Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

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

Communication: One third: A new recipe for the PBE0 paradigm

(2013) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

(2013) J. C. Sancho-García et al.   JOURNAL OF CHEMICAL PHYSICS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body dispersion interactions from the exchange-hole dipole moment model

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

The Performance of Density Functionals for Sulfate–Water Clusters

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Experimental and DFT-D Studies of the Molecular Organic Energetic Material RDX

(2013) Steven Hunter et al.   Journal of Physical Chemistry C

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

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Structures and lattice energies of molecular crystals using density functional theory: Assessment of a local atomic potential approach

(2012) Zhaoyang Zheng et al.   CHEMICAL PHYSICS LETTERS

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

Van der Waals interactions in solids using the exchange-hole dipole moment model

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

An Assessment of the vdW-TS Method for Extended Systems

(2012) W. A. Al-Saidi et al.   Journal of Chemical Theory and Computation

Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics

(2012) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

(2012) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

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

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

Determination of molecular structure of succinic acid in a very complex conformational landscape: Gas-phase electron diffraction (GED) and ab initio studies

(2011) Natalja Vogt et al.   JOURNAL OF MOLECULAR STRUCTURE

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

(2011) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

How many intramolecular hydrogen bonds does the oxalic acid dimer have?

(2010) Shamus A. Blair et al.   CHEMICAL PHYSICS LETTERS

Mechanical properties of molecular crystals—applications to crystal engineering

(2010) C. Malla Reddy et al.   CRYSTENGCOMM

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

(2010) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

(2010) Dan C. Sorescu et al.   Journal of Physical Chemistry C

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

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

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol

(2009) Shyam Karki et al.   ADVANCED MATERIALS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Temperature- and Pressure-Induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4′-Bipyridine

(2009) David M. S. Martins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

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

Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons

(2008) María Victoria Roux et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

The Phonon Spectrum of Phase-I Ammonia:  Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

(2008) Anthony M. Reilly et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Intermolecular Potentials

(2008) A. J. Stone   SCIENCE