Related references
Note: Only part of the references are listed.The Chemical Space Project
Jean-Louis Reymond
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Strategy for Extensible, Evolving Terminology for the Materials Genome Initiative Efforts
Talapady N. Bhat et al.
JOM (2015)
Rational Design of Organotin Polyesters
Aaron F. Baldwin et al.
MACROMOLECULES (2015)
Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation
Hom Sharma et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Accelerated materials property predictions and design using motif-based fingerprints
Tran Doan Huan et al.
PHYSICAL REVIEW B (2015)
Rational design and synthesis of polythioureas as capacitor dielectrics
Rui Ma et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications
Aaron F. Baldwin et al.
ADVANCED MATERIALS (2015)
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
Richard H. Taylor et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
XSEDE: Accelerating Scientific Discovery
John Towns et al.
COMPUTING IN SCIENCE & ENGINEERING (2014)
Predicting polymeric crystal structures by evolutionary algorithms
Qiang Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Effect of Incorporating Aromatic and Chiral Groups on the Dielectric Properties of Poly(dimethyltin esters)
Aaron F. Baldwin et al.
MACROMOLECULAR RAPID COMMUNICATIONS (2014)
Pathways towards ferroelectricity in hafnia
Tran Doan Huan et al.
PHYSICAL REVIEW B (2014)
Combinatorial screening for new materials in unconstrained composition space with machine learning
B. Meredig et al.
PHYSICAL REVIEW B (2014)
Computational strategies for polymer dielectrics design
C. C. Wang et al.
POLYMER (2014)
How can Databases assist with the Prediction of Chemical Compounds?
J. Christian Schoen
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2014)
Rational design of all organic polymer dielectrics
Vinit Sharma et al.
NATURE COMMUNICATIONS (2014)
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Shyue Ping Ong et al.
COMPUTATIONAL MATERIALS SCIENCE (2013)
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
James E. Saal et al.
JOM (2013)
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
Katja Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
The high-throughput highway to computational materials design
Stefano Curtarolo et al.
NATURE MATERIALS (2013)
Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study
C. C. Wang et al.
PHYSICAL REVIEW B (2013)
Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures
Tran Doan Huan et al.
PHYSICAL REVIEW B (2013)
The rational design of polyurea & polyurethane dielectric materials
R. G. Lorenzini et al.
POLYMER (2013)
Accelerating materials property predictions using machine learning
Ghanshyam Pilania et al.
SCIENTIFIC REPORTS (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
K. Vanommeslaeghe et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
K. Vanommeslaeghe et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
From the computer to the laboratory: materials discovery and design using first-principles calculations
Geoffroy Hautier et al.
JOURNAL OF MATERIALS SCIENCE (2012)
How Critical Are the van der Waals Interactions in Polymer Crystals?
Chun-Sheng Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
Saulius Grazulis et al.
NUCLEIC ACIDS RESEARCH (2012)
Low-energy structures of zinc borohydride Zn(BH4)2
Tran Doan Huan et al.
PHYSICAL REVIEW B (2012)
Density functional theory and the band gap problem
John P. Perdew
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Crystal structure prediction using the minima hopping method
Maximilian Amsler et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Eamonn D. Murray et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
USPEX - Evolutionary crystal structure prediction
Colin W. Glass et al.
COMPUTER PHYSICS COMMUNICATIONS (2006)
Integrated modeling program, applied chemical theory (IMPACT)
JL Banks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Materials informatics
Krishna Rajan
MATERIALS TODAY (2005)
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
S Goedecker
JOURNAL OF CHEMICAL PHYSICS (2004)
Chain distortion of m-linked aromatic polymers:: poly(m-phenylene) and poly(m-pyridine)
N Kobayashi et al.
MACROMOLECULES (2004)
Free energies of hydration from a generalized Born model and an ALL-atom force field
WL Jorgensen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Predicting crystal structures with data mining of quantum calculations
S Curtarolo et al.
PHYSICAL REVIEW LETTERS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Confirmation of the crystal structure of poly(p-phenylene benzobisoxazole) by the X-ray structure analysis of model compounds and the energy calculation
K Tashiro et al.
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS (2001)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
Share Paper
