Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles

Towards a complete description of the reaction mechanisms between nitrenium ions and water

Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

When Tautomers Matter: UV-Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations

The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution

Multiscale modeling of surface enhanced fluorescence

Encapsulation of charged halogens by the 5¹² water cage

Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling

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

Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems

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

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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