Collective Variables for Conformational Polymorphism in Molecular Crystals

Crystal Structure Prediction of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) by a Tailor-Made OPLS-AA Force Field

(2021) Chaoyu Wang et al.   CRYSTAL GROWTH & DESIGN

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

(2021) John A. Keith et al.   CHEMICAL REVIEWS

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

Compression behavior of energetic ε ‐CL‐20 crystals from density functional theory calculations

(2021) Tianqi Bao et al.   JOURNAL OF RAMAN SPECTROSCOPY

Deep learning the slow modes for rare events sampling

(2021) Luigi Bonati et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polymorphic Transition in Traditional Energetic Materials: Influencing Factors and Effects on Structure, Property, and Performance

(2020) Rupeng Bu et al.   CRYSTAL GROWTH & DESIGN

Data-Driven Collective Variables for Enhanced Sampling

(2020) Luigi Bonati et al.   Journal of Physical Chemistry Letters

Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation

(2020) Hythem Sidky et al.   MOLECULAR PHYSICS

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

(2020) Lina Hao et al.   ACS Omega

Making the Best of a Bad Situation: A Multiscale Approach to Free Energy Calculation

(2019) Michele Invernizzi et al.   Journal of Chemical Theory and Computation

Improving collective variables: The case of crystallization

(2019) Yue-Yu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis

(2019) Valerio Rizzi et al.   Journal of Chemical Theory and Computation

Neural networks-based variationally enhanced sampling

(2019) Luigi Bonati et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

(2019) Piero Gasparotto et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polymorphism of Energetic Materials: A Comprehensive Study of Molecular Conformers, Crystal Packing, and the Dominance of Their Energetics in Governing the Most Stable Polymorph

(2018) Guangrui Liu et al.   CRYSTAL GROWTH & DESIGN

Nucleation of Molecular Crystals Driven by Relative Information Entropy

(2018) Gianpaolo Gobbo et al.   Journal of Chemical Theory and Computation

Collective Variables from Local Fluctuations

(2018) Dan Mendels et al.   Journal of Physical Chemistry Letters

Modelling nucleation from solution with the string method in the osmotic ensemble

(2018) Chengxiang Liu et al.   MOLECULAR PHYSICS

Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

(2018) Xiu-Qing Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metadynamics with Discriminants: A Tool for Understanding Chemistry

(2018) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Predicting polymorphism in molecular crystals using orientational entropy

(2018) Pablo M. Piaggi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition

(2017) Ilaria Gimondi et al.   JOURNAL OF CHEMICAL PHYSICS

Navigating at Will on the Water Phase Diagram

(2017) S. Pipolo et al.   PHYSICAL REVIEW LETTERS

Comparative Study of Experiments and Calculations on the Polymorphisms of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) Precipitated by Solvent/Antisolvent Method

(2016) Xianfeng Wei et al.   Journal of Physical Chemistry C

Spectral gap optimization of order parameters for sampling complex molecular systems

(2016) Pratyush Tiwary et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

(2016) Elia Schneider et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Metadynamics studies of crystal nucleation

(2015) Federico Giberti et al.   IUCrJ

A Time-Independent Free Energy Estimator for Metadynamics

(2014) Pratyush Tiwary et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Polymorphism

(2013) Aurora J. Cruz-Cabeza et al.   CHEMICAL REVIEWS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

A general set of order parameters for molecular crystals

(2011) Erik E. Santiso et al.   JOURNAL OF CHEMICAL PHYSICS

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

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics

(2009) M. Bonomi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER