Predicting polymeric crystal structures by evolutionary algorithms

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

(2014) Xiang-Feng Zhou et al.   PHYSICAL REVIEW LETTERS

Computational strategies for polymer dielectrics design

(2014) C.C. Wang et al.   POLYMER

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Evolutionary search for new high-kdielectric materials: methodology and applications to hafnia-based oxides

(2014) Qingfeng Zeng et al.   Acta Crystallographica Section C-Structural Chemistry

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Revisiting the δ-phase of poly(vinylidene fluoride) for solution-processed ferroelectric thin films

(2013) Mengyuan Li et al.   NATURE MATERIALS

Evolutionary method for predicting surface reconstructions with variable stoichiometry

(2013) Qiang Zhu 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

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

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

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

How Critical Are the van der Waals Interactions in Polymer Crystals?

(2012) Chun-Sheng Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Novel Ferroelectric Polymers for High Energy Density and Low Loss Dielectrics

(2012) Lei Zhu et al.   MACROMOLECULES

How Evolutionary Crystal Structure Prediction Works—and Why

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

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

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

(2011) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solution-Deposited Organic–Inorganic Hybrid Multilayer Gate Dielectrics. Design, Synthesis, Microstructures, and Electrical Properties with Thin-Film Transistors

(2011) Young-geun Ha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Denser than diamond:Ab initiosearch for superdense carbon allotropes

(2011) Qiang Zhu et al.   PHYSICAL REVIEW B

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Graphane sheets and crystals under pressure

(2011) X.-D. Wen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications†

(2010) Antonio Facchetti   CHEMISTRY OF MATERIALS

How to predict very large and complex crystal structures

(2010) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

(2010) C. M. Zicovich-Wilson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose Iβ

(2008) Yoshiharu Nishiyama et al.   BIOMACROMOLECULES

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS