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

Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry

(2018) Cristina Puzzarini et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM methods for free energies and photochemistry

(2018) Eliot Boulanger et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

(2018) Carles Curutchet et al.   Journal of Chemical Theory and Computation

Optimized Lennard-Jones Parameters for Druglike Small Molecules

(2018) Eliot Boulanger et al.   Journal of Chemical Theory and Computation

The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment

(2018) Daniele Loco et al.   Journal of Physical Chemistry Letters

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

(2018) Hatice Gökcan et al.   Journal of Physical Chemistry Letters

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

(2018) Daniele Loco et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

(2018) Tommaso Giovannini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions

(2018) Tommaso Giovannini et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2018) Tommaso Giovannini et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review

(2018) Daniele Loco et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory

(2017) Emmanuel Giner et al.   Journal of Chemical Theory and Computation

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

(2017) Tommaso Giovannini et al.   Journal of Chemical Theory and Computation

A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches

(2017) Tommaso Giovannini et al.   Journal of Chemical Theory and Computation

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling

(2017) Peter Reinholdt et al.   Journal of Physical Chemistry Letters

Local decomposition of imaginary polarizabilities and dispersion coefficients

(2017) Ignat Harczuk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2016) Chiara Cappelli   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution

(2016) Tommaso Giovannini et al.   Journal of Chemical Theory and Computation

Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

(2016) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

(2016) Daniele Loco 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

Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy

(2015) Jógvan Magnus Haugaard Olsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Fenna-Matthews-Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description

(2014) Sandro Jurinovich et al.   CHEMPHYSCHEM

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

(2014) Franco Egidi et al.   Journal of Chemical Theory and Computation

Accurate First Principles Model Potentials for Intermolecular Interactions

(2013) Mark S. Gordon et al.   Annual Review of Physical Chemistry

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

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

Modeling environment effects on spectroscopies through QM/classical models

(2013) Benedetta Mennucci   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations

(2012) Antonio Monari et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2012) Filippo Lipparini 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

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model

(2012) Eliot Boulanger et al.   Journal of Chemical Theory and Computation

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

(2011) Zilvinas Rinkevicius 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

Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

(2011) Arnfinn Hykkerud Steindal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

(2011) Antonio Monari et al.   Computational and Theoretical Chemistry

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution

(2010) Vincenzo Barone et al.   MAGNETIC RESONANCE IN CHEMISTRY

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

(2010) Emiliano Stendardo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model

(2008) Vincenzo Barone et al.   CHEMICAL PHYSICS LETTERS

Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals

(2008) Vincenzo Barone et al.   Journal of Chemical Theory and Computation