Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

Seamless and Accurate Modeling of Organic Molecular Materials

(2013) Anthony M. Reilly et al.   Journal of Physical Chemistry Letters

Electrodynamic response and stability of molecular crystals

(2013) Bohdan Schatschneider et al.   PHYSICAL REVIEW B

Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

(2012) Qiang Zhu et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics

(2012) Bohdan Schatschneider et al.   CRYSTENGCOMM

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

(2012) Shuhao Wen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

(2011) Noa Marom et al.   CRYSTAL GROWTH & DESIGN

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Predictability of the polymorphs of small organic compounds: Crystal structure predictions of four benchmark blind test molecules

(2011) H. C. Stephen Chan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study

(2010) Kenta Hongo et al.   Journal of Physical Chemistry Letters

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

(2008) Sarah L. Price   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B