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。Understanding Relationships between Free Volume and Oxygen Absorption in Ionic Liquids
Malia B. Wenny et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2022)
User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
Joachim Eichenlaub et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Advances in applications of ionic liquids for phase change CO2 capture
Wufeng Jiang et al.
CHEMICAL ENGINEERING JOURNAL (2022)
Ionic liquids synthesis and applications: An overview
Sandip K. Singh et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
A review on created QSPR models for predicting ionic liquids properties and their reliability from chemometric point of view
Bakhtyar Sepehri
JOURNAL OF MOLECULAR LIQUIDS (2020)
Development of quantitative structure-property relationship (QSPR) models for predicting the thermal hazard of ionic liquids: A review of methods and models
Juncheng Jiang et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
TRAVIS-A free analyzer for trajectories from molecular simulation
M. Brehm et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Ionic Liquids Toxicity-Benefits and Threats
Jolanta Flieger et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2020)
Molecular insight into the anion effect and free volume effect of CO2 solubility in multivalent ionic liquids
Xiaoyang Liu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Understanding the fluidity of condensed phase systems in terms of voidsnovel algorithm, implementation and application
Sascha Gehrke et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids
Quintin R. Sheridan et al.
CHEMICAL REVIEWS (2018)
Is it possible to improve the quality of predictions from an intelligent use of multiple QSAR/QSPR/QSTR models?
Kunal Roy et al.
JOURNAL OF CHEMOMETRICS (2018)
A systematic review on CO2 capture with ionic liquids: Current status and future prospects
Mahsa Aghaie et al.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2018)
Gas solubility in long-chain imidazolium-based ionic liquids
Chengna Dai et al.
AICHE JOURNAL (2017)
Geometry optimization method versus predictive ability in QSPR modeling for ionic liquids
Anna Rybinska et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models
D. L. J. Alexander et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Correlating fractional free volume to CO2 selectivity in [Rmim][Tf2N] ionic liquids
W. Jeffrey Horne et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2014)
A flexible algorithm for calculating pair interactions on SIMD architectures
Szilard Pall et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future
Rudra Narayan Das et al.
MOLECULAR DIVERSITY (2013)
Free volume in ionic liquids: a connection of experimentally accessible observables from PALS and PVT experiments with the molecular structure from XRD data
Witali Beichel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Free Volume as the Basis of Gas Solubility and Selectivity in Imidazolium-Based Ionic Liquids
Matthew S. Shannon et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2012)
Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?
Todd M. Martin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
CL&P: A generic and systematic force field for ionic liquids modeling
Jose N. Canongia Lopes et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell et al.
JOURNAL OF CHEMINFORMATICS (2012)
The molecular characteristics dominating the solubility of gases in ionic liquids
Yu-Feng Hu et al.
CHEMICAL SOCIETY REVIEWS (2011)
On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design
Kunal Roy et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2011)
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Alpeshkumar K. Malde et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Best Practices for QSAR Model Development, Validation, and Exploitation
Alexander Tropsha
MOLECULAR INFORMATICS (2010)
Environmental fate and toxicity of ionic liquids: A review
Thi Phuong Thuy Pham et al.
WATER RESEARCH (2010)
Current Mathematical Methods Used in QSAR/QSPR Studies
Peixun Liu et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2009)
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations
L. Martinez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Improving carbon dioxide solubility in ionic liquids
Mark J. Muldoon et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
On selection of training and test sets for the development of predictive QSAR models
JT Leonard et al.
QSAR & COMBINATORIAL SCIENCE (2006)
Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score
G Chen et al.
JOURNAL OF COMBINATORIAL CHEMISTRY (2005)
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
A Tropsha et al.
QSAR & COMBINATORIAL SCIENCE (2003)
The complementary roles of molecular surface electrostatic Potentials and average local ionization energies with respect to electrophilic processes
P Politzer et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
V Consonni et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
Ionic liquids. Green solvents for the future
MJ Earle et al.
PURE AND APPLIED CHEMISTRY (2000)