Nonreactive Dynamics in Solution: The Emerging Molecular View of Solvation Dynamics and Vibrational Relaxation
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January 1996 |
Chromophore-Solvent Dynamics
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October 1996 |
Reorientation-induced Stokes shifts caused by directional interactions in electronic spectroscopy: Fast dynamics of poly(methyl methacrylate)
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May 2019 |
Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences
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September 2020 |
Characterization of spectral diffusion from two-dimensional line shapes
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August 2006 |
Coherent Two-Dimensional Optical Spectroscopy
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April 2008 |
Quantum Coherence Enabled Determination of the Energy Landscape in Light-Harvesting Complex II
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December 2009 |
Static and Dynamic Disorder in Bacterial Light-Harvesting Complex LH2: A 2DES Simulation Study
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June 2014 |
Broadband Transient Absorption and Two-Dimensional Electronic Spectroscopy of Methylene Blue
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August 2015 |
Experimental Implementations of Two-Dimensional Fourier Transform Electronic Spectroscopy
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April 2015 |
Methylene Blue Exciton States Steer Nonradiative Relaxation: Ultrafast Spectroscopy of Methylene Blue Dimer
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January 2016 |
Ultrafast Solvation Dynamics and Vibrational Coherences of Halogenated Boron-Dipyrromethene Derivatives Revealed through Two-Dimensional Electronic Spectroscopy
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October 2017 |
Coherent electronic and nuclear dynamics in a rhodamine heterodimer–DNA supramolecular complex
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January 2017 |
Two-Dimensional Electronic Spectroscopy Reveals Dynamics and Mechanisms of Solvent-Driven Inertial Relaxation in Polar BODIPY Dyes
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February 2018 |
Coherent wavepackets in the Fenna–Matthews–Olson complex are robust to excitonic-structure perturbations caused by mutagenesis
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January 2018 |
Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters: Evaluation of Simulation Parameters for a Hybrid MD-QM Method
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March 2007 |
The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part II: Solution Phase
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September 2014 |
Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates
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December 2014 |
Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models
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November 2015 |
Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water
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July 2018 |
The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach
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January 2018 |
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
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September 2018 |
Modeling absorption spectra of molecules in solution
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September 2018 |
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
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December 2019 |
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study
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April 2020 |
Many-Body Approaches for Simulating Coherent Nonlinear Spectroscopies of Electronic and Vibrational Excitons
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April 2004 |
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches
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August 2019 |
Influence of Electronic Polarization on the Spectral Density
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December 2019 |
Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions
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July 2020 |
The implementation of a fast and accurate QM/MM potential method in Amber
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January 2008 |
QM/MM Methods for Biomolecular Systems
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January 2009 |
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
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September 2012 |
Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations
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November 2015 |
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins
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July 2015 |
Effect of Chromophore Potential Model on the Description of Exciton–Phonon Interactions
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July 2015 |
Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes
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August 2016 |
Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
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September 2017 |
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics
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January 2019 |
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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May 1976 |
Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
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January 1996 |
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
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June 2009 |
Excited States in Solution through Polarizable Embedding
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October 2010 |
Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach
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October 2012 |
Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy
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December 2014 |
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
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January 2020 |
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
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May 2011 |
Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin
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October 2011 |
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II
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July 2013 |
Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach
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September 2013 |
Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls
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April 2013 |
Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
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November 2016 |
Solvent Effects on Electronic Excitations of an Organic Chromophore
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March 2016 |
Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion
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September 2016 |
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
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March 2017 |
Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent
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April 2017 |
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
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September 2008 |
A Simple QM/MM Approach for Capturing Polarization Effects in Protein−Ligand Binding Free Energy Calculations
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May 2011 |
Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II
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January 2015 |
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O -Methyltransferase
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October 2016 |
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
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January 2017 |
Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
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January 2018 |
Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores
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June 2019 |
Vibronic and Environmental Effects in Simulations of Optical Spectroscopy
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January 2021 |
Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy
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February 2021 |
Absorption Spectra of Photoactive Yellow Protein Chromophores in Vacuum
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October 2005 |
Quantum and classical relaxation rates from classical simulations
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June 1994 |
Quantum Dynamics and Vibrational Relaxation
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November 1999 |
Evaluation of Quantum Correlation Functions from Classical Data †
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August 2002 |
Quantum corrections in vibrational and electronic condensed phase spectroscopy: Line shapes and echoes
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April 2005 |
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations
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December 2012 |
Excitons in a photosynthetic light-harvesting system: A combined molecular dynamics, quantum chemistry, and polaron model study
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March 2002 |
Theory and Simulation of the Environmental Effects on FMO Electronic Transitions
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June 2011 |
Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions
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May 2016 |
Nonlinear Spectroscopic Theory of Displaced Harmonic Oscillators with Differing Curvatures: A Correlation Function Approach
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February 2013 |
Ultrafast solvent dynamics: Connection between time resolved fluorescence and optical Kerr measurements
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April 1992 |
Third‐order nonlinear time domain probes of solvation dynamics
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April 1996 |
The dynamics of solvation in polar liquids
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October 1993 |
Ultrafast Solvation Dynamics Explored by Femtosecond Photon echo Spectroscopies
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October 1998 |
T WO -D IMENSIONAL F EMTOSECOND S PECTROSCOPY
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October 2003 |
Subpicosecond Solvent Dynamics in Charge-Transfer Transitions: Challenges and Opportunities in Resonance Raman Spectroscopy
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January 2001 |
Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water
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March 2010 |
Polar Solvation Dynamics in the Femtosecond Evolution of Two-Dimensional Fourier Transform Spectra
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August 2002 |
Two-Color Pump−Probe Spectroscopies of Two- and Three-Level Systems: 2-Dimensional Line Shapes and Solvation Dynamics
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August 2003 |
Determining the solvation correlation function from three-pulse photon echoes in liquids
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January 2001 |
Determining Vibrational Solvation-Correlation Functions from Three-Pulse Infrared Photon Echoes †
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August 2002 |
:(unav)
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March 2001 |
The primary photoreaction of photoactive yellow protein (PYP): anisotropy changes and excitation wavelength dependence
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April 2002 |
Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore
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October 2003 |
Structural Evolution of the Chromophore in the Primary Stages of Trans/Cis Isomerization in Photoactive Yellow Protein
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December 2005 |
Skeletal Structure of the Chromophore of Photoactive Yellow Protein in the Excited State Investigated by Ultraviolet Femtosecond Stimulated Raman Spectroscopy
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June 2021 |
TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
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July 2020 |
Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids
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journal
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August 2007 |
The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
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October 2013 |
Size-dependent error of the density functional theory ionization potential in vacuum and solution
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December 2015 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Nonperturbative approach to femtosecond spectroscopy: General theory and application to multidimensional nonadiabatic photoisomerization processes
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September 1995 |
Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going
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August 2020 |
Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue
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October 2021 |
Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy
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December 2020 |
Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation
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March 2021 |
Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach
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June 2021 |
Chemical mechanism of surface-enhanced raman scattering spectrum of pyridine adsorbed on Ag cluster: Ab initio molecular dynamics approach
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October 2013 |
Benzophenoxazine-based fluorescent dyes for labeling biomolecules
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November 2006 |
Absorption Spectrum of the Green Fluorescent Protein Chromophore Anion In Vacuo
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November 2001 |
The Gas-Phase Absorption Spectrum of a Neutral GFP Model Chromophore
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January 2007 |