Subsystem density-functional theory: A reliable tool for spin-density based properties

Article Chemistry, Physical

Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations

Robert S. Tress et al.

Summary: In this work, a modified frozen density embedding method is proposed to reduce charge spill-out and improve the consistency of calculations by adding all-electron pseudopotentials.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Article Chemistry, Physical

Solvation Free Energies in Subsystem Density Functional Theory

Moritz Bensberg et al.

Summary: The accurate description of solvent effects is crucial for many chemical processes. In this study, we propose a hybrid approach based on subsystem density functional theory and continuum solvation schemes for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions. Our model incorporates consistent subsystem decomposition for transferability and demonstrates good scalability for increasing numbers of subsystems. By comparing the resulting free energies to experimental data, we show that our hybrid model accurately reproduces reaction barriers and energies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Article Chemistry, Physical

The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory

Johannes Toelle et al.

Summary: This Perspective article outlines the theoretical foundations and commonly used practical realizations of photoinduced processes in multichromophoric systems using the subsystem time-dependent density functional theory (sTDDFT). The article also discusses the benefits of recent developments, open issues, prospective applications, and possible methodological developments in the field of sTDDFT.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Review Physics, Atomic, Molecular & Chemical

Photo-CIDNP in Solid State

Joerg Matysik et al.

Summary: Photo-CIDNP is a phenomenon of nuclear polarization created by the spin-chemical evolution of spin-correlated radical pairs, which can occur in gases, liquids, and solids. The solid-state photo-CIDNP effect observed under magic-angle spinning has led to the development of photo-CIDNP MAS NMR as an analytical method.

APPLIED MAGNETIC RESONANCE (2022)

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Article Chemistry, Physical

Robust ?SCF calculations with direct energy functional minimization methods and STEP for molecules and materials

Chandan Kumar et al.

Summary: In this study, the direct energy functional minimization method using the orbital transformation (OT) scheme in the program package CP2K was employed to investigate the delta self-consistent field (delta SCF) method. The results showed that the OT scheme provides a smooth and robust SCF convergence for all investigated excitation energies and (non-)periodic systems.

JOURNAL OF CHEMICAL PHYSICS (2022)

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Review Chemistry, Multidisciplinary

Improving Results by Improving Densities: Density-Corrected Density Functional Theory

Eunji Sim et al.

Summary: Density functional theory (DFT) has been widely used in the fields of chemistry and materials science, providing useful accuracy by approximating the unknown exchange-correlation energy. Density-corrected DFT studies the relative contributions to total energy error and can significantly improve performance in certain cases.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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Article Chemistry, Physical

Multi-state formulation of the frozen-density embedding quasi-diabatization approach

Patrick Eschenbach et al.

Summary: A new multi-state implementation method was developed to calculate the ground and excited state spin-density distributions and excitation energies at a lower computational cost compared to correlated wave function methods. Additionally, a series of approximate computational schemes were proposed to further decrease the overall computational cost and systematically converge to the full solution. This methodology enables computational studies on spin-density distributions and related properties for large molecular systems of biochemical interest.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Combining wavefunction frozen-density embedding with one-dimensional periodicity

Karin Fink et al.

Summary: The combination of wavefunction frozen-density embedding (FDE) with periodic repetition in one dimension is used in the KOALA program for molecular systems. This method allows for the calculation of local properties in condensed molecular systems by explicitly computing the electron density of the active subsystem. However, it does not yield orbital band structure, limiting its applicability to systems with metallic bonding.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems

Momir Malis et al.

Summary: A new approach combining subsystem density embedding with the variational delta self-consistent field has been introduced, offering extended capabilities for excited-electronic-state calculations. Application of this approach on full-atomic nonadiabatic dynamics of a solvated diimide system has shown comparable accuracy in a shorter simulation time compared to conventional methods, opening up new possibilities for efficient simulation of nonadiabatic processes in the condensed phase, particularly for liquids.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Physical

Spin contamination in MP2 and CC2, a surprising issue

Marios-Petros Kitsaras et al.

Summary: The study reveals that using the same calculation strategy in closed-shell molecules leads to spin contamination, while for open-shell systems, results surprisingly show stronger contamination even at correlated levels, despite electron correlation's role in reducing spin contamination.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as well as of Purple Bacteria

Denis G. Artiukhin et al.

Summary: In this study, hinge-type molecular models for electron donors in reaction centers of Photosystems I and II and purple bacteria were investigated using a two-state computational approach based on frozen-density embedding (FDE). The calculated spin density distributions were in good agreement with experimental results and demonstrated high sensitivity to changes in the relative orientation of cofactors and amino acid protonation states. This validation of previously proposed hinge-type models provides insights into possible protonation states of axial histidine molecules.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

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Article Chemistry, Physical

Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals

Anja Massolle et al.

Summary: The study proposes a method to correct magnetic exchange coupling constants in subsystem density-functional theory, demonstrating significant improvement in the results and computational efficiency by evaluating the total-system kinetic energy from a set of approximate supersystem orbitals. The coupling constants calculated in this way are more robust to changes in the exchange-correlation functional, but there is also a significant basis-set dependence in the results from orthogonalized sDFT.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Inverse Kohn-Sham Density Functional Theory: Progress and Challenges

Yuming Shi et al.

