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。Perspective on integrating machine learning into computational chemistry and materials science
Julia Westermayr et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Application of optimized grey discrete Verhulst-BP neural network model in settlement prediction of foundation pit
Chuang Zhang et al.
ENVIRONMENTAL EARTH SCIENCES (2019)
Experimental and artificial intelligence for determination of stable criteria in cyclic voltammetric process of medicinal herbs for biofuel cells
Su Shaosen et al.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2019)
Recent advances and applications of machine learning in solid-state materials science
Jonathan Schmidt et al.
NPJ COMPUTATIONAL MATERIALS (2019)
Research on Distribution Network Low Voltage Prediction Based on BP Neural Network
Wenbin Wang et al.
4TH INTERNATIONAL CONFERENCE ON ADVANCES IN ENERGY RESOURCES AND ENVIRONMENT ENGINEERING (2019)
Structural properties of small Li-n (n=5-8) atomic clusters via ab initio random structure searching: A look into the role of different implementations of long-range dispersion corrections
Darwin Barayang Putungan et al.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2018)
A strategy to apply machine learning to small datasets in materials science
Ying Zhang et al.
NPJ COMPUTATIONAL MATERIALS (2018)
Metallic VS2 Monolayer Polytypes as Potential Sodium-Ion Battery Anode via ab Initio Random Structure Searching
Darwin Barayang Putungan et al.
ACS Applied Materials & Interfaces (2016)
First-Principles Molecular Structure Search with a Genetic Algorithm
Adriana Supady et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Phosphorene as an anode material for Na-ion batteries: a first-principles study
Vadym V. Kulish et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
First-Principles Analysis of Defect-Mediated Li Adsorption on Graphene
Handan Yildirim et al.
ACS APPLIED MATERIALS & INTERFACES (2014)
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
P. Ganesh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
DFT-D3 Study of Some Molecular Crystals
Jonas Moellmann et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
An adaptive genetic algorithm for crystal structure prediction
S. Q. Wu et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries
Jingcang Su et al.
RSC ADVANCES (2014)
Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries
Xiaofeng Fan et al.
ACS APPLIED MATERIALS & INTERFACES (2013)
Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries
Yu Jing et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Ab initio random structure search for 13-atom clusters of fcc elements
J. P. Chou et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2013)
Optimizing transition states via kernel-based machine learning
Zachary D. Pozun et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Implementation of empirical dispersion corrections to density functional theory for periodic systems
Werner Reckien et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
High-pressure ionic and molecular phases of ammonia within density functional theory
Gareth I. G. Griffiths et al.
PHYSICAL REVIEW B (2012)
Density functional theory with London dispersion corrections
Stefan Grimme
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
A genetic algorithm for predicting the structures of interfaces in multicomponent systems
Alvin L. -S. Chua et al.
NATURE MATERIALS (2010)
Structures at high pressure from random searching
C. J. Pickard et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2009)
High-pressure phases of silane
Chris J. Pickard et al.
PHYSICAL REVIEW LETTERS (2006)