Mechanisms of the Conversion of CO2 to CO by Electrogenerated Iron(0)Porphyrins Bearing Prepositioned Phenol Functionalities

(2014) Cyrille Costentin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Competition between CO2 Reduction and H2 Evolution on Transition-Metal Electrocatalysts

(2014) Yin-Jia Zhang et al.   ACS Catalysis

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

(2013) Gerald Knizia et al.   Journal of Chemical Theory and Computation

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

(2013) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

(2013) Gino A. DiLabio et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Homogeneous CO2 Reduction by Ni(cyclam) at a Glassy Carbon Electrode

(2012) Jesse D. Froehlich et al.   INORGANIC CHEMISTRY

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

(2012) Cong Liu et al.   Journal of Physical Chemistry C

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

(2012) Gerald Knizia et al.   PHYSICAL REVIEW LETTERS

Efficient exploration of reaction paths via a freezing string method

(2011) Andrew Behn et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamical mean-field theory from a quantum chemical perspective

(2011) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Character for 3d Transition-Metal-Containing Molecules

(2011) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles

(2010) Kevin Leung et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 1. A Density Functional Study of Intermediates

(2010) Ida M. B. Nielsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

Density functional theory for transition metals and transition metal chemistry

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

Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

(2008) Satyender Goel et al.   JOURNAL OF CHEMICAL PHYSICS

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation regions within a localized molecular orbital approach

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Embedded Configuration Interaction Description of CO on Cu(111):  Resolution of the Site Preference Conundrum

(2008) Sahar Sharifzadeh et al.   Journal of Physical Chemistry C