Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

(2021) Ana Borrego-Sánchez et al.   Journal of Chemical Theory and Computation

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

(2021) Kevin Carter-Fenk et al.   Journal of Chemical Theory and Computation

Chemistry glows green with photoredox catalysis

(2020) Giacomo E. M. Crisenza et al.   Nature Communications

Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water

(2020) Dénes Berta et al.   Journal of Chemical Theory and Computation

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

(2020) Shuming Bai et al.   JOURNAL OF MOLECULAR MODELING

Discovery and characterization of an acridine radical photoreductant

(2020) Ian A. MacKenzie et al.   NATURE

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach

(2020) Sara Del Galdo et al.   Frontiers in Chemistry

Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum

(2020) Štěpán Sršeň et al.   Journal of Chemical Theory and Computation

Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

(2020) Abhishek Sirohiwal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessment of Multi-Scale Approaches for Computing UV–Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches

(2019) Sara Del Galdo et al.   Journal of Chemical Theory and Computation

Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process

(2019) Alfonso Saiz-Lopez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies

(2019) Cinthia Suellen et al.   Journal of Chemical Theory and Computation

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

(2019) Tim J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

(2019) Yihan Shao et al.   Journal of Chemical Theory and Computation

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

Spectroscopy in Complex Environments from QM–MM Simulations

(2018) Uriel N. Morzan et al.   CHEMICAL REVIEWS

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

(2018) Y. K. Law et al.   JOURNAL OF CHEMICAL PHYSICS

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

Nuclear Ensemble Approach with Importance Sampling

(2018) Fábris Kossoski et al.   Journal of Chemical Theory and Computation

Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene

(2018) J. Patrick Zobel et al.   Journal of Chemical Theory and Computation

Nuclear quantum effects enter the mainstream

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

Energy transfer catalysis mediated by visible light: principles, applications, directions

(2018) Felix Strieth-Kalthoff et al.   CHEMICAL SOCIETY REVIEWS

Modeling absorption spectra of molecules in solution

(2018) Tim J. Zuehlsdorff et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals

(2018) Srijana Bhandari et al.   Journal of Chemical Theory and Computation

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

(2018) Alfonso Saiz-Lopez et al.   Nature Communications

Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems

(2018) Sebastian Mai et al.   Frontiers in Chemistry

Franck–Condon Models for Simulating the Band Shape of Electronic Absorption Spectra

(2017) Shaohong L. Li 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

A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

(2017) Luca Grisanti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

(2017) Juan J. Nogueira et al.   Chemical Science

The merger of transition metal and photocatalysis

(2017) Jack Twilton et al.   Nature Reviews Chemistry

Organic Photoredox Catalysis

(2016) Nathan A. Romero et al.   CHEMICAL REVIEWS

Quantum Chemical Studies of Light Harvesting

(2016) Carles Curutchet et al.   CHEMICAL REVIEWS

Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

(2016) Toni M. Maier et al.   JOURNAL OF CHEMICAL PHYSICS

Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions

(2015) Jochen Blumberger   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 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

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

(2014) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dye chemistry with time-dependent density functional theory

(2014) Adèle D. Laurent et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bandwidth selection for kernel density estimation: a review of fully automatic selectors

(2013) Nils-Bastian Heidenreich et al.   AStA-Advances in Statistical Analysis

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex

(2013) Nanna Holmgaard List et al.   Journal of Chemical Theory and Computation

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

(2013) Mario Barbatti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

(2012) Rachel Crespo-Otero et al.   THEORETICAL CHEMISTRY ACCOUNTS

Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations

(2011) Stefan Knippenberg et al.   CHEMPHYSCHEM

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl

(2010) Milan Ončák et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

(2009) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

(2008) Yan Zhao et al.   THEORETICAL CHEMISTRY ACCOUNTS