Binding affinity of terrestrial and aquatic humics toward organic xenobiotics
详细信息 查看全文
- 作者：Bojidarka Ivanova ; B.Ivanova@infu.uni-dortmund.de" class="auth_mail" title="E-mail the corresponding author ; B.Ivanova@web.de" class="auth_mail" title="E-mail the corresponding author ; Michael Spiteller
- 关键词：B3PW91 ; hybrid functional (quantum chemical method) ; DFT ; density functional theory (quantum chemical method) ; ESI ; electrospray ionization (mass spectrometry) ; ESPs ; electrostatic potentials ; FAs ; fulvic acids ; HAs ; humic acids ; MP2 ; second-order Mø ; ller&ndash ; Pleset perturbation theory (quantum chemical method) ; NBO ; natural bond orbital (analysis) ; NEC ; natural electron configuration ; PCM ; polarizable continuum model (quantum chemical method) ; SDD ; Stuttgart&ndash ; Dresden pseudopotentia
- 刊名：Journal of Environmental Chemical Engineering
- 出版年：2016
- 出版时间：March 2016
- 年：2016
- 卷：4
- 期：1
- 页码：498-510
- 全文大小：2241 K
文摘
- class="listitem" id="list_lis0005">
- class="label">•
Molecular modeling of binding affinity of seven models of fulvic acids and six models of humic acids.
- class="label">•
Mono-, di-, tri-and polydeprotonation and polyprotonation ability.
- class="label">•
Humics/organic xenobiotic covalent and π-stacking interaction.
- class="label">•
Environmental modeling of biogeochemical processes.