Correcting density-driven errors in projection-based embedding

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

(2016) Simon J. Bennie et al.   Journal of Chemical Theory and Computation

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

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

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

Structural Progression in Clusters of Ionized Water, (H2O)n=1–5+

(2015) Jonathan D. Herr et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

(2015) Taylor A. Barnes et al.   Journal of Physical Chemistry C

Improved DFT Potential Energy Surfaces via Improved Densities

(2015) Min-Cheol Kim et al.   Journal of Physical Chemistry Letters

Computational study of adsorption of cobalt on benzene and coronene

(2015) Martina Stella et al.   MOLECULAR PHYSICS

Ions in solution: Density corrected density functional theory (DC-DFT)

(2014) Min-Cheol Kim 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

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies

(2013) Benjamin Helmich et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate basis set truncation for wavefunction embedding

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

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger 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

Dynamics and structural changes of small water clusters on ionization

(2013) Han Myoung Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and Bonding in Ionized Water Clusters

(2013) Hainam Do et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton transfer or hemibonding? The structure and stability of radical cation clusters

(2013) Hainam Do et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The orbital-specific-virtual local coupled cluster singles and doubles method

(2012) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Local explicitly correlated second- and third-order Møller–Plesset perturbation theory with pair natural orbitals

(2012) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

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

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

(2012) Christine Krause et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

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

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A Density Functional Theory for Studying Ionization Processes in Water Clusters

(2010) Ester Livshits et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Dimer Cation: Density Functional Theory vs Ab Initio Theory

(2009) Han Myoung Lee et al.   Journal of Chemical Theory and Computation

Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

(2009) Qianyi Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interactions of Cl−and OH Radical in Aqueous Solution

(2009) Marat Valiev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic Study of the Ion−Radical H-Bond in H4O2+†

(2009) George H. Gardenier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

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

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Molecular Dynamics Study of the Solvated OHCl−Complex: Implications for the Atmospheric Oxidation of Chloride Anion to Molecular Chlorine

(2008) Raffaella D’Auria et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Structure of the Water Dimer Cation

(2008) Piotr A. Pieniazek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY