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Subsystem density‐functional theory

https://doi.org/10.1002/wcms.1175
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Link between the kinetic‐ and exchange‐energy functionals in the generalized gradient approximation
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Generalization of the Kohn–Sham equations with constrained electron density formalism and its time‐dependent response theory formulation
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Orbital‐free effective embedding potential: Density‐matrix functional theory case
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Spin in density‐functional theory
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Time-Dependent Density Functional Theory
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Orbital-Free Embedding Effective Potential in Analytically Solvable Cases
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Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory
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Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente
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Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory
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Born–Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals
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On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
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Picosecond-photodichroism studies of the transient states in Rhodopseudomonas sphaeroides reaction centers at 5 K. Effects of electron transfer on the six bacteriochlorin pigments
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Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules
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Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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Development of a Kohn-Sham like potential in the self-consistent atomic deformation model
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Density-functional theory of atoms and molecules
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Progress in the development of exchange-correlation functionals
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Applied density functional theory and the deMon codes 1964–2004
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Kinetics and energetics of electron transfer in reaction centers of the photosynthetic bacterium Roseiflexus castenholzii
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Potential-energy surfaces of local excited states from subsystem- and selective Kohn–Sham-TDDFT
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Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
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Issues and challenges in orbital-free density functional calculations
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Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals
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Density functional embedding for molecular systems
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Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
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Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential
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Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
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Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
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Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment
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Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials
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Application of the DFT-based embedding scheme using an explicit functional of the kinetic energy to determine the spin density of Mg+ embedded in Ne and Ar matrices
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Fragment molecular orbital method: an approximate computational method for large molecules
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Implementation of time-dependent density functional response equations
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Kinetic energy density functionals for non-periodic systems
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The calculation of atomic fields
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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Constrained Density Functional Theory
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Quantum Mechanical Continuum Solvation Models
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Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites
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A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings
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The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment
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Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
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Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
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Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
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A Simple, Exact Density-Functional-Theory Embedding Scheme
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Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory
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Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations
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State-Specific Embedding Potentials for Excitation-Energy Calculations
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Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory
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Density Functional Partition Theory with Fractional Occupations
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Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
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Ground States, Excited States, and Metal−Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field Study
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Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach
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Frozen density functional approach for ab initio calculations of solvated molecules
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Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
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Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases: An Interplay between Electrostatic and Electron Density Overlap Effects
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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
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Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study
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Ab Initio QM/MM Simulation with Proper Sampling: “First Principle” Calculations of the Free Energy of the Autodissociation of Water in Aqueous Solution
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π-Stacking Behavior of Selected Nitrogen-Containing PAHs
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151
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Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism
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Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases
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Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
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Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
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Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
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Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance
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Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments
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Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects
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Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory
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NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations
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Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore
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ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition
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Rates of primary electron transfer in photosynthetic reaction centres and their mechanistic implications
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Kinetic energy functionals from the Kohn–Sham potential
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How well can new-generation density functional methods describe stacking interactions in biological systems?
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Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
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Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
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First-principles calculation of electronic spectra of light-harvesting complex II
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Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case
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First-principles simulation of the absorption bands of fluorenone in zeolite L
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Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
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Can optimized effective potentials be determined uniquely?
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Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning
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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
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A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
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Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes
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Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities
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A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities
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Theory for the Forces between Closed-Shell Atoms and Molecules
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Study of the electron gas approximation
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The merits of the frozen-density embedding scheme to model solvatochromic shifts
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Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding
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Orbital-free embedding applied to the calculation of induced dipole moments in CO2⋯X (X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes
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Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory
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On the electron leak problem in orbital-free embedding calculations
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Optimized effective potentials yielding Hartree–Fock energies and densities
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Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
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Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
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Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
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Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit
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Numerically stable optimized effective potential method with balanced Gaussian basis sets
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Optimized effective potential method: Is it possible to obtain an accurate representation of the response function for finite orbital basis sets?
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Hybridab initioKohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
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Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory
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Relation between exchange-only optimized potential and Kohn–Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions
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A subsystem density-functional theory approach for the quantum chemical treatment of proteins
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Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
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Fully nonlocal kinetic energy density functionals: A proposal and a general assessment for atomic systems
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Orbital-free effective embedding potential at nuclear cusps
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Optimized effective potentials from arbitrary basis sets
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An inversion technique for the calculation of embedding potentials
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Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density
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On the calculation of general response properties in subsystem density functional theory
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A density-division embedding potential inversion technique
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The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
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Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
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Embedding theory for excited states
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Exact nonadditive kinetic potentials for embedded density functional theory
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Frozen density embedding with hybrid functionals
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Quantum mechanical embedding theory based on a unique embedding potential
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Embedded density functional theory for covalently bonded and strongly interacting subsystems
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Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]
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Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” [J. Chem. Phys. 135, 027101 (2011)]
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Self-consistency in frozen-density embedding theory based calculations
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Potential-functional embedding theory for molecules and materials
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Modelling charge transfer reactions with the frozen density embedding formalism
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Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding
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Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01980openalex-snapshot
Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac–Kohn–Sham Theory: Solvation of Lead Halides
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00051openalex-snapshot
Patching the Exchange-Correlation Potential in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00398openalex-snapshot
Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00590openalex-snapshot
Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00685openalex-snapshot
Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01010openalex-snapshot
Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01011openalex-snapshot
Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01050openalex-snapshot
Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01065openalex-snapshot
Embedded Mean-Field Theory with Block-Orthogonalized Partitioning
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00073openalex-snapshot
Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01152openalex-snapshot
Optimizing Effective Potentials via Gradient-Enhanced Surrogates for Quantum Embedding
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01158openalex-snapshot
State-Averaged Density Matrix Embedding Theory for Local Excitations
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01302openalex-snapshot
Dielectric-Screened Functionals for Cis–Trans Excitation Energies of Solvated Azobenzene Derivatives: Screening Trends in Comparison with Experiment and Published GW/BSE Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00034openalex-snapshot
Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00260openalex-snapshot
Multilevel Approaches within the Local Pair Natural Orbital Framework
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00689openalex-snapshot
Density-Based Multilevel Hartree–Fock Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00931openalex-snapshot
Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01144openalex-snapshot
Embedded Multireference Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01154openalex-snapshot
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00201openalex-snapshot
Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00471openalex-snapshot
Embedded Cluster Density Approximation for Exchange–Correlation Energy: A Natural Extension of the Local Density Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00475openalex-snapshot
Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00717openalex-snapshot
Potential Functional Embedding Theory with an Improved Kohn–Sham Inversion Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00990openalex-snapshot
Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01009openalex-snapshot
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01199openalex-snapshot
Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01214openalex-snapshot
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01263openalex-snapshot
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00063openalex-snapshot
Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00472openalex-snapshot
Polarizable Frozen Density Embedding with External Orthogonalization
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00529openalex-snapshot
Bootstrap Embedding for Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00571openalex-snapshot
Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00933openalex-snapshot
Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01152openalex-snapshot
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01185openalex-snapshot
Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c03596openalex-snapshot
Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08204openalex-snapshot
Partition Analysis for Density-Functional Tight-Binding
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c00164openalex-snapshot
Embedding Quantum Statistical Excitations in a Classical Force Field
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01467openalex-snapshot
Understanding the Relation between Structural and Spectral Properties of Light-Harvesting Complex II
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c03821openalex-snapshot
Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05384openalex-snapshot
Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06965openalex-snapshot
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c07686openalex-snapshot
Particle-Breaking Hartree–Fock Theory for Open Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00119openalex-snapshot
Local Potentials Reconstructed within Linearly Independent Product Basis Sets of Increasing Size
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02283openalex-snapshot
Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02540openalex-snapshot
Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04591openalex-snapshot
Coupled-Cluster Density-Based Many-Body Expansion
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c06194openalex-snapshot
Detangling Solvatochromic Effects by the Effective Fragment Potential Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c07231openalex-snapshot
Particle-Breaking Unrestricted Hartree–Fock Theory for Open Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02851openalex-snapshot
Dissociation Energies via Embedding Techniques
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b05644openalex-snapshot
Ground-State Electronic Structure of RC-LH1 and LH2 Pigment Assemblies of Purple Bacteria via the EBF-MO Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c00810openalex-snapshot
Time-Dependent Particle-Breaking Hartree–Fock Model for Electronically Open Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02433openalex-snapshot
Employing Frozen-Density Embedding to Tackle Local Perturbations in Two-Dimensional Periodic Molecular Environments
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02937openalex-snapshot
Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02956openalex-snapshot
How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry─A Tutorial
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02969openalex-snapshot
Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03307openalex-snapshot
DIALECT, a Software Package for Exciton Spectra and Dynamics in Large Molecular Assemblies from Weak to Strong Light–Matter Coupling Regimes
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03752openalex-snapshot
A Subsystem Perspective on Vibrational Coupled Cluster Response Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00163openalex-snapshot
Subsystem Analysis for the Fragment Molecular Orbital Method and Its Application to Protein–Ligand Binding in Solution
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12000openalex-snapshot
Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00621openalex-snapshot
Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05618openalex-snapshot
Electronic Communication as a Transferable Property of Molecular Bridges?
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c07639openalex-snapshot
Which Physical Phenomena Determine the Ionization Potential of Liquid Water?
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c08721openalex-snapshot
Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05206openalex-snapshot
Assessing Molecular Dynamics Simulations with Solvatochromism Modeling
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b02071openalex-snapshot
Intermolecular Modes between LH2 Bacteriochlorophylls and Protein Residues: The Effect on the Excitation Energies
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c10303openalex-snapshot
Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c07730openalex-snapshot
Nonfused Dimethoxybenzene Electron Acceptors in Organic Solar Cells: From Molecular Design to Structure–Performance Relationship
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c00933openalex-snapshot
Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00752openalex-snapshot
Inverse Kohn–Sham Density Functional Theory: Progress and Challenges
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c04023openalex-snapshot
The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c00982openalex-snapshot
Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01875openalex-snapshot
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00464openalex-snapshot
Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b00597openalex-snapshot
Dissociative Adsorption of O2 on Al(111): The Role of Orientational Degrees of Freedom
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02212openalex-snapshot
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02788openalex-snapshot
Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01926openalex-snapshot
Semilocal Pauli–Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b03054openalex-snapshot
Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions
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