Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint

Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution

Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution

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

Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces

Mixed Quantum/Classical Approach to Surface-Enhanced Spectroscopies

Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

Continuum vs. atomistic approaches to computational spectroscopy of solvated systems

Erratum: Going beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures (The Journal of Physical Chemistry C (2021) 125:43 (23848-23863) DOI: 10.1021/acs.jpcc.1c04716)

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

Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

Water Maintains the UV-Vis Spectral Features During the Insertion of Anionic Naproxen and Ibuprofen into Model Cell Membranes

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

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

Strain-Induced Plasmon Confinement in Polycrystalline Graphene

Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

Linear response properties of solvated systems: a computational study

Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?

Fragment Localized Molecular Orbitals

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

In silico design of graphene plasmonic hot-spots

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

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

Going beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures

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

On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor

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

Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory

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

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

Multilevel Density Functional Theory

Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions

Absorption spectra of xanthines in aqueous solution: A computational study

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

Molecular spectroscopy of aqueous solutions: A theoretical perspective

Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures

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

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

E ^T1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

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

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Interplay between conformational and solvent effects in UV-visible absorption spectra: Curcumin tautomers as a case study

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

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions