How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

(2016) Yonaton N. Heit et al.   Chemical Science

Facts and fictions about polymorphism

(2015) Aurora J. Cruz-Cabeza et al.   CHEMICAL SOCIETY REVIEWS

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

On the representation of many-body interactions in water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

(2014) Leeor Kronik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Exploiting space-group symmetry in fragment-based molecular crystal calculations

(2014) Yonaton Heit et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

(2012) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

The phase diagram of ice Ih, II, and III: A quasi-harmonic study

(2012) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body effects are essential in a physically motivated CO2 force field

(2012) Kuang Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

(2012) Kaushik D. Nanda et al.   JOURNAL OF CHEMICAL PHYSICS

A benchmark for non-covalent interactions in solids

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

Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion

(2012) Yuan Li et al.   Journal of Physical Chemistry Letters

Anomalous Nuclear Quantum Effects in Ice

(2012) B. Pamuk et al.   PHYSICAL REVIEW LETTERS

Automation of AMOEBA polarizable force field parameterization for small molecules

(2012) Johnny C. Wu et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2010

(2010) William Acree et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

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

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

(2009) Gregory J. O. Beran   JOURNAL OF CHEMICAL PHYSICS

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

(2009) Michal Pitoňák et al.   Journal of Chemical Theory and Computation

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization

(2009) Ali Sebetci et al.   Journal of Chemical Theory and Computation

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes

(2008) Aurora J. Cruz-Cabeza et al.   CHEMISTRY-A EUROPEAN JOURNAL

Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen-Bonded Species

(2008) Sharon A. Rivera et al.   CRYSTAL GROWTH & DESIGN

Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

(2008) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS

Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid

(2008) So Hirata   JOURNAL OF CHEMICAL PHYSICS

Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study

(2008) T. Zykova-Timan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

(2008) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS