4.7 Article Data Paper

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

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

DScribe: Library of descriptors for machine learning in materials science

Lauri Himanen et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Chemistry, Physical

Prediction of atomization energy using graph kernel and active learning

Yu-Hang Tang et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Biochemistry & Molecular Biology

Knowledge discovery through chemical space networks: the case of organic electronics

Christian Kunkel et al.

JOURNAL OF MOLECULAR MODELING (2019)

Article Chemistry, Multidisciplinary

Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

Kunal Ghosh et al.

ADVANCED SCIENCE (2019)

Article Chemistry, Physical

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

Annika Stuke et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Review Chemistry, Multidisciplinary

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Dorothea Golze et al.

FRONTIERS IN CHEMISTRY (2019)

Article Chemistry, Physical

Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design

Christian Kunkel et al.

CHEMISTRY OF MATERIALS (2019)

Review Chemistry, Multidisciplinary

The GW approximation: content, successes and limitations

Lucia Reining

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Engineering, Chemical

Machine learning for heterogeneous catalyst design and discovery

Bryan R. Goldsmith et al.

AICHE JOURNAL (2018)

Article Chemistry, Physical

SchNet - A deep learning architecture for molecules and materials

K. T. Schuett et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Multidisciplinary

Machine Learning Directed Search for Ultraincompressible, Superhard Materials

Aria Mansouri Tehrani et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Multidisciplinary

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

Benjamin Meyer et al.

CHEMICAL SCIENCE (2018)

Article Chemistry, Physical

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

Dorothea Golze et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Multidisciplinary Sciences

Chemical shifts in molecular solids by machine learning

Federico M. Paruzzo et al.

NATURE COMMUNICATIONS (2018)

Article Chemistry, Physical

Efficient Implicit Solvation Method for Full Potential DFT

Markus Sinstein et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

Felix A. Faber et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

The Elephant in the Room of Density Functional Theory Calculations

Stig Rune Jensen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Multidisciplinary Sciences

Quantum-chemical insights from deep tensor neural networks

Kristof T. Schuett et al.

NATURE COMMUNICATIONS (2017)

Article Multidisciplinary Sciences

Machine learning unifies the modeling of materials and molecules

Albert P. Bartok et al.

SCIENCE ADVANCES (2017)

Review Chemistry, Multidisciplinary

Organic Optoelectronic Materials: Mechanisms and Applications

Oksana Ostroverkhova

CHEMICAL REVIEWS (2016)

Article Materials Science, Multidisciplinary

Application of machine learning methods for the prediction of crystal system of cathode materials in lithium-ion batteries

M. Attarian Shandiz et al.

COMPUTATIONAL MATERIALS SCIENCE (2016)

Article Chemistry, Organic

The Modern Face of Synthetic Heterocyclic Chemistry

Chiara Cabrele et al.

JOURNAL OF ORGANIC CHEMISTRY (2016)

Article Chemistry, Physical

Virtual Screening for High Carrier Mobility in Organic Semiconductors

Christoph Schober et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Review Chemistry, Organic

Modern advances in heterocyclic chemistry in drug discovery

Alexandria P. Taylor et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2016)

Article Chemistry, Physical

Electronic spectra from TDDFT and machine learning in chemical space

Raghunathan Ramakrishnan et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

GW100: Benchmarking G0W0 for Molecular Systems

Michiel J. van Setten et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Multidisciplinary

InChI, the IUPAC International Chemical Identifier

Stephen R. Heller et al.

JOURNAL OF CHEMINFORMATICS (2015)

Article Materials Science, Multidisciplinary

Combinatorial screening for new materials in unconstrained composition space with machine learning

B. Meredig et al.

PHYSICAL REVIEW B (2014)

Article Multidisciplinary Sciences

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan et al.

SCIENTIFIC DATA (2014)

Article Physics, Multidisciplinary

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Igor Ying Zhang et al.

NEW JOURNAL OF PHYSICS (2013)

Article Chemistry, Medicinal

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Lars Ruddigkeit et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Physics, Multidisciplinary

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Multidisciplinary

Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

Noa Marom et al.

CRYSTAL GROWTH & DESIGN (2011)

Article Chemistry, Multidisciplinary

Open Babel: An open chemical toolbox

Noel M. O'Boyle et al.

JOURNAL OF CHEMINFORMATICS (2011)

Review Computer Science, Interdisciplinary Applications

Ab initio molecular simulations with numeric atom-centered orbitals

Volker Blum et al.

COMPUTER PHYSICS COMMUNICATIONS (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)

Article Chemistry, Medicinal

Basis set exchange: A community database for computational sciences

Karen L. Schuchardt et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database: a quarter of a million crystal structures and rising

FH Allen

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)