Study of surface heterogeneity and nitrogen functionalizing of biochars: Molecular modeling approach

Application of biochar for acid gas removal: experimental and statistical analysis using CO2

(2019) Hanieh Bamdad et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Molecular simulation of adsorption behaviors of methane, carbon dioxide and their mixtures on kerogen: Effect of kerogen maturity and moisture content

(2018) Liang Huang et al.   FUEL

Carbon dioxide capture by nitrogen containing organic materials – A density functional theory investigation

(2018) Bibek Dash   Computational and Theoretical Chemistry

Nitrogen Functionalized Biochar as a Renewable Adsorbent for Efficient CO2 Removal

(2018) Hanieh Bamdad et al.   ENERGY & FUELS

A Direct Observation of the Fine Aromatic Clusters and Molecular Structures of Biochars

(2017) Xin Xiao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Comparative study between physicochemical characterization of biochar and metal organic frameworks (MOFs) as gas adsorbents

(2016) Hanieh Bamdad et al.   CANADIAN JOURNAL OF CHEMICAL ENGINEERING

Effect of N-Containing Functional Groups on CO2 Adsorption of Carbonaceous Materials: A Density Functional Theory Approach

(2016) Geunsik Lim et al.   Journal of Physical Chemistry C

A new 3D conceptual structure modeling of biochars by molecular mechanic and molecular dynamic simulation

(2015) Nan Zhao et al.   JOURNAL OF SOILS AND SEDIMENTS

Variations in mineral element concentrations of poultry manure biochar obtained at different pyrolysis temperatures, and their effects on crop growth and mineral nutrition

(2015) A. Gunes et al.   SOIL USE AND MANAGEMENT

Adsorption of hydrogen sulfide by biochars derived from pyrolysis of different agricultural/forestry wastes

(2015) Guofeng Shang et al.   JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION

Photochemical and acoustic interactions of biochar with CO2and H2O: Applications in power generation and CO2capture

(2014) Wei-Yin Chen et al.   AICHE JOURNAL

A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution

(2014) Soonchul Kwon et al.   COMPUTATIONAL MATERIALS SCIENCE

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

(2014) Massimo Delle Piane et al.   Journal of Physical Chemistry C

Characterization and three-dimensional structural modeling of humic acid via molecular mechanics and molecular dynamic simulation

(2013) Nan Zhao et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Effect of crop residue biochar on soil acidity amelioration in strongly acidic tea garden soils

(2013) L. Wang et al.   SOIL USE AND MANAGEMENT

A Molecular Perspective on the d-Band Model: Synergy Between Experiment and Theory

(2013) Lars Gunnar Moody Pettersson et al.   TOPICS IN CATALYSIS

Molecular characterization of Ulex europaeus biochar obtained from laboratory heat treatment experiments – A pyrolysis–GC/MS study

(2012) Joeri Kaal et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Dynamic Molecular Structure of Plant Biomass-Derived Black Carbon (Biochar)

(2010) Marco Keiluweit et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Adsorption Characteristics of Sulfamethoxazole and Metronidazole on Activated Carbon

(2010) Elif Çalışkan et al.   SEPARATION SCIENCE AND TECHNOLOGY

Characterization of biochar from fast pyrolysis and gasification systems

(2009) Catherine E. Brewer et al.   Environmental Progress & Sustainable Energy

Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolate

(2009) Hasan Tanak et al.   JOURNAL OF MOLECULAR MODELING

Theoretical Studies for Lewis Acid−Base Interactions and C−H···O Weak Hydrogen Bonding in Various CO2Complexes

(2008) Kyung Hyun Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY A