4.8 Review

Structure prediction drives materials discovery

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。
Article Computer Science, Interdisciplinary Applications

Topology-based crystal structure generator

Pavel V. Bushlanov et al.

COMPUTER PHYSICS COMMUNICATIONS (2019)

Article Chemistry, Physical

Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions

S. V. Lepeshkin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Physics, Multidisciplinary

Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures

Maddury Somayazulu et al.

PHYSICAL REVIEW LETTERS (2019)

Article Materials Science, Multidisciplinary

Accelerating crystal structure prediction by machine-learning interatomic potentials with active learning

Evgeny Podryabinkin et al.

PHYSICAL REVIEW B (2019)

Article Materials Science, Multidisciplinary

Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides

X. B. Hu et al.

ACTA MATERIALIA (2018)

Article Computer Science, Interdisciplinary Applications

Efficient technique for computational design of thermoelectric materials

Maribel Nunez-Valdez et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

Article Chemistry, Physical

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

Farren Curtis et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Actinium Hydrides AcH10, AcH12, and AcH16 as High-Temperature Conventional Superconductors

Dmitrii V. Semenok et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Physics, Multidisciplinary

Data-Driven Learning of Total and Local Energies in Elemental Boron

Volker L. Deringer et al.

PHYSICAL REVIEW LETTERS (2018)

Article Physics, Multidisciplinary

Structure and Metallicity of Phase V of Hydrogen

Bartomeu Monserrat et al.

PHYSICAL REVIEW LETTERS (2018)

Article Chemistry, Multidisciplinary

Machine learning for the structure-energy-property landscapes of molecular crystals

Felix Musil et al.

CHEMICAL SCIENCE (2018)

Article Chemistry, Multidisciplinary

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Daniel W. Davies et al.

CHEMICAL SCIENCE (2018)

Article Chemistry, Multidisciplinary

Grain boundary phases in bcc metals

T. Frolov et al.

NANOSCALE (2018)

Review Multidisciplinary Sciences

Machine learning for molecular and materials science

Keith T. Butler et al.

NATURE (2018)

Article Chemistry, Multidisciplinary

An evolutionary algorithm for the discovery of porous organic cages

Enrico Berardo et al.

CHEMICAL SCIENCE (2018)

Article Nanoscience & Nanotechnology

High-Temperature Superconductivity in a Th-H System under Pressure Conditions

Alexander G. Kvashnin et al.

ACS APPLIED MATERIALS & INTERFACES (2018)

Article Multidisciplinary Sciences

Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity

Ivan A. Kruglov et al.

SCIENCE ADVANCES (2018)

Article Materials Science, Multidisciplinary

Predicting the ground-state structure of sodium boride

Xin-Ling He et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Multidisciplinary

Synthesis and Stability of Lanthanum Superhydrides

Zachary M. Geballe et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

Article Chemistry, Physical

Crystal structure prediction: reflections on present status and challenges

Artem R. Oganov

FARADAY DISCUSSIONS (2018)

Article Chemistry, Physical

The stability and unexpected chemistry of oxide clusters

Xiaohu Yu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Computational Search for Novel Hard Chromium-Based Materials

Alexander G. Kvashnin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Physics, Condensed Matter

Construction of crystal structure prototype database: methods and applications

Chuanxun Su et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Multidisciplinary

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

Junjie Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

A stable compound of helium and sodium at high pressure

Xiao Dong et al.

NATURE CHEMISTRY (2017)

Article Physics, Multidisciplinary

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

Michael Ashton et al.

PHYSICAL REVIEW LETTERS (2017)

Article Multidisciplinary Sciences

Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure

Hanyu Liu et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Article Chemistry, Multidisciplinary

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

Alexander G. Shtukenberg et al.

CHEMICAL SCIENCE (2017)

Article Multidisciplinary Sciences

Universal fragment descriptors for predicting properties of inorganic crystals

Olexandr Isayev et al.

NATURE COMMUNICATIONS (2017)

Article Materials Science, Multidisciplinary

Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors

Josh E. Campbell et al.

JOURNAL OF MATERIALS CHEMISTRY C (2017)

Article Chemistry, Multidisciplinary

ζ-Glycine: insight into the mechanism of a polymorphic phase transition

Craig L. Bull et al.

Article Chemistry, Physical

Revealing and exploiting hierarchical material structure through complex atomic networks

Sebastian E. Ahnert et al.

NPJ COMPUTATIONAL MATERIALS (2017)

Article Multidisciplinary Sciences

Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2

Hayk A. Zakaryan et al.

SCIENTIFIC REPORTS (2017)

Proceedings Paper Physics, Applied

Raman scattering and X-ray diffraction studies on phase III of solid hydrogen

Y. Akahama et al.

JOINT AIRAPT-25TH & EHPRG-53RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, 2015 (2017)

Article Materials Science, Multidisciplinary

Refined phase diagram of the H-S system with high-Tc superconductivity

Ivan Kruglov et al.

PHYSICAL REVIEW B (2017)

Article Mathematics

Volunteer computing for computational materials design

N. Khrapov et al.

LOBACHEVSKII JOURNAL OF MATHEMATICS (2017)

Article Chemistry, Multidisciplinary

DDT Polymorphism and the Lethality of Crystal Forms

Jingxiang Yang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Chemistry, Multidisciplinary

The Third Ambient Aspirin Polymorph

Alexander G. Shtukenberg et al.

CRYSTAL GROWTH & DESIGN (2017)

Article Materials Science, Multidisciplinary

Double-layer ice from first principles

Ji Chen et al.

PHYSICAL REVIEW B (2017)

Article Chemistry, Physical

High-Pressure Synthesis and Characterization of Incompressible Titanium Pernitride

Venkata S. Bhadram et al.

CHEMISTRY OF MATERIALS (2016)

Article Chemistry, Multidisciplinary

First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides

Wenmei Ming et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Multidisciplinary

Resorcinol Crystallization from the Melt: A New Ambient Phase and New Riddles

Qiang Zhu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Multidisciplinary

Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface

Sergey Lepeshkin et al.

NANOSCALE (2016)

News Item Multidisciplinary Sciences

THE MATERIAL CODE

Nicola Nosengo

NATURE (2016)

Article Multidisciplinary Sciences

Evidence for a new phase of dense hydrogen above 325 gigapascals

Philip Dalladay-Simpson et al.

NATURE (2016)

Article Physics, Multidisciplinary

Crystal structure of the superconducting phase of sulfur hydride

Mari Einaga et al.

NATURE PHYSICS (2016)

Article Chemistry, Physical

Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite

Robert F. Moran et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Physics, Multidisciplinary

Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice

Fabiano Corsetti et al.

PHYSICAL REVIEW LETTERS (2016)

Article Physics, Multidisciplinary

Sampling Polymorphs of Ionic Solids using Random Superlattices

Vladan Stevanovic

PHYSICAL REVIEW LETTERS (2016)

Article Physics, Multidisciplinary

Two Dimensional Ice from First Principles: Structures and Phase Transitions

Ji Chen et al.

PHYSICAL REVIEW LETTERS (2016)

Article Multidisciplinary Sciences

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere et al.

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)

Review Nanoscience & Nanotechnology

Computational predictions of energy materials using density functional theory

Anubhav Jain et al.

NATURE REVIEWS MATERIALS (2016)

Article Materials Science, Multidisciplinary

Grand-canonical evolutionary algorithm for the prediction of two-dimensional materials

Benjamin C. Revard et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Dissociation products and structures of solid H2S at strong compression

Yinwei Li et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Hexagonal structure of phase III of solid hydrogen

Bartomeu Monserrat et al.

PHYSICAL REVIEW B (2016)

Article Physics, Fluids & Plasmas

Structural analysis of high-dimensional basins of attraction

Stefano Martiniani et al.

PHYSICAL REVIEW E (2016)

Article Materials Science, Multidisciplinary

Hydrogen sulfide at high pressure: Change in stoichiometry

Alexander F. Goncharov et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Carbon nitride frameworks and dense crystalline polymorphs

Chris J. Pickard et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Genetic algorithm optimization of defect clusters in crystalline materials

Amy Kaczmarowski et al.

COMPUTATIONAL MATERIALS SCIENCE (2015)

Article Materials Science, Multidisciplinary

Inverse design of materials by multi-objective differential evolution

Yue-Yu Zhang et al.

COMPUTATIONAL MATERIALS SCIENCE (2015)

Article Chemistry, Physical

Raman spectroscopy of hot hydrogen above 200 GPa

Ross T. Howie et al.

NATURE MATERIALS (2015)

Article Chemistry, Physical

Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study

Shuyin Yu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Materials Science, Multidisciplinary

Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of the BaTiO3(001) surface

Pengcheng Chen et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

First-principles structure determination of interface materials: The NixInAs nickelides

Georg Schusteritsch et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

Qiang Zhu et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Low-density silicon allotropes for photovoltaic applications

Maximilian Amsler et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Low-energy tetrahedral polymorphs of carbon, silicon, and germanium

Andres Mujica et al.

PHYSICAL REVIEW B (2015)

Article Physics, Multidisciplinary

High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor

Ion Errea et al.

PHYSICAL REVIEW LETTERS (2015)

Article Multidisciplinary Sciences

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

Andrew J. Mannix et al.

SCIENCE (2015)

Article Chemistry, Physical

A Novel Phase of Li15Si4 Synthesized under Pressure

Zhidan Zeng et al.

ADVANCED ENERGY MATERIALS (2015)

Article Materials Science, Multidisciplinary

Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces

Rebecca J. Nicholls et al.

ADVANCED ENGINEERING MATERIALS (2015)

Article Chemistry, Physical

Synthesis of an open-framework allotrope of silicon

Duck Young Kim et al.

NATURE MATERIALS (2015)

Article Chemistry, Physical

Is orthorhombic iron tetraboride superhard?

Qianqian Wang et al.

JOURNAL OF MATERIOMICS (2015)

Review Chemistry, Multidisciplinary

High Pressure Electrides: A Predictive Chemical and Physical Theory

Mao-Sheng Miao et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Thermodynamics

Stability of 41 metal-boron systems at 0 GPa and 30 GPa from first principles

A. G. Van der Geest et al.

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2014)

Review Chemistry, Multidisciplinary

Predicting crystal structures of organic compounds

Sarah L. Price

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Physical

Hardness of FeB4: Density functional theory investigation

Miao Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

A genetic algorithm for first principles global structure optimization of supported nano structures

Lasse B. Vilhelmsen et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Interface Structure Prediction from First-Principles

Xin Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Multidisciplinary

Direct Band Gap Silicon Allotropes

Qianqian Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Multidisciplinary Sciences

Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate

Andrzej Falenty et al.

NATURE (2014)

Article Chemistry, Multidisciplinary

Observation of an all-boron fullerene

Hua-Jin Zhai et al.

NATURE CHEMISTRY (2014)

Article Chemistry, Physical

Variable-composition structural optimization and experimental verification of MnB3 and MnB4

Haiyang Niu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Materials Science, Multidisciplinary

Thermodynamically stable lithium silicides and germanides from density functional theory calculations

Andrew J. Morris et al.

PHYSICAL REVIEW B (2014)

Article Materials Science, Multidisciplinary

Predicting interface structures: From SrTiO3 to graphene

Georg Schusteritsch et al.

PHYSICAL REVIEW B (2014)

Article Materials Science, Multidisciplinary

Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure

S. Ninet et al.

PHYSICAL REVIEW B (2014)

Article Physics, Multidisciplinary

Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm

X. Zhao et al.

PHYSICAL REVIEW LETTERS (2014)

Article Physics, Multidisciplinary

New Reconstructions of the (110) Surface of Rutile TiO2 Predicted by an Evolutionary Method

Qinggao Wang et al.

PHYSICAL REVIEW LETTERS (2014)

Article Physics, Multidisciplinary

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

Xiang-Feng Zhou et al.

PHYSICAL REVIEW LETTERS (2014)

Article Multidisciplinary Sciences

Rational design of all organic polymer dielectrics

Vinit Sharma et al.

NATURE COMMUNICATIONS (2014)

Article Multidisciplinary Sciences

Planar hexagonal B-36 as a potential basis for extended single-atom layer boron sheets

Zachary A. Piazza et al.

NATURE COMMUNICATIONS (2014)

Article Computer Science, Interdisciplinary Applications

New developments in evolutionary structure prediction algorithm USPEX

Andriy O. Lyakhov et al.

COMPUTER PHYSICS COMMUNICATIONS (2013)

Article Chemistry, Physical

First-principles structural design of superhard materials

Xinxin Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

Michele Ceriotti et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Physics, Condensed Matter

A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials

William W. Tipton et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2013)

Article Chemistry, Physical

A hybrid computational-experimental approach for automated crystal structure solution

Bryce Meredig et al.

NATURE MATERIALS (2013)

Review Chemistry, Physical

The high-throughput highway to computational materials design

Stefano Curtarolo et al.

NATURE MATERIALS (2013)

Article Materials Science, Multidisciplinary

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

Bartomeu Monserrat et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

Evolutionary method for predicting surface reconstructions with variable stoichiometry

Qiang Zhu et al.

PHYSICAL REVIEW B (2013)

Article Physics, Multidisciplinary

Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

H. J. Xiang et al.

PHYSICAL REVIEW LETTERS (2013)

Article Physics, Multidisciplinary

Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries

T. Frolov et al.

PHYSICAL REVIEW LETTERS (2013)

Article Physics, Multidisciplinary

Discovery of a Superhard Iron Tetraboride Superconductor

Huiyang Gou et al.

PHYSICAL REVIEW LETTERS (2013)

Article Multidisciplinary Sciences

Unexpected Stable Stoichiometries of Sodium Chlorides

Weiwei Zhang et al.

SCIENCE (2013)

Article Multidisciplinary Sciences

Structural phase transformations in metallic grain boundaries

Timofey Frolov et al.

NATURE COMMUNICATIONS (2013)

Article Chemistry, Multidisciplinary

Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

Qiang Zhu et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2012)

Article Chemistry, Multidisciplinary

Evolutionary metadynamics: a novel method to predict crystal structures

Qiang Zhu et al.

CRYSTENGCOMM (2012)

Article Chemistry, Multidisciplinary

Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store

Masaaki Kitano et al.

NATURE CHEMISTRY (2012)

Article Materials Science, Multidisciplinary

Structure, bonding, and possible superhardness of CrB4

Haiyang Niu et al.

PHYSICAL REVIEW B (2012)

Article Physics, Multidisciplinary

First-Principles Determination of the Structure of Magnesium Borohydride

Xiang-Feng Zhou et al.

PHYSICAL REVIEW LETTERS (2012)

Article Multidisciplinary Sciences

Superconductive sodalite-like clathrate calcium hydride at high pressures

Hui Wang et al.

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

Article Physics, Multidisciplinary

Ice structures, patterns, and processes: A view across the icefields

Thorsten Bartels-Rausch et al.

REVIEWS OF MODERN PHYSICS (2012)

Article Multidisciplinary Sciences

Understanding the nature of superhard graphite

Salah Eddine Boulfelfel et al.

SCIENTIFIC REPORTS (2012)

Review Chemistry, Multidisciplinary

How Evolutionary Crystal Structure Prediction Works-and Why

Artem R. Oganov et al.

ACCOUNTS OF CHEMICAL RESEARCH (2011)

Article Chemistry, Multidisciplinary

Porous and Dense Magnesium Borohydride Frameworks: Synthesis, Stability, and Reversible Absorption of Guest Species

Yaroslav Filinchuk et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

Article Computer Science, Interdisciplinary Applications

XTALOPT: An open-source evolutionary algorithm for crystal structure prediction

David C. Lonie et al.

COMPUTER PHYSICS COMMUNICATIONS (2011)

Article Chemistry, Inorganic & Nuclear

Data Mined Ionic Substitutions for the Discovery of New Compounds

Geoffroy Hautier et al.

INORGANIC CHEMISTRY (2011)

Review Physics, Condensed Matter

Ab initio random structure searching

Chris J. Pickard et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2011)

Article Chemistry, Physical

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

Joerg Behler

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

Ab initio study of intrinsic defects in zirconolite

Jack Mulroue et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction

Andrew J. Morris et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Denser than diamond: Ab initio search for superdense carbon allotropes

Qiang Zhu et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

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

Andriy O. Lyakhov et al.

PHYSICAL REVIEW B (2011)

Article Physics, Multidisciplinary

Predicted Pressure-Induced s-Band Ferromagnetism in Alkali Metals

Chris J. Pickard et al.

PHYSICAL REVIEW LETTERS (2011)

Article Physics, Multidisciplinary

Low-Temperature Phase Transformation from Graphite to sp3 Orthorhombic Carbon

Jian-Tao Wang et al.

PHYSICAL REVIEW LETTERS (2011)

Editorial Material Multidisciplinary Sciences

The Phase Behavior of Interfaces

Martin P. Harmer

SCIENCE (2011)

Article Crystallography

Current approaches to predicting molecular organic crystal structures

Graeme M. Day

Crystallography Reviews (2011)

Article Multidisciplinary Sciences

From computational discovery to experimental characterization of a high hole mobility organic crystal

Anatoliy N. Sokolov et al.

NATURE COMMUNICATIONS (2011)

Article Chemistry, Multidisciplinary

Crystal fingerprint space - a novel paradigm for studying crystal-structure sets

Mario Valle et al.

ACTA CRYSTALLOGRAPHICA SECTION A (2010)

Article Chemistry, Physical

The distorted close-packed crystal structure of methane A

H. E. Maynard-Casely et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Crystal structure prediction using the minima hopping method

Maximilian Amsler et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Inorganic & Nuclear

Frequency distribution and selection of space groups in inorganic crystal chemistry

V. S. Urusov et al.

JOURNAL OF STRUCTURAL CHEMISTRY (2010)

Article Chemistry, Physical

Aluminium at terapascal pressures

Chris J. Pickard et al.

NATURE MATERIALS (2010)

Article Chemistry, Physical

A genetic algorithm for predicting the structures of interfaces in multicomponent systems

Alvin L. -S. Chua et al.

NATURE MATERIALS (2010)

Article Materials Science, Multidisciplinary

Crystal structure prediction via particle-swarm optimization

Yanchao Wang et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Evidence from x-ray diffraction of orientational ordering in phase III of solid hydrogen at pressures up to 183 GPa

Yuichi Akahama et al.

PHYSICAL REVIEW B (2010)

Article Physics, Multidisciplinary

Body-Centered Tetragonal C4: A Viable sp3 Carbon Allotrope

Koichiro Umemoto et al.

PHYSICAL REVIEW LETTERS (2010)

Article Physics, Multidisciplinary

New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search

A. N. Kolmogorov et al.

PHYSICAL REVIEW LETTERS (2010)

Article Physics, Multidisciplinary

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Article Multidisciplinary Sciences

Quantum computing with defects

J. R. Weber et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)

Article Chemistry, Physical

How to quantify energy landscapes of solids

Artem R. Oganov et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

Crystal Structure of Ammonia Monohydrate Phase II

A. Dominic Fortes et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Multidisciplinary Sciences

Ionic high-pressure form of elemental boron

Artem R. Oganov et al.

