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Constrained Density Functional Theory
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Field dependent CIDNP from photochemically generated radical ion pairs in rigid bichromophoric systems
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Quantum Mechanical Continuum Solvation Models
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Excited States in Solution through Polarizable Embedding
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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
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Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
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Complementarity and internal consistency between magnetic and optical properties for the manganese(II) copper(II) heterodinuclear compound [Mn(Me6-[14]ane-N4)Cu(oxpn)](CF3SO3)2 (Me6-[14]ane-N4 = (.+-.)-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane; oxpn = N,N'-bis(3-aminopropyl)oxamide
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Alternating Ferro- and Antiferromagnetic Interactions in Unusual Copper(II) Chains
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[(μ-OCH3)VO(ma)]2, a Strongly Antiferromagnetic Oxovanadium(IV) Dimer
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Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent
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Solvent Control of Charge Localization in 11-Bond Bridged Dinitroaromatic Radical Anions
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A Flexible All-Atom Model of Dimethyl Sulfoxide for Molecular Dynamics Simulations
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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
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Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer around a Three-State Conical Intersection in Malonaldehyde
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Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory
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Tunneling through Weak Interactions: Comparison of Through-Space-, H-Bond-, and Through-Bond-Mediated Tunneling
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Ultrafast Intersystem Crossing in 9,10-Anthraquinones and Intramolecular Charge Separation in an Anthraquinone-Based Dyad
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On the Foundations of Chemical Reactivity Theory
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Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level
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Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
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Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
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Time-Resolved EPR Studies of Charge Recombination and Triplet-State Formation within Donor−Bridge−Acceptor Molecules Having Wire-Like Oligofluorene Bridges
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Electronic Structural Effects in Self-Exchange Reactions
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Fluorescence Quenching by Photoinduced Electron Transfer in the Zn2+ Sensor Zinpyr-1: A Computational Investigation
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Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling
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Triplet Excitation Energy Transfer with Constrained Density Functional Theory
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Simulation of Solution Phase Electron Transfer in a Compact Donor–Acceptor Dyad
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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
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On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory
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Computational Study of Bridge-Assisted Intervalence Electron Transfer
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Contemporary Issues in Electron Transfer Research
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Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters
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Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations
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Linear Scaling Density Functional Calculations with Gaussian Orbitals
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Understanding Modern Molecular Dynamics: Techniques and Applications
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An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution
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Improved quantum efficiency for electroluminescence in semiconducting polymers
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High electrical conductivity in doped polyacetylene
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Light-emitting diodes based on conjugated polymers
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Spin-dependent exciton formation in π-conjugated compounds
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A digital fluorescent molecular photoswitch
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Extrafluorescent electroluminescence in organic light-emitting devices
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Mechanistic insights into photoplasticity of CdTe
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Anisotropic Singlet Fission in Single Crystalline Hexacene
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Electronic and geometric features controlling the reactivity of Mg-vanadate and V2O5 surfaces toward the initial C–H activation of C1–C3 alkanes – A DFT+U study
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End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency
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Non-Heisenberg magnetism in a quaternary spin-gapless semiconductor
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Oxygen doping and polaron magnetic coupling in Alq3 films
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Mixed-valence realizations of quantum dot cellular automata
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Computational studies of charge transfer in organic solar photovoltaic cells: A review
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A novel fluoroapatite-type phosphor Ca2Y8(BO4)2(SiO4)4F2:Eu3+ with high quantum efficiency and good thermal stability for multimodal applications
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Identification of oxide defects in semiconductor devices: A systematic approach linking DFT to rate equations and experimental evidence
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H-aggregation of the amphiphilic dye TDPI: Photophysical, electrochemical, DFT and SAXS studies
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Effect of substituents on the selective colourimetric sensing of cyanide by para-substituted benzaldehyde-based chemodosimeters – spectral and theoretical studies
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Accelerated discovery of MM ′ XT 2 MXenes for catalysis, electronics, and energy storage using supervised machine learning
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Visible light enhanced thermocatalytic reverse water gas shift reaction via localized surface plasmon resonance of copper nanoparticles
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General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer
inferred← citeshttps://doi.org/10.1021/acs.accounts.1c00525openalex-snapshot
Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems
inferred← citeshttps://doi.org/10.1021/acs.accounts.8b00198openalex-snapshot
