Modeling absorption spectra of molecules in solution

Computational Photophysics in the Presence of an Environment

(2018) Juan J. Nogueira et al.   Annual Review of Physical Chemistry

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

(2018) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water

(2018) Tim J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values

(2018) Ciro Achille Guido et al.   Journal of Chemical Theory and Computation

Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water

(2018) Cristina García-Iriepa et al.   Journal of Chemical Theory and Computation

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

(2018) Daniele Loco et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy

(2017) Abhijit Boruah et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

(2017) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples

(2017) Joanna Bednarska et al.   Journal of Chemical Theory and Computation

Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with Time-Dependent Density Functional Theory

(2017) Martina Rubešová et al.   Journal of Chemical Theory and Computation

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein

(2017) Lina J. Nåbo et al.   Journal of Chemical Theory and Computation

Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent

(2017) Joel M. Milanese et al.   Journal of Chemical Theory and Computation

Combining Explicit Quantum Solvent with a Polarizable Continuum Model

(2017) Makenzie R. Provorse Long et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies

(2017) Simon J. Bennie et al.   Journal of Physical Chemistry Letters

Charge transfer in time-dependent density functional theory

(2017) Neepa T Maitra   JOURNAL OF PHYSICS-CONDENSED MATTER

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

(2017) Joanna Bednarska et al.   MOLECULES

The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solution

(2017) Miyabi Hiyama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

(2017) Jan-Michael Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Perspective: Polarizable continuum models for quantum-mechanical descriptions

(2016) Filippo Lipparini et al.   JOURNAL OF CHEMICAL PHYSICS

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

(2016) Jacek Dziedzic et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion

(2016) Enrico Tapavicza et al.   Journal of Chemical Theory and Computation

An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules

(2016) Sijin Ren et al.   Journal of Chemical Theory and Computation

Solvent Effects on Electronic Excitations of an Organic Chromophore

(2016) T. J. Zuehlsdorff et al.   Journal of Chemical Theory and Computation

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

(2016) Daniele Loco et al.   Journal of Chemical Theory and Computation

Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States

(2016) Riccardo Guareschi et al.   Journal of Chemical Theory and Computation

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

(2016) Eric G. Kratz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase

(2016) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

(2016) Makenzie R. Provorse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanism for the Enhanced Excited-State Lewis Acidity of Methyl Viologen

(2016) Edward G. Hohenstein   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excited states in large molecular systems through polarizable embedding

(2016) Nanna Holmgaard List et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes

(2016) Javier Cerezo et al.   THEORETICAL CHEMISTRY ACCOUNTS

Going beyond the vertical approximation with time-dependent density functional theory

(2016) Fabrizio Santoro et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Energy-Based Molecular Fragmentation Methods

(2015) Michael A. Collins et al.   CHEMICAL REVIEWS

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

(2015) Mario Barbatti et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Modeling absorption and fluorescence solvatochromism with QM/Classical approaches

(2015) Benedetta Mennucci   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tuned range separated hybrid functionals for solvated low bandgap oligomers

(2015) Thiago B. de Queiroz et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation

(2015) Qiao Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

(2015) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Size-dependent error of the density functional theory ionization potential in vacuum and solution

(2015) Xochitl A. Sosa Vazquez et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models

(2015) Javier Cerezo et al.   Journal of Chemical Theory and Computation

Chromophore–Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein

(2015) Csaba Daday et al.   Journal of Chemical Theory and Computation

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description

(2015) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine

(2015) Yu Kay Law et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

(2015) Xiaochuan Ge et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

(2015) Suryanarayanan Chandrasekaran et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals

(2014) Thomas Körzdörfer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Averaging Techniques for Reaction Barriers in QM/MM Simulations

(2014) April M. Cooper et al.   CHEMPHYSCHEM

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations

(2014) Roberto Improta et al.   CHEMPHYSCHEM

The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part II: Solution Phase

(2014) Francisco J. Avila Ferrer et al.   CHEMPHYSCHEM

Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning

(2014) Thiago B. de Queiroz et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

(2014) Franca Maria Floris et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores

(2014) Kerry Garrett et al.   Journal of Chemical Theory and Computation

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

(2014) Robert Zaleśny et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy

(2014) Peter R. Tentscher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvatochromic probe in molecular solvents: implicit versus explicit solvent model

(2014) Andrzej Eilmes   THEORETICAL CHEMISTRY ACCOUNTS

Linear-scaling time-dependent density-functional theory in the linear response formalism

(2013) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

(2013) Azzam Charaf-Eddin et al.   Journal of Chemical Theory and Computation

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

(2013) Nicola De Mitri et al.   Journal of Chemical Theory and Computation

Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

(2013) Christine M. Isborn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

(2013) Greg Lever et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation

(2012) Haibo Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

(2012) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model

(2012) Eliot Boulanger et al.   Journal of Chemical Theory and Computation

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings

(2012) Denis Flaig et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes

(2012) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

(2011) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

(2011) Fabrizio Santoro et al.   Journal of Chemical Theory and Computation

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

(2011) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk

(2011) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

(2011) Arnfinn Hykkerud Steindal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

(2011) Ivan S. Ufimtsev et al.   Journal of Physical Chemistry Letters

Modeling Solvent Effects on Electronic Excited States

(2011) Albert DeFusco et al.   Journal of Physical Chemistry Letters

Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin

(2011) Osman Bariş Malcıoğlu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

(2011) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Solvatochromic shift of phenol blue in water from a combined Car–Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach

(2010) N. Arul Murugan et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

(2010) Julien Bloino et al.   Journal of Chemical Theory and Computation

Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH4+and OH−Ions in Water Solution Using DFT and DFTB Methods

(2010) Guilherme Ferreira de Lima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

What is Solvatochromism?

(2010) Alberto Marini et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

(2010) Ciro A. Guido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

(2008) Fabrizio Santoro et al.   JOURNAL OF CHEMICAL PHYSICS