A complete description of thermodynamic stabilities of molecular crystals
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
A complete description of thermodynamic stabilities of molecular crystals
Authors
Keywords
-
Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 119, Issue 6, Pages e2111769119
Publisher
Proceedings of the National Academy of Sciences
Online
2022-02-08
DOI
10.1073/pnas.2111769119
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Uncertainty estimation for molecular dynamics and sampling
- (2021) Giulio Imbalzano et al. JOURNAL OF CHEMICAL PHYSICS
- Simulating the ghost: quantum dynamics of the solvated electron
- (2021) Jinggang Lan et al. Nature Communications
- Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces
- (2021) Sam Shepherd et al. Journal of Physical Chemistry Letters
- Importance of Nuclear Quantum Effects for NMR Crystallography
- (2021) Edgar A. Engel et al. Journal of Physical Chemistry Letters
- The Polymorphism of Drugs: New Approaches to the Synthesis of Nanostructured Polymorphs
- (2020) Dmitry Chistyakov et al. Pharmaceutics
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- (2020) B. Hourahine et al. JOURNAL OF CHEMICAL PHYSICS
- Recursive evaluation and iterative contraction of N-body equivariant features
- (2020) Jigyasa Nigam et al. JOURNAL OF CHEMICAL PHYSICS
- Committee neural network potentials control generalization errors and enable active learning
- (2020) Christoph Schran et al. JOURNAL OF CHEMICAL PHYSICS
- Incompleteness of Atomic Structure Representations
- (2020) Sergey N. Pozdnyakov et al. PHYSICAL REVIEW LETTERS
- Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
- (2019) Félix Musil et al. Journal of Chemical Theory and Computation
- Ab initio thermodynamics of liquid and solid water
- (2019) Bingqing Cheng et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Reliable and practical computational description of molecular crystal polymorphs
- (2019) Johannes Hoja et al. Science Advances
- Machine-Learned Fragment-Based Energies for Crystal Structure Prediction
- (2019) David McDonagh et al. Journal of Chemical Theory and Computation
- Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
- (2019) Andreas Singraber et al. Journal of Chemical Theory and Computation
- Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations
- (2019) Venkat Kapil et al. Journal of Chemical Theory and Computation
- Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
- (2019) Volker L. Deringer et al. ADVANCED MATERIALS
- Incorporating long-range physics in atomic-scale machine learning
- (2019) Andrea Grisafi et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of Approximate Methods for Anharmonic Free Energies
- (2019) Venkat Kapil et al. Journal of Chemical Theory and Computation
- Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction
- (2018) Paolo Lucaioli et al. CRYSTENGCOMM
- Crystal structure prediction is changing from basic science to applied technology
- (2018) Jonas Nyman et al. FARADAY DISCUSSIONS
- Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
- (2018) Giulio Imbalzano et al. JOURNAL OF CHEMICAL PHYSICS
- Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator
- (2018) Antimo Marrazzo et al. PHYSICAL REVIEW LETTERS
- Fast and accurate quantum Monte Carlo for molecular crystals
- (2018) Andrea Zen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Ab initio prediction of the polymorph phase diagram for crystalline methanol
- (2018) Ctirad Červinka et al. Chemical Science
- Crystal structure prediction is changing from basic science to applied technology
- (2018) Jonas Nyman et al. FARADAY DISCUSSIONS
- Nuclear quantum effects enter the mainstream
- (2018) Thomas E. Markland et al. Nature Reviews Chemistry
- Thermal expansion in dispersion-bound molecular crystals
- (2018) Hsin-Yu Ko et al. PHYSICAL REVIEW MATERIALS
- Towards exact molecular dynamics simulations with machine-learned force fields
- (2018) Stefan Chmiela et al. Nature Communications
- i-PI 2.0: A universal force engine for advanced molecular simulations
- (2018) Venkat Kapil et al. COMPUTER PHYSICS COMMUNICATIONS
- Mechanosynthesis of Magnesium and Calcium Salt–Urea Ionic Cocrystal Fertilizer Materials for Improved Nitrogen Management
- (2017) Kenneth Honer et al. ACS Sustainable Chemistry & Engineering
- Design of a nickel-base superalloy using a neural network
- (2017) B.D. Conduit et al. MATERIALS & DESIGN
- Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
- (2016) Gregory J. O. Beran CHEMICAL REVIEWS
- High order path integrals made easy
- (2016) Venkat Kapil et al. JOURNAL OF CHEMICAL PHYSICS
- Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
- (2016) Mariana Rossi et al. PHYSICAL REVIEW LETTERS
- 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
- Report on the sixth blind test of organic crystal structure prediction methods
- (2016) Anthony M. Reilly et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Disappearing Polymorphs Revisited
- (2015) Dejan-Krešimir Bučar et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Facts and fictions about polymorphism
- (2015) Aurora J. Cruz-Cabeza et al. CHEMICAL SOCIETY REVIEWS
- Optimization algorithm for the generation of ONCV pseudopotentials
- (2015) Martin Schlipf et al. COMPUTER PHYSICS COMMUNICATIONS
- Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
- (2015) Sergey V. Levchenko et al. COMPUTER PHYSICS COMMUNICATIONS
- Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
- (2015) Raghunathan Ramakrishnan et al. Journal of Chemical Theory and Computation
- Rotigotine: Unexpected Polymorphism with Predictable Overall Monotropic Behavior
- (2015) Ivo B. Rietveld et al. JOURNAL OF PHARMACEUTICAL SCIENCES
- Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
- (2015) Jonathan H. Lloyd-Williams et al. PHYSICAL REVIEW B
- High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
- (2015) Ion Errea et al. PHYSICAL REVIEW LETTERS
- Hierarchical Density Estimates for Data Clustering, Visualization, and Outlier Detection
- (2015) Ricardo J. G. B. Campello et al. ACM Transactions on Knowledge Discovery from Data
- Computational Discovery, Characterization, and Design of Single-Layer Materials
- (2014) Houlong L. Zhuang et al. JOM
- Long-range correlation energy calculated from coupled atomic response functions
- (2014) Alberto Ambrosetti et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
- (2014) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
- Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
- (2014) Anthony M. Reilly et al. PHYSICAL REVIEW LETTERS
- A practical guide to pharmaceutical polymorph screening & selection
- (2014) Eun Hee Lee Asian Journal of Pharmaceutical Sciences
- Temperature and Pressure Dependence of the Linewidth for an Internal Mode in the Solid Phases of Benzene
- (2013) H. Yurtseven et al. ACTA PHYSICA POLONICA A
- Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
- (2013) Noa Marom et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Predicting crystal structures of organic compounds
- (2013) Sarah L. Price CHEMICAL SOCIETY REVIEWS
- Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
- (2013) Anthony M. Reilly et al. JOURNAL OF CHEMICAL PHYSICS
- Demonstrating the Transferability and the Descriptive Power of Sketch-Map
- (2013) Michele Ceriotti et al. Journal of Chemical Theory and Computation
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
- Accurate and Efficient Method for Many-Body van der Waals Interactions
- (2012) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach
- (2011) Paolo Raiteri et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
- (2011) Jörg Behler PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions†
- (2010) Andrzej Katrusiak et al. CRYSTAL GROWTH & DESIGN
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Transparent dense sodium
- (2009) Yanming Ma et al. NATURE
- Porous organic cages
- (2009) Tomokazu Tozawa et al. NATURE MATERIALS
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Crystallisation within transdermal rotigotine patch: is there cause for concern?
- (2008) K Ray Chaudhuri Expert Opinion on Drug Delivery
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started