Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

Hydrogen-Bonded Complexes of Neutral Nitroxide Radicals with 2-Propanol Studied by Multifrequency EPR/ENDOR

(2021) Anton Savitsky et al.   APPLIED MAGNETIC RESONANCE

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

(2021) Giorgia Ceselin et al.   Journal of Chemical Theory and Computation

Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 Clusters

(2021) Alexander O. Mitrushchenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond

(2021) Vincenzo Barone et al.   MOLECULES

Splashing of Large Helium Nanodroplets upon Surface Collisions

(2021) Paul Martini et al.   PHYSICAL REVIEW LETTERS

Molecular Perception for Visualization and Computation: The Proxima Library

(2020) Federico Lazzari et al.   Journal of Chemical Information and Modeling

The Molpro quantum chemistry package

(2020) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics

(2020) Giordano Mancini et al.   Journal of Chemical Theory and Computation

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm

(2020) Giordano Mancini et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Multi-Scale Approaches for Computing UV–Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches

(2019) Sara Del Galdo et al.   Journal of Chemical Theory and Computation

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

(2019) GOLOKESH SANTRA et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

(2019) Cristina Puzzarini et al.   CHEMICAL REVIEWS

General Linear Scaling Implementation of Polarizable Embedding Schemes

(2019) Filippo Lipparini   Journal of Chemical Theory and Computation

Spectroscopy in Complex Environments from QM–MM Simulations

(2018) Uriel N. Morzan et al.   CHEMICAL REVIEWS

On the Difference Between Additive and Subtractive QM/MM Calculations

(2018) Lili Cao et al.   Frontiers in Chemistry

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model

(2018) Benjamin Stamm et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

New atomistic model of pyrrole with improved liquid state properties and structure

(2017) Marina Macchiagodena et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Force Field Parametrization of Metal Ions from Statistical Learning Techniques

(2017) Francesco Fracchia et al.   Journal of Chemical Theory and Computation

Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces

(2017) Ricardo Fernández-Perea et al.   Journal of Physical Chemistry C

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

(2016) Peter R. Spackman et al.   JOURNAL OF CHEMICAL PHYSICS

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost

(2016) Marta Rosa et al.   Journal of Chemical Theory and Computation

Synthesis of Highly Stable Surfactant-free Cu5 Clusters in Water

(2016) Shahana Huseyinova et al.   Journal of Physical Chemistry C

Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model

(2015) Giordano Mancini et al.   CHEMICAL PHYSICS LETTERS

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

F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations

(2015) Giordano Mancini et al.   PLoS One

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

Domain decomposition for implicit solvation models

(2013) Eric Cancès et al.   JOURNAL OF CHEMICAL PHYSICS

Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives

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

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

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

The effects of charge transfer on the properties of liquid water

(2011) Alexis J. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

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

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS