Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

(2022) Alekos Segalina et al.   Journal of Chemical Theory and Computation

Flexible Superlubricity Unveiled in Sidewinding Motion of Individual Polymeric Chains

(2022) J. G. Vilhena et al.   PHYSICAL REVIEW LETTERS

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields

(2021) João Morado et al.   Journal of Chemical Information and Modeling

Liquid Crystals in Curved Confined Geometries: Microfluidics Bring New Capabilities for Photonic Applications and Beyond

(2021) Han-Qing Chen et al.   LANGMUIR

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation

(2021) J. G. Vilhena et al.   Journal of Chemical Theory and Computation

Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

(2021) Lupeng Yang et al.   Journal of Chemical Theory and Computation

SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome

(2021) Maxwell I. Zimmerman et al.   Nature Chemistry

Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields

(2021) Giacomo Prampolini et al.   Journal of Physical Chemistry Letters

Redox-active benzoquinones as challenging “non-innocent” linkers to construct 2D frameworks and nanostructures with tunable physical properties

(2021) Noemi Monni et al.   Journal of Materials Chemistry C

Exploiting the quantum mechanically derived force field for functional materials simulations

(2021) Alexey Odinokov et al.   npj Computational Materials

π-π stacking interactions: Non-negligible forces for stabilizing porous supramolecular frameworks

(2020) Ji-Hua Deng et al.   Science Advances

From Responsive Molecules to Interactive Materials

(2020) Arri Priimagi et al.   ADVANCED MATERIALS

Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+

(2020) Alessandro Ferretti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Supramolecular Self-Assembled Nanostructures for Cancer Immunotherapy

(2020) Zichao Huang et al.   Frontiers in Chemistry

Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase

(2020) Marco Campetella et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable molecular dynamics on CPU and GPU architectures with NAMD

(2020) James C. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene

(2020) Ling Jiang et al.   Journal of Chemical Theory and Computation

Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

(2020) Valentin Diez-Cabanes et al.   MOLECULES

Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

(2020) Guichuan Zhang et al.   Nature Communications

On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces

(2020) Gerhard König et al.   Interface Focus

Self-assembly of fractal liquid crystal colloids

(2019) Nikita V. Solodkov et al.   Nature Communications

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

(2019) Joshua T. Horton et al.   Journal of Chemical Information and Modeling

Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

(2019) Giacomo Prampolini et al.   Journal of Physical Chemistry Letters

Molecular simulation of liquid crystals

(2019) Michael P. Allen   MOLECULAR PHYSICS

Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles

(2019) Ivo Cacelli et al.   JOURNAL OF CHEMICAL PHYSICS

Spontaneous self-assembly and structure of perfluoroalkylalkane surfactant hemimicelles by molecular dynamics simulations

(2019) Gonçalo M. C. Silva et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Directed self-assembly of a helical nanofilament liquid crystal phase for use as structural color reflectors

(2019) Wongi Park et al.   NPG Asia Materials

Sequential Bending and Twisting around C–C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer

(2019) Rémy Pawlak et al.   NANO LETTERS

Smart Responsive Polymers: Fundamentals and Design Principles

(2019) Debashish Mukherji et al.   Annual Review of Condensed Matter Physics

Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest

(2019) Lucas de Azevedo Santos et al.   Frontiers in Chemistry

Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

(2018) Pim W. J. M. Frederix et al.   CHEMICAL SOCIETY REVIEWS

Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach

(2018) Matheus Jacobs et al.   Journal of Chemical Theory and Computation

Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase

(2018) Nicola Jane Boyd et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular rotary motors: Unidirectional motion around double bonds

(2018) Diederik Roke et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular shape as a means to control the incidence of the nanostructured twist bend phase

(2018) Emily E. Pocock et al.   Soft Matter

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

(2018) Javier Cerezo et al.   THEORETICAL CHEMISTRY ACCOUNTS

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

(2018) Leandro Greff da Silveira et al.   Journal of Chemical Theory and Computation

From idealised to predictive models of liquid crystals

(2018) Claudio Zannoni   LIQUID CRYSTALS

Liquid crystal self-assembly of upconversion nanorods enriched by depletion forces for mesostructured material preparation

(2018) Yong Xie et al.   Nanoscale

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT

(2018) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching

(2018) Kirsten Claridge et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Bioengineering a Single-Protein Junction

(2017) Marta P. Ruiz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Understanding the mechanical response of double-stranded DNA and RNA under constant stretching forces using all-atom molecular dynamics

(2017) Alberto Marin-Gonzalez et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

2D material liquid crystals for optoelectronics and photonics

(2017) B. T. Hogan et al.   Journal of Materials Chemistry C

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

(2016) Jan Řezáč et al.   CHEMICAL REVIEWS

Liquid-Crystalline Dye-Sensitized Solar Cells: Design of Two-Dimensional Molecular Assemblies for Efficient Ion Transport and Thermal Stability

(2016) Daniel Högberg et al.   CHEMISTRY OF MATERIALS

General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution

(2016) Jack Wildman et al.   Journal of Chemical Theory and Computation

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

The dependency of twist-bend nematic liquid crystals on molecular structure: a progression from dimers to trimers, oligomers and polymers

(2016) Richard J. Mandle   Soft Matter

Understanding the twist-bend nematic phase: the characterisation of 1-(4-cyanobiphenyl-4′-yloxy)-6-(4-cyanobiphenyl-4′-yl)hexane (CB6OCB) and comparison with CB7CB

(2016) Daniel A. Paterson et al.   Soft Matter

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

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

Orientational order parameter of two cyano nematogens by optical spectroscopy

(2015) N. Vinutha et al.   PHASE TRANSITIONS

Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions

(2015) Nicola Jane Boyd et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intermolecular interactions in eumelanins: a computational bottom-up approach. I. small building blocks

(2015) Giacomo Prampolini et al.   RSC Advances

Supramolecular Chemistry and Self-Assembly in Organic Materials Design

(2013) Samuel I. Stupp et al.   CHEMISTRY OF MATERIALS

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč 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

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

Unraveling the interplay of different contributions to the stability of the quinhydrone dimer

(2013) V. Barone et al.   RSC Advances

Predicting self-assembly: from empirism to determinism

(2012) Carlos-Andres Palma et al.   CHEMICAL SOCIETY REVIEWS

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

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

Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

(2011) Junmei Wang et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Towardsin SilicoLiquid Crystals. Realistic Transition Temperatures and Physical Properties forn-Cyanobiphenyls via Molecular Dynamics Simulations

(2008) Giustiniano Tiberio et al.   CHEMPHYSCHEM

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