Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems

Towards a cost-effective modeling of fluorescence in the condensed phase

UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

Computational hints for the simultaneous spectroscopic detection of common contaminants in water

Unlocking the power of resonance Raman spectroscopy: The case of amides in aqueous solution

An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2⁻

Binding of SARS-CoV-2 to Cell Receptors: A Tale of Molecular Evolution

A polarizable three-layer frozen density embedding/molecular mechanics approach

Multilevel Density Functional Theory

Molecular spectroscopy of aqueous solutions: A theoretical perspective

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

Vibrational circular dichroism under the quantum magnifying glass: From the electronic flow to the spectroscopic observable

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling

Current development of noncollinear electronic structure theory

On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems

Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation

Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule

Origin invariance in vibrational resonance Raman optical activity

Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-draw tool

General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution

Synthesis and optical properties of imidazole-based fluorophores having high quantum yields

A robust and effective time-independent route to the calculation of resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects

Stereoelectronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: A feasible anharmonic protocol

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

The optical rotation of methyloxirane in aqueous solution: A never ending story?

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: An integrated computational approach

Development of a virtual spectrometer for chiroptical spectroscopies: The case of nicotine

Toward an accurate modeling of optical rotation for solvated systems: Anharmonic vibrational contributions coupled to the polarizable continuum model