Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study

(2017) Sabry G. Moustafa et al.   Journal of Chemical Theory and Computation

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction

(2017) Sarah R. Whittleton et al.   Journal of Chemical Theory and Computation

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

(2016) Alessandro Erba et al.   CHEMICAL COMMUNICATIONS

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

(2016) Gregory J. O. Beran   CHEMICAL REVIEWS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

(2016) David H. Case et al.   Journal of Chemical Theory and Computation

Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”

(2016) Qiang Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

(2016) Mariana Rossi et al.   PHYSICAL REVIEW LETTERS

Materials perspective on Casimir and van der Waals interactions

(2016) L. M. Woods et al.   REVIEWS OF MODERN PHYSICS

First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure

(2016) Johannes Hoja et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

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

Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods

(2016) Jan Gerit Brandenburg 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

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

Growth Actuated Bending and Twisting of Single Crystals

(2014) Alexander G. Shtukenberg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

(2014) Tang-Qing Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals

(2014) Damien J. Carter et al.   Journal of Chemical Theory and Computation

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

(2014) J. Yang et al.   SCIENCE

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

(2013) Noa Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conformational Polymorphism

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

Seamless and Accurate Modeling of Organic Molecular Materials

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

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

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

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

A benchmark for non-covalent interactions in solids

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Determination of the Structure of Magnesium Borohydride

(2012) Xiang-Feng Zhou et al.   PHYSICAL REVIEW LETTERS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bernauer′s Bands

(2011) Alexander Shtukenberg et al.   CHEMPHYSCHEM

Crystal-structure prediction of pyridine with four independent molecules

(2011) Jacco van de Streek et al.   CRYSTENGCOMM

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

(2011) Tang-Qing Yu et al.   PHYSICAL REVIEW LETTERS

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

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Phase Behavior and Polymorphism of Organic Crystals Confined within Nanoscale Chambers

(2009) Jeong-Myeong Ha et al.   CRYSTAL GROWTH & DESIGN

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone

(2008) Andrew L. Rohl et al.   CRYSTAL GROWTH & DESIGN

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B