An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
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November 1998 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
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June 2015 |
Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies
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October 2016 |
A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields
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January 2005 |
Efficient first-principles electronic dynamics
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May 2011 |
Time-dependent non-equilibrium dielectric response in QM/continuum approaches
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January 2015 |
Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI
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February 2017 |
Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle
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December 2016 |
An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
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February 2013 |
Ueber die Isomerie der Formylphenylessigester
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January 1896 |
I. Studien über Tautomerie, insbesondere an einem semicyklischen 1,3-Diketon der Pentamethylenreihe
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January 1903 |
Solvent effects in organic chemistry — recent developments
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November 1988 |
Solvent effects on reaction rates
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January 1985 |
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
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November 1994 |
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
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August 1999 |
Quantum Mechanical Continuum Solvation Models
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August 2005 |
The COSMO and COSMO-RS solvation models: The COSMO and COSMO-RS solvation models
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April 2011 |
Modeling environment effects on spectroscopies through QM/classical models
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January 2013 |
Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
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January 1996 |
QM/MM: what have we learned, where are we, and where do we go from here?
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July 2006 |
QM/MM Methods for Biomolecular Systems
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January 2009 |
An effective fragment method for modeling solvent effects in quantum mechanical calculations
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August 1996 |
QM/MM Boundaries Across Covalent Bonds: A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method
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July 2000 |
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
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June 2009 |
Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation
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March 2014 |
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding
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January 2015 |
Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
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October 2016 |
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
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July 2016 |
Dynamical fluctuating charge force fields: Application to liquid water
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October 1994 |
Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides
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January 1996 |
Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation
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September 2011 |
Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian
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October 2012 |
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model
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October 2012 |
Chromophore–Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein
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September 2015 |
Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
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March 2011 |
The Fenna-Matthews-Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description
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July 2014 |
Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation
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October 2012 |
Simulating Electron Dynamics in Polarizable Environments
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August 2017 |
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
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April 2007 |
Real time propagation of the exact two component time-dependent density functional theory
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September 2016 |
Molecular polarizabilities calculated with a modified dipole interaction
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August 1981 |
Molecular and Atomic Polarizabilities: Thole's Model Revisited
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April 1998 |
Development of Polarizable Models for Molecular Mechanical Calculations I: Parameterization of Atomic Polarizability
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March 2011 |
Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
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April 2016 |
Picosecond solvation dynamics of coumarin 153: The importance of molecular aspects of solvation
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June 1987 |
On the (uninteresting) dependence of the absorption and emission transition moments of coumarin 153 on solvent
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January 1998 |
Ultrafast strokes shift and excited-state transient absorption of coumarin 153 in solution
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June 1997 |
Subpicosecond Measurements of Polar Solvation Dynamics: Coumarin 153 Revisited
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November 1995 |
Polar solvation dynamics of polyatomic solutes: Simulation studies in acetonitrile and methanol
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August 1995 |
Dipole Solvation in Nondipolar Solvents: Experimental Studies of Reorganization Energies and Solvation Dynamics †
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January 1996 |
Time-Dependent Density Functional Theory Investigation of the Ground and Excited States of Coumarins 102, 152, 153, and 343
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December 2002 |
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
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August 2006 |
Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations
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January 1999 |
Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells
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June 2007 |
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
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October 1991 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
The influence of polarization functions on molecular orbital hydrogenation energies
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January 1973 |
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
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October 1982 |
TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes
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June 2012 |
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153
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January 2007 |
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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May 1995 |
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
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January 2000 |
Comparison of multiple Amber force fields and development of improved protein backbone parameters
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November 2006 |
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants
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July 2016 |
Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?
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November 2016 |
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
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May 2017 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin
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November 2016 |
Conical intersection dynamics of the primary photoisomerization event in vision
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September 2010 |
Wavelength Dependent Cis-Trans Isomerization in Vision †
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November 2001 |
Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization
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August 2000 |
Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry
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April 2007 |
Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
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March 2005 |
Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods
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October 2005 |
Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)
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December 2012 |
General theory for environmental effects on (vertical) electronic excitation energies
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October 2016 |
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
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March 2006 |
Practical computation of electronic excitation in solution: vertical excitation model
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January 2011 |