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。DScribe: Library of descriptors for machine learning in materials science
Lauri Himanen et al.
COMPUTER PHYSICS COMMUNICATIONS (2020)
Prediction of atomization energy using graph kernel and active learning
Yu-Hang Tang et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Knowledge discovery through chemical space networks: the case of organic electronics
Christian Kunkel et al.
JOURNAL OF MOLECULAR MODELING (2019)
Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra
Kunal Ghosh et al.
ADVANCED SCIENCE (2019)
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
Dorothea Golze et al.
FRONTIERS IN CHEMISTRY (2019)
Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design
Christian Kunkel et al.
CHEMISTRY OF MATERIALS (2019)
The GW approximation: content, successes and limitations
Lucia Reining
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Machine learning for heterogeneous catalyst design and discovery
Bryan R. Goldsmith et al.
AICHE JOURNAL (2018)
SchNet - A deep learning architecture for molecules and materials
K. T. Schuett et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Machine Learning Directed Search for Ultraincompressible, Superhard Materials
Aria Mansouri Tehrani et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
Benjamin Meyer et al.
CHEMICAL SCIENCE (2018)
First-principles stability ranking of molecular crystal polymorphs with the DFT plus MBD approach
Johannes Hoja et al.
FARADAY DISCUSSIONS (2018)
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)
Chemical shifts in molecular solids by machine learning
Federico M. Paruzzo et al.
NATURE COMMUNICATIONS (2018)
Efficient Implicit Solvation Method for Full Potential DFT
Markus Sinstein et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error
Felix A. Faber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Quantum-chemical insights from deep tensor neural networks
Kristof T. Schuett et al.
NATURE COMMUNICATIONS (2017)
Machine learning unifies the modeling of materials and molecules
Albert P. Bartok et al.
SCIENCE ADVANCES (2017)
Organic Optoelectronic Materials: Mechanisms and Applications
Oksana Ostroverkhova
CHEMICAL REVIEWS (2016)
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)
The Modern Face of Synthetic Heterocyclic Chemistry
Chiara Cabrele et al.
JOURNAL OF ORGANIC CHEMISTRY (2016)
Virtual Screening for High Carrier Mobility in Organic Semiconductors
Christoph Schober et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Modern advances in heterocyclic chemistry in drug discovery
Alexandria P. Taylor et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2016)
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
Matti Ropo et al.
SCIENTIFIC DATA (2016)
Bronsted acid-promoted synthesis of common heterocycles and related bio-active and functional molecules
Sudipta Ponra et al.
RSC ADVANCES (2016)
Electronic spectra from TDDFT and machine learning in chemical space
Raghunathan Ramakrishnan et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
GW100: Benchmarking G0W0 for Molecular Systems
Michiel J. van Setten et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
InChI, the IUPAC International Chemical Identifier
Stephen R. Heller et al.
JOURNAL OF CHEMINFORMATICS (2015)
Combinatorial screening for new materials in unconstrained composition space with machine learning
B. Meredig et al.
PHYSICAL REVIEW B (2014)
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan et al.
SCIENTIFIC DATA (2014)
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
Anthony M. Reilly et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
Igor Ying Zhang et al.
NEW JOURNAL OF PHYSICS (2013)
Semiconducting π-Conjugated Systems in Field-Effect Transistors: A Material Odyssey of Organic Electronics
Chengliang Wang et al.
CHEMICAL REVIEWS (2012)
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)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp et al.
PHYSICAL REVIEW LETTERS (2012)
Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations
Noa Marom et al.
CRYSTAL GROWTH & DESIGN (2011)
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Johannes Hachmann et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
Basis set exchange: A community database for computational sciences
Karen L. Schuchardt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The Cambridge Structural Database: a quarter of a million crystal structures and rising
FH Allen
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)