Summary: Inverse Kohn-Sham (iKS) methods are necessary for understanding the mapping between densities and potentials in density functional theory. They can aid in building exchange-correlation functionals and density-based embedding techniques. Numerical iKS problems are challenging, with the Wu-Yang method (WY) and partial differential equation constrained optimization (PDE-CO) being practical approaches, but limited by finite basis sets.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Lessons from intramolecular singlet fission with covalently bound chromophores

Nadezhda V. Korovina et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

Alberto Baiardi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Absolutely Localized Projection-Based Embedding for Excited States

Xuelan Wen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Chemistry, Physical

Analysis of environment response effects on excitation energies within subsystem-based time-dependent density-functional theory

Linus Scholz et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)

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Article Chemistry, Physical

Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response

Niklas Niemeyer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Chemistry, Physical

Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles

Denis G. Artiukhin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

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Article Chemistry, Physical

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer

Yuezhi Mao et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

Johannes Toelle et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Exact subsystem time-dependent density-functional theory

Johannes Toelle et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

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Article Chemistry, Physical

Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

Johannes Toelle et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

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Article Chemistry, Physical

Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals

Yuezhi Mao et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

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Article Chemistry, Physical

OpenMolcas: From Source Code to Insight

Ignacio Fdez Galvan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

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Article Chemistry, Physical

The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study

Xinwei Guo et al.

CHEMICAL PHYSICS LETTERS (2018)

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Article Chemistry, Physical

Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase

Lili Cao et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)

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Article Chemistry, Physical

Low-lying excited states by constrained DFT

Pablo Ramos et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Xing Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations

Denis G. Artiukhin et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

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

Dhabih V. Chulhai et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Multidisciplinary

SERENITY: A Subsystem Quantum Chemistry Program

Jan P. Unsleber et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)

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Article Chemistry, Inorganic & Nuclear

Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory

Gregoire David et al.

INORGANIC CHEMISTRY (2018)

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Article Chemistry, Physical

Accurate embedding through potential reconstruction: A comparison of different strategies

David Schnieders et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study

Kevin Klahr et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Physical

Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies

Albrecht Goez et al.

MOLECULAR PHYSICS (2017)

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Article Chemistry, Physical

Correcting density-driven errors in projection-based embedding

Robert C. R. Pennifold et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

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Article Chemistry, Physical

Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations

Naoki Nakatani et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

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Article Chemistry, Physical

Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization

Dhabih V. Chulhai et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

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Article Biochemistry & Molecular Biology

Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models

Denis G. Artiukhin et al.

PHOTOCHEMISTRY AND PHOTOBIOLOGY (2017)

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Article Chemistry, Physical

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

Masayoshi Nakano et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

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Article Chemistry, Physical

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

Alessandro Genova et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

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Article Chemistry, Physical

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

Stefan Prager et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

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Article Chemistry, Physical

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

Bence Hegely et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

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Article Chemistry, Physical

Wave Function Frozen-Density Embedding: Coupled Excitations

Sebastian Hofener et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Physical

Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method

Albrecht Goez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Physical

Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory

Toru Shiozaki et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Physical

Multistate Density Functional Theory for Effective Diabatic Electronic Coupling

Haisheng Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

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Article Chemistry, Physical

Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies

Thomas Dresselhaus et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

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Article Chemistry, Physical

The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets

Maria Fumanal et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

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Article Chemistry, Physical

π-Stacked structure of thiadiazolo-fused benzotriazinyl radical: Crystal structure and magnetic properties

Youhei Miura et al.

CHEMICAL PHYSICS LETTERS (2015)

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Review Chemistry, Multidisciplinary

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Elizabeth Brunk et al.

CHEMICAL REVIEWS (2015)

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Article Chemistry, Physical

The ab-initio density matrix renormalization group in practice

Roberto Olivares-Amaya et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

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Article Chemistry, Physical

Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

Michael G. Mavros et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

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Article Chemistry, Physical

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions

Pablo Ramos et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

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Article Chemistry, Physical

Beyond Shockley-Queisser: Molecular Approaches to High-Efficiency Photovoltaics

Murad J. Y. Tayebjee et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

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Article Chemistry, Physical

Improved DFT Potential Energy Surfaces via Improved Densities

Min-Cheol Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

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Article Chemistry, Physical

An efficient initial guess formation of broken-symmetry solutions by using localized natural orbitals

Mitsuo Shoji et al.

