Thermal expansion in dispersion-bound molecular crystals

Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials

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Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

(2016) Martin A. Blood-Forsythe et al.   Chemical Science

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

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

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

Thermal expansion coefficient of single-crystal silicon from 7 K to 293 K

(2015) Thomas Middelmann et al.   PHYSICAL REVIEW B

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

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

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Many-body van der Waals interactions in molecules and condensed matter

(2014) Robert A DiStasio et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides

(2014) Ion Errea et al.   PHYSICAL REVIEW B

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

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

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

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

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

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds

(2013) Ion Errea et al.   PHYSICAL REVIEW LETTERS

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

(2012) Jiří Klimeš 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

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

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Negative Linear Compressibility and Massive Anisotropic Thermal Expansion in Methanol Monohydrate

(2011) A. D. Fortes et al.   SCIENCE

Density, freezing and molecular aggregation in pyridazine, pyridine and benzene

(2010) Marcin Podsiadło et al.   CRYSTENGCOMM

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW 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

Isotopic Polymorphism in Pyridine

(2008) Stephen Crawford et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational prediction of organic crystal structures and polymorphism

(2008) S. L. Price   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

(2008) Sarah L. Price   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE