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。High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor
Austin Clyde et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)
Accelerated Atomistic Modeling of Solid-State Battery Materials With Machine Learning
Haoyue Guo et al.
FRONTIERS IN ENERGY RESEARCH (2021)
Organic Cathode Materials for Lithium-Ion Batteries: Past, Present, and Future
Hailong Lyu et al.
ADVANCED ENERGY AND SUSTAINABILITY RESEARCH (2021)
RyR1-targeted drug discovery pipeline integrating FRET-based high-throughput screening and human myofiber dynamic Ca2+ assays
Robyn T. Rebbeck et al.
SCIENTIFIC REPORTS (2020)
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization
Jon Paul Janet et al.
ACS CENTRAL SCIENCE (2020)
First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates
Bingbing Zhang et al.
CHEMISTRY OF MATERIALS (2020)
Molecular structure-redox potential relationship for organic electrode materials: density functional theory-Machine learning approach
O. Allam et al.
MATERIALS TODAY ENERGY (2020)
Electrochemical Properties of Boron-Doped Fullerene Derivatives for Lithium-Ion Battery Applications
Parveen Sood et al.
CHEMPHYSCHEM (2018)
Density Functional Theory Modeling-Assisted Investigation of Thermodynamics and Redox Properties of Boron-Doped Corannulenes for Cathodes in Lithium-Ion Batteries
Jiwoong Kang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Electrochemical and electronic properties of nitrogen doped fullerene and its derivatives for lithium-ion battery applications
Parveen Sood et al.
JOURNAL OF ENERGY CHEMISTRY (2018)
Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study
Yuntong Zhu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2018)
Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization
Henry C. Herbol et al.
NPJ COMPUTATIONAL MATERIALS (2018)
A high-throughput pipeline for validation of antibodies
Krzysztof Sikorski et al.
NATURE METHODS (2018)
Ab Initio Calculations of the Redox Potentials of Additives for Lithium-Ion Batteries and Their Prediction through Machine Learning
Yasuharu Okamoto et al.
ACS OMEGA (2018)
tcpl: the ToxCast pipeline for high- throughput screening data
Dayne L. Filer et al.
BIOINFORMATICS (2017)
Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models
Jonathan Jun Feng Chen et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
Qimin Yan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
On nearsightedness in metallic systems for O(N) Density Functional Theory calculations: A case study on aluminum
Phanish Suryanarayana
CHEMICAL PHYSICS LETTERS (2017)
Systematic Molecular Design of Ketone Derivatives of Aromatic Molecules for Lithium-Ion Batteries: First-Principles DFT Modeling
Jong Hoo Park et al.
CHEMSUSCHEM (2017)
First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries
Ki Chul Kim et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach
Sunghee Kim et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
High-Density Lithium-Ion Energy Storage Utilizing the Surface Redox Reactions in Folded Graphene Films
Tianyuan Liu et al.
CHEMISTRY OF MATERIALS (2015)
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
Lei Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials
Richard L. Martin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Towards sustainable and versatile energy storage devices: an overview of organic electrode materials
Zhiping Song et al.
ENERGY & ENVIRONMENTAL SCIENCE (2013)
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Art D. Bochevarov et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
Julian Schwartz et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Organic Electrode Materials for Rechargeable Lithium Batteries
Yanliang Liang et al.
ADVANCED ENERGY MATERIALS (2012)
HTPheno: An image analysis pipeline for high-throughput plant phenotyping
Anja Hartmann et al.
BMC BIOINFORMATICS (2011)
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
Shyue Ping Ong et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
Engineering of a High-Throughput Screening System to Identify Cellulosic Biomass, Pretreatments, and Enzyme Formulations That Enhance Sugar Release
Michael H. Studer et al.
BIOTECHNOLOGY AND BIOENGINEERING (2010)
RNAither, an automated pipeline for the statistical analysis of high-throughput RNAi screens
Nora Rieber et al.
BIOINFORMATICS (2009)
The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities
D Vidal et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions
Z Deng et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution
P Winget et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance
A Bender et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier
A Bender et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme
L Xue et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Reoptimization of MDL keys for use in drug discovery
JL Durant et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
P Winget et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
分享论文