NATURE (2009)

Article Multidisciplinary Sciences

Transparent dense sodium

Yanming Ma et al.

NATURE (2009)

Article Materials Science, Multidisciplinary

Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches

Andrew J. Morris et al.

PHYSICAL REVIEW B (2009)

Article Physics, Multidisciplinary

Superhard Monoclinic Polymorph of Carbon

Quan Li et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Understanding the Clean Interface between Covalent Si and Ionic Al2O3

H. J. Xiang et al.

PHYSICAL REVIEW LETTERS (2009)

Article Materials Science, Multidisciplinary

On the hardness of a new boron phase, orthorhombic γ-B28

V. L. Solozhenko et al.

JOURNAL OF SUPERHARD MATERIALS (2008)

Article Multidisciplinary Sciences

Electric field control of the LaAlO3/SrTiO3 interface ground state

A. D. Caviglia et al.

NATURE (2008)

Article Chemistry, Physical

Highly compressed ammonia forms an ionic crystal

Chris J. Pickard et al.

NATURE MATERIALS (2008)

Article Materials Science, Multidisciplinary

Hydrogen/silicon complexes in silicon from computational searches

Andrew J. Morris et al.

PHYSICAL REVIEW B (2008)

Article Physics, Multidisciplinary

Structure of phase III of solid hydrogen

Chris J. Pickard et al.

NATURE PHYSICS (2007)

Article Chemistry, Physical

Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment

Marek Sierka et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Chemistry, Multidisciplinary

Global minimum structure searches via particle swarm optimization

Seth T. Call et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Article Physics, Multidisciplinary

Structural relaxation made simple

Erik Bitzek et al.

PHYSICAL REVIEW LETTERS (2006)

Article Chemistry, Physical

Design of a molecular quasicrystal

Zhongfu Zhou et al.

CHEMPHYSCHEM (2006)

Article Physics, Multidisciplinary

High-pressure phases of silane

Chris J. Pickard et al.

PHYSICAL REVIEW LETTERS (2006)

Article Chemistry, Physical

Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications

Artem R. Oganov et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Multidisciplinary

Are the structures of twist grain boundaries in silicon ordered at 0 K?

S von Alfthan et al.

PHYSICAL REVIEW LETTERS (2006)

Article Physics, Multidisciplinary

High-pressure effects in fluorinated HgBa2Ca2Cu3O8+δ

M Monteverde et al.

EUROPHYSICS LETTERS (2005)

Article Chemistry, Physical

The Pauling File, binaries edition

P Villars et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2004)

Article Chemistry, Physical

Finding the reconstructions of semiconductor surfaces via a genetic algorithm

FC Chuang et al.

SURFACE SCIENCE (2004)

Article Physics, Multidisciplinary

Reliable first-principles alloy thermodynamics via truncated cluster expansions

NA Zarkevich et al.

PHYSICAL REVIEW LETTERS (2004)

Article Physics, Multidisciplinary

Hydrogen dominant metallic alloys: High temperature superconductors?

NW Ashcroft

PHYSICAL REVIEW LETTERS (2004)

Article Multidisciplinary Sciences

Bonding changes in compressed superhard graphite

WL Mao et al.

SCIENCE (2003)

Article Multidisciplinary Sciences

High-density electron anions in a nanoporous single crystal:: [Ca24Al28O64]4+(4e-)

S Matsuishi et al.

SCIENCE (2003)

Review Biochemistry & Molecular Biology

Reactive oxygen species (ROS) and reactive nitrogen species (RNS) generation by silica in inflammation and fibrosis

B Fubini et al.

FREE RADICAL BIOLOGY AND MEDICINE (2003)

Article Physics, Multidisciplinary

Predicting crystal structures:: The Parrinello-Rahman method revisited -: art. no. 075503

R Martonák et al.

PHYSICAL REVIEW LETTERS (2003)

Article Physics, Condensed Matter

Identification of the tetra-interstitial in silicon

BJ Coomer et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2001)