Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems

The virtual multifrequency spectrometer: a new paradigm for spectroscopy

(2016) Vincenzo Barone   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Frozen-Density Embedding Potentials and Chiroptical Properties

(2015) T. Daniel Crawford et al.   Journal of Chemical Theory and Computation

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

(2015) Ivan Carnimeo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Electronic Circular Dichroism of Nicotine in Aqueous Solution: A Test Case for Continuum and Mixed Explicit-Continuum Solvation Approaches

(2015) Franco Egidi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Through-space transfer of chiral information mediated by a plasmonic nanomaterial

(2015) Saeideh Ostovar pour et al.   Nature Chemistry

Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approach

(2015) Shaun T. Mutter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient and Accurate Fragmentation Methods

(2014) Spencer R. Pruitt et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2014) Franco Egidi et al.   JOURNAL OF CHEMICAL PHYSICS

Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies

(2014) Giordano Mancini et al.   Journal of Chemical Theory and Computation

Is Supramolecular Filament Chirality the Underlying Cause of Major Morphology Differences in Amyloid Fibrils?

(2014) Dmitry Kurouski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra

(2014) Sandro Jurinovich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

(2014) Franco Egidi et al.   Optical Materials Express

Large Solvation Effect in the Optical Rotatory Dispersion of Norbornenone

(2013) Priyanka Lahiri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

(2013) Franco Egidi et al.   CHIRALITY

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications

(2013) Filippo Lipparini et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation

(2013) Marco Caricato   JOURNAL OF CHEMICAL PHYSICS

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

(2013) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Fully Integrated Effective Fragment Molecular Orbital Method

(2013) Spencer R. Pruitt et al.   Journal of Chemical Theory and Computation

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

(2013) Marco Caricato et al.   Journal of Chemical Theory and Computation

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

(2012) Franco Egidi et al.   Journal of Chemical Theory and Computation

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

(2012) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Modeling solvent effects on chiroptical properties

(2011) Benedetta Mennucci et al.   CHIRALITY

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

(2011) Chiara Cappelli et al.   JOURNAL OF CHEMICAL PHYSICS

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

(2011) James R. Cheeseman et al.   Journal of Chemical Theory and Computation

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

(2011) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra

(2011) Kathrin H. Hopmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Raman Optical Activity of Methyloxirane Gas and Liquid

(2011) Jaroslav Šebestík et al.   Journal of Physical Chemistry Letters

Calculation of Raman Optical Activity Spectra of Methyl-β-d-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects

(2011) James R. Cheeseman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chiral Optical Films Based on Achiral Chromophore Guests

(2011) Paola Rizzo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties

(2008) Brendan C. Mort et al.   CHEMPHYSCHEM

Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies

(2008) Martin Losada et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the Solvation of Peptides. The Case of (s)-N-Acetylproline Amide in Liquid Water

(2008) Chiara Cappelli et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants

(2007) Jacob Kongsted et al.   CHEMICAL PHYSICS LETTERS

The effects of conformation and solvation on optical rotation: Substituted epoxides

(2007) Shaun M. Wilson et al.   CHIRALITY