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

Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum

(2015) Quansong Li et al.   Journal of Chemical Theory and Computation

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

(2015) Letif Mones 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

General Strategy for Computing Nonlinear Optical Properties of Large Neutral and Cationic Organic Chromophores in Solution

(2015) Enrico Benassi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophylla

(2014) Vincenzo Barone et al.   CHEMPHYSCHEM

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

(2014) Éric Brémond 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

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

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

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

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

(2013) Ivan Carnimeo et al.   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

Multiscale Modeling of Chemistry in Water: Are We There Yet?

(2013) Rosa E. Bulo 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

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

(2013) Nicola De Mitri et al.   Journal of Chemical Theory and Computation

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

(2013) J. C. Sancho-García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling environment effects on spectroscopies through QM/classical models

(2013) Benedetta Mennucci   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes

(2013) Luciano Carta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich 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

A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein

(2012) Arnfinn Hykkerud Steindal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

(2011) Tobias Schwabe et al.   Journal of Chemical Theory and Computation

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

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

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization†

(2010) Lyudmila V. Slipchenko   JOURNAL OF PHYSICAL CHEMISTRY A

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study

(2010) Alfonso Pedone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

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

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

(2009) Carles Curutchet et al.   Journal of Chemical Theory and Computation