Peptides as Bio-Inspired Electronic Materials: An Electrochemical and First-Principles Perspective
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Defect States and Charge Transport in Quantum Dot Solids
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Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries
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Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model
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Four Generations of High-Dimensional Neural Network Potentials
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Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections
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Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
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The Analysis of Electron Densities: From Basics to Emergent Applications
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From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes
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Quantum Chemical Studies of Light Harvesting
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Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
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Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
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Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method
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Ab Initio Modeling of the Photoluminescence of SrCl2:Eu2+─Direct Comparison between Density Functional and Wave Function Theory-Based Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00122openalex-snapshot
First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics
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Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations
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Efficient Method for Modeling Polarons Using Electronic Structure Methods
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Block-Localized Excitation for Excimer Complex and Diabatic Coupling
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Diabatic Many-Body Expansion: Development and Application to Charge-Transfer Reactions
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Quantifying Delocalization and Static Correlation Errors by Imposing (Spin)Population Redistributions through Constraints on Atomic Domains
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00548openalex-snapshot
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
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Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
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Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
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Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States
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Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks
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Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
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Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach
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Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces
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Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory
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Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method
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Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00327openalex-snapshot
A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01248openalex-snapshot
Exploring the Reactivity of Donor–Acceptor Systems through a Combined Conceptual and Constrained DFT Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00467openalex-snapshot
A Constraint-Based Orbital-Optimized Excited State Method (COOX)
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01509openalex-snapshot
Direct Unconstrained Optimization of Excited States in Density Functional Theory
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Diabatic States of Charge Transfer with Constrained Charge Equilibration
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01627openalex-snapshot
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory
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Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00429openalex-snapshot
Orbital Optimization in the Active Space Decomposition Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00930openalex-snapshot
Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01029openalex-snapshot
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01064openalex-snapshot
Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01371openalex-snapshot
A Restriction-Based Configuration Interaction Approach Based on LC-DFTB: An Efficient Method for Field-Induced Charge Transfer in Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01734openalex-snapshot
Marcus Theory and The Condon Approximation Revisited II: The Horror of Triplet Energy Transfer
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00126openalex-snapshot
Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00155openalex-snapshot
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00426openalex-snapshot
Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00815openalex-snapshot
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01085openalex-snapshot
Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01161openalex-snapshot
Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method ΔSCF Quasi-Adiabatic States
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00107openalex-snapshot
Constrained Multipole Moment Density Functional Theory for the Frozen Contribution in Non-Covalent Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00124openalex-snapshot
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00133openalex-snapshot
A Local Charge State Fixation Approach for Resolving Charge-Flow Problems in Reorganization Energy Calculations of Electron Transfer in Donor–Bridge–Acceptor Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00161openalex-snapshot
FR-TO ΔSCF: A Robust and Systematic Framework for Core Excitations
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00443openalex-snapshot
General Expression for Vibronic Coupling in Proton-Coupled Energy Transfer
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00787openalex-snapshot
Charge Transport in Solvated Donor–Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00088openalex-snapshot
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00171openalex-snapshot
An Ab Initio Exciton Model Including Charge-Transfer Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00362openalex-snapshot
Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00963openalex-snapshot
Excitation Number: Characterizing Multiply Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00994openalex-snapshot
Simple Models for Difficult Electronic Excitations
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01256openalex-snapshot
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00957openalex-snapshot
Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01211openalex-snapshot
Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00281openalex-snapshot
Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions
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.9b00530openalex-snapshot
Density Functional Extension to Excited-State Mean-Field Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05719openalex-snapshot
How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c07236openalex-snapshot
Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission
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