Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms

Machine learning of correlated dihedral potentials for atomistic molecular force fields

(2018) Pascal Friederich et al.   Scientific Reports

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

(2017) Federico Zahariev et al.   Journal of Chemical Information and Modeling

Preface: Special Topic: From Quantum Mechanics to Force Fields

(2017) Jean-Philip Piquemal et al.   JOURNAL OF CHEMICAL PHYSICS

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

(2017) Oliviero Andreussi et al.   Journal of Chemical Theory and Computation

Exciton Binding Energy in Molecular Triads

(2017) Stefan Kraner et al.   Journal of Physical Chemistry C

Coarse-grained polyethylene: Including cross terms in bonded interactions and introducing anisotropy into the model for the orthorhombic crystal

(2017) I. A. Strelnikov et al.   POLYMER SCIENCE SERIES A

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

(2016) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

Development of a True Transition State Force Field from Quantum Mechanical Calculations

(2016) Ádám Madarász et al.   Journal of Chemical Theory and Computation

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

(2016) Daniel J. Cole et al.   Journal of Chemical Theory and Computation

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies

(2016) Marina Macchiagodena et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes

(2016) Javier Cerezo et al.   THEORETICAL CHEMISTRY ACCOUNTS

Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach

(2016) Ivo Cacelli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions

(2015) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials

(2015) A. T. Hagler   Journal of Chemical Theory and Computation

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

(2015) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study

(2014) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy

(2014) Giacomo Prampolini et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle

(2014) N. De Mitri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods

(2013) Elżbieta Walczak 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

Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations

(2013) Javier Cerezo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study

(2012) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of Carotenoids in Light-Harvesting Processes in an Antenna Protein from the Chromophyte Xanthonema debile

(2012) Milan Durchan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties.

(2011) Alfonso Pedone et al.   CHEMISTRY OF MATERIALS

Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study

(2011) Vincenzo Barone et al.   Journal of Physical Chemistry C

Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution

(2010) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

(2008) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Structures for 90°-Twisteds-trans-1,3-Butadiene and Cyclooctatetraene:  The Naked sp2−sp2Bond

(2008) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A