标题
DFT study of water adsorption on lignite molecule surface
作者
关键词
Electrostatic potential, Energy decomposition analysis, Lignite, Reduced density gradient, Water adsorption
出版物
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 1, Pages -
出版商
Springer Nature
发表日期
2017-01-07
DOI
10.1007/s00894-016-3194-7
参考文献
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- (2017) Junhong Wu et al. FUEL
- Removal of oxygen functional groups in lignite by hydrothermal dewatering: An experimental and DFT study
- (2016) Jianzhong Liu et al. FUEL
- Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?
- (2016) Dandan Yuan et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3
- (2016) Filip Sagan et al. Crystals
- Quantum Chemical Investigations on Molecular Clusters
- (2014) Shridhar R. Gadre et al. CHEMICAL REVIEWS
- Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
- (2014) Tian Lu et al. STRUCTURAL CHEMISTRY
- Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters
- (2013) Arjun Saha et al. Journal of Chemical Theory and Computation
- The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance
- (2013) Sergio Manzetti et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Thermogravimetric study and modeling for the drying of a Chinese lignite
- (2013) Arash Tahmasebi et al. Asia-Pacific Journal of Chemical Engineering
- A review on water in low rank coals: The existence, interaction with coal structure and effects on coal utilization
- (2012) Jianglong Yu et al. FUEL PROCESSING TECHNOLOGY
- A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
- (2012) Holger Kruse et al. JOURNAL OF CHEMICAL PHYSICS
- The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set
- (2012) Wei Gao et al. JOURNAL OF MOLECULAR MODELING
- Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)
- (2012) Nian-Xiang Qiu et al. Computational and Theoretical Chemistry
- Water vapour adsorption on coal
- (2011) Martina Švábová et al. FUEL
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The electrostatic potential: an overview
- (2011) Jane S. Murray et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2010) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
- (2009) Tushar van der Wijst et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Low-Rank Coal Drying Technologies—Current Status and New Developments
- (2009) Muthusamy Karthikeyan et al. DRYING TECHNOLOGY
- Energy decomposition analysis of covalent bonds and intermolecular interactions
- (2009) Peifeng Su et al. JOURNAL OF CHEMICAL PHYSICS
- Water sorption on coals
- (2009) Delphine Charrière et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
- (2009) Edward G. Hohenstein et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior
- (2009) Célia Fonseca Guerra et al. THEORETICAL CHEMISTRY ACCOUNTS
- Characteristics of Particulate Carbon Emissions from Real-World Chinese Coal Combustion
- (2008) Yuanxun Zhang et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
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