CHEMICAL PHYSICS LETTERS (2014)

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Article Chemistry, Physical

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

Min-Cheol Kim et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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Article Chemistry, Physical

Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group

Yuki Kurashige et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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Article Chemistry, Physical

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Adam Kubas et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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Article Chemistry, Physical

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Sandra Luber et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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Article Chemistry, Physical

Describing long-range charge-separation processes with subsystem density-functional theory

Alisa Solovyeva et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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Article Chemistry, Physical

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems

Pablo Ramos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Article Chemistry, Physical

Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases

Tran Nguyen Lan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Article Chemistry, Physical

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Albrecht Goez et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

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Review Chemistry, Multidisciplinary

Subsystem density-functional theory

Christoph R. Jacob et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

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Article Chemistry, Physical

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

Sebastian Hofener et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

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Article Chemistry, Physical

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Michele Pavanello et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

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Article Chemistry, Physical

State-Specific Embedding Potentials for Excitation-Energy Calculations

Csaba Daday et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

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Article Chemistry, Physical

Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

Karin Kiewisch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

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Article Chemistry, Physical

Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key

Ruslan Kevorkyants et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

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Review Chemistry, Multidisciplinary

Constrained Density Functional Theory

Benjamin Kaduk et al.

CHEMICAL REVIEWS (2012)

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Review Chemistry, Physical

Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems

Carolin Koenig et al.

CHEMPHYSCHEM (2012)

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Article Chemistry, Physical

Calculation of electronic excitations using wave-function in wave-function frozen-density embedding

Sebastian Hofener et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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Article Chemistry, Physical

Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

Alisa Solovyeva et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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Article Chemistry, Physical

Accurate ab Initio Spin Densities

Katharina Boguslawski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

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Article Chemistry, Physical

The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)2H• with X = O, NH, and CH2

Alessandro Cembran et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

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Article Chemistry, Physical

A Simple, Exact Density-Functional-Theory Embedding Scheme

Frederick R. Manby et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

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Article Chemistry, Physical

Thermodynamic Limit of Exciton Fission Solar Cell Efficiency

Murad J. Y. Tayebjee et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

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Article Chemistry, Multidisciplinary

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

Marcus D. Hanwell et al.

JOURNAL OF CHEMINFORMATICS (2012)

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Review Chemistry, Physical

The Density Matrix Renormalization Group in Quantum Chemistry

Garnet Kin-Lic Chan et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)

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Review Chemistry, Multidisciplinary

Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets

J. J. Novoa et al.

CHEMICAL SOCIETY REVIEWS (2011)

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Review Chemistry, Physical

Forster Energy Transfer Theory as Reflected in the Structures of Photosynthetic Light-Harvesting Systems

Melih Sener et al.

CHEMPHYSCHEM (2011)

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Article Chemistry, Physical

Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations

Claudio Greco et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)

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Article Chemistry, Physical

The CASSCF Method: A Perspective and Commentary

Jeppe Olsen

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)

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Article Chemistry, Physical

Modelling charge transfer reactions with the frozen density embedding formalism

Michele Pavanello et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

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Article Chemistry, Physical

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Yuki Kurashige et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

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Article Chemistry, Physical

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Moller-Plesset perturbation theory

Ugur Bozkaya et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

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Article Chemistry, Physical

Quantum mechanical embedding theory based on a unique embedding potential

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

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Article Chemistry, Physical

Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives

Jordan J. Phillips et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

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Article Chemistry, Physical

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors

Seth Difley et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Article Chemistry, Physical

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment

Georgios Fradelos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Article Chemistry, Physical

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

Katharina Boguslawski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Article Multidisciplinary Sciences

Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å

Yasufumi Umena et al.

NATURE (2011)

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Review Chemistry, Physical

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

Troy Van Voorhis et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

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Review Chemistry, Multidisciplinary

Singlet Fission

Millicent B. Smith et al.

CHEMICAL REVIEWS (2010)

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Article Chemistry, Physical

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

Samuel Fux et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Article Chemistry, Physical

Exact nonadditive kinetic potentials for embedded density functional theory

Jason D. Goodpaster et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Article Chemistry, Physical

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

Simone Kossmann et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

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Article Chemistry, Physical

Electronic Structure of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

Mariusz Radon et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

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Article Chemistry, Physical

The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

Konrad Heinrich Marti et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)

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Article Chemistry, Inorganic & Nuclear

Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Maylis Orio et al.

INORGANIC CHEMISTRY (2009)

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Article Chemistry, Physical

Restrained Optimization of Broken-Symmetry Determinants

Carmen Herrmann et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)

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Article Chemistry, Physical

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

Florian Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Article Chemistry, Physical

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

Qin Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Article Chemistry, Physical

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

Andreas W. Gotz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Review Chemistry, Physical

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

Frank Neese et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Article Chemistry, Physical

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

Alessandro Cembran et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Article Chemistry, Physical

An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane

Lingchun Song et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Article Chemistry, Physical

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

Andrei Ipatov et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)

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Review Plant Sciences

Theory of excitation energy transfer: from structure to function

Thomas Renger

PHOTOSYNTHESIS RESEARCH (2009)

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Article Chemistry, Physical

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

Christoph R. Jacob et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Article Chemistry, Physical

An inversion technique for the calculation of embedding potentials

O. Roncero et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Article Chemistry, Physical

Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Moller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches

Ambili S. Menon et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

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Article Chemistry, Physical

Configuration interaction based on constrained density functional theory: A multireference method

Qin Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Review Chemistry, Physical

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

Rustarn Z. Khaliullin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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