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Mechanism for decay and spontaneous radiative decay constants of the lowest‐lying attractive excited states of Ne 2 , Ar 2 , and Kr 2
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Pyrene Excimer Signaling Molecular Beacons for Probing Nucleic Acids
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A method for measuring membrane microviscosity using pyrene excimer formation. Application to human erythrocyte ghosts
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A Pyrene-Labeled G-Quadruplex Oligonucleotide as a Fluorescent Probe for Potassium Ion Detection in Biological Applications
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Potential analytical applications of differential fluorescence quenching: pyrene monomer and excimer emissions as sensors for electron deficient molecules
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Calculation of Couplings and Energy-Transfer Pathways between the Pigments of LH2 by the ab Initio Transition Density Cube Method
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Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
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An Ab Initio Exciton Model Including Charge-Transfer Excited States
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The lowest energy Frenkel and charge-transfer excitons in quasi-one-dimensional structures: application to MePTCDI and PTCDA crystals
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Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
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Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
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Many‐body symmetry‐adapted perturbation theory of intermolecular interactions. H 2 O and HF dimers
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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On the calculation of bonding energies by the Hartree Fock Slater method: I. The transition state method
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October 1977 |
A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method
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A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al 4 CO and Al 4 NH 3
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Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer
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Energy decomposition analysis of covalent bonds and intermolecular interactions
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Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme
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Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
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Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies
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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
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Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials
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Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
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An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals
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Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
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Energy decomposition analysis in an adiabatic picture
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Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions
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Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
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New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
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Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
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Role of Excitonic Coupling and Charge-Transfer States in the Absorption and CD Spectra of Adenine-Based Oligonucleotides Investigated through QM/MM Simulations
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Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
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Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
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Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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Toward a systematic molecular orbital theory for excited states
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Implementation of time-dependent density functional response equations
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Time-dependent density-functional theory for molecules and molecular solids
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An efficient self-consistent field method for large systems of weakly interacting components
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Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations
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Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
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Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Ab Initio Calculations on the Electronically Excited States of Small Helium Clusters
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Vibrational quenching of excitonic splittings in H-bonded molecular dimers: The electronic Davydov splittings cannot match experiment
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Vibrational quenching of excitonic splittings in H-bonded molecular dimers: Adiabatic description and effective mode approximation
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Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer
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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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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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Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
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Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects
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Electron Donation in the Water-Water Hydrogen Bond
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Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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Theoretical Studies of Transannular Interactions. I. Benzene Excimer Fluorescence and the Singlet States of the Paracyclophanes
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A new mixing of Hartree–Fock and local density‐functional theories
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Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer
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Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
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Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
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On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
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