4.3 Article

Thermal expansion in dispersion-bound molecular crystals

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Multidisciplinary

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

Johannes Hoja et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Materials Science, Multidisciplinary

Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction

Alberto Ambrosetti et al.

PHYSICAL REVIEW B (2017)

Review Chemistry, Multidisciplinary

Dispersion-Corrected Mean-Field Electronic Structure Methods

Stefan Grimme et al.

CHEMICAL REVIEWS (2016)

Article Multidisciplinary Sciences

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

Alberto Ambrosetti et al.

SCIENCE (2016)

Article Chemistry, Multidisciplinary

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

Martin A. Blood-Forsythe et al.

CHEMICAL SCIENCE (2016)

Article Chemistry, Multidisciplinary

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Materials Science, Multidisciplinary

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

Thomas Middelmann et al.

PHYSICAL REVIEW B (2015)

Review Physics, Multidisciplinary

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

Kristian Berland et al.

REPORTS ON PROGRESS IN PHYSICS (2015)

Article Computer Science, Interdisciplinary Applications

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

Michele Ceriotti et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Chemistry, Physical

Long-range correlation energy calculated from coupled atomic response functions

Alberto Ambrosetti et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

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

Alberto Ambrosetti et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Review Physics, Condensed Matter

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

Robert A. DiStasio et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2014)

Article Chemistry, Multidisciplinary

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

Noa Marom et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

Article Chemistry, Physical

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

Alexandre Tkatchenko et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Materials Science, Multidisciplinary

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

Tomas Bucko et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Physical

An Assessment of the vdW-TS Method for Extended Systems

W. A. Al-Saidi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Physics, Multidisciplinary

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

Alexandre Tkatchenko et al.

PHYSICAL REVIEW LETTERS (2012)

Article Multidisciplinary Sciences

Collective many-body van der Waals interactions in molecular systems

Robert A. DiStasio et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)

Article Chemistry, Physical

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

Michele Ceriotti et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Multidisciplinary

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

Marcin Podsiadlo et al.

CRYSTENGCOMM (2010)

Article Materials Science, Multidisciplinary

Higher-accuracy van der Waals density functional

Kyuho Lee et al.

PHYSICAL REVIEW B (2010)

Article Chemistry, Multidisciplinary

Isotopic Polymorphism in Pyridine

Stephen Crawford et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

Review Physics, Condensed Matter

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

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Materials Science, Multidisciplinary

Order-N implementation of exact exchange in extended insulating systems

Xifan Wu et al.

PHYSICAL REVIEW B (2009)

Article Physics, Multidisciplinary

Nonlocal van der Waals Density Functional Made Simple

Oleg A. Vydrov et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Ab initio Calculation of van der Waals Bonded Molecular Crystals

Deyu Lu et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

Michele Ceriotti et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

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

Alexandre Tkatchenko et al.

PHYSICAL REVIEW LETTERS (2009)

Review Chemistry, Physical

Computational prediction of organic crystal structures and polymorphism

S. L. Price

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)

Review Chemistry, Physical

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

Sarah L. Price

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Physical

Exchange-hole dipole moment and the dispersion interaction revisited

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Multidisciplinary

Van der Waals density functional for general geometries -: art. no. 246401

M Dion et al.

PHYSICAL REVIEW LETTERS (2004)