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

Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions

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

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

Dissecting Bonding Interactions in Cysteine Dimers

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

Formation and evolution of C-C, C-O, C 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 O and C-N bonds in chemical reactions of prebiotic interest

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

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

In silico design of graphene plasmonic hot-spots

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

The Role of Spike Protein Mutations in the Infectious Power of SARS-COV-2 Variants: A Molecular Interaction Perspective

Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes

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

A molecular twist on hydrophobicity

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

Evolution of Bonding during the Insertion of Anionic Ibuprofen into Model Cell Membranes

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

Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene

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