Density Functional Theory Investigation of the Contributions of π–π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds

Leonardo M. da Costa; Stanislav R. Stoyanov; Sergey Gusarov; Xiaoli Tan; Murray R. Gray; Jeffrey M. Stryker; Rik Tykwinski; J. Walkimar de M. Carneiro; Peter R. Seidl; Andriy Kovalenko

doi:10.1021/ef202010p

Density Functional Theory Investigation of the Contributions of π–π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds

Energy & Fuels ◽

10.1021/ef202010p ◽

2012 ◽

Vol 26 (5) ◽

pp. 2727-2735 ◽

Cited By ~ 59

Author(s):

Leonardo M. da Costa ◽

Stanislav R. Stoyanov ◽

Sergey Gusarov ◽

Xiaoli Tan ◽

Murray R. Gray ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Functional Theory ◽

Hydrogen Bonding Interactions ◽

Π Stacking

Effects of hydrogen bonding interactions on the redox potential and molecular vibrations of plastoquinone as studied using density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c3cp54742f ◽

2014 ◽

Vol 16 (24) ◽

pp. 11864 ◽

Cited By ~ 24

Author(s):

Ryota Ashizawa ◽

Takumi Noguchi

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Redox Potential ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Vibrations ◽

Functional Theory ◽

Hydrogen Bonding Interactions

Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation

The Journal of Physical Chemistry B ◽

10.1021/jp900228z ◽

2009 ◽

Vol 113 (16) ◽

pp. 5473-5477 ◽

Cited By ~ 27

Author(s):

G. De Luca ◽

A. Gugliuzza ◽

E. Drioli

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Polymer Membranes ◽

Functional Theory ◽

Modified Polymer ◽

Hydrogen Bonding Interactions

A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol

Journal of Molecular Modeling ◽

10.1007/s00894-017-3409-6 ◽

2017 ◽

Vol 23 (8) ◽

Cited By ~ 2

Author(s):

Yan-Zhen Zheng ◽

Jing Xu ◽

Qin Liang ◽

Da-Fu Chen ◽

Rui Guo ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonding Interactions

Theoretical studies of hydrogen bonding interactions between novolac resin and DMP-30

RSC Advances ◽

10.1039/c6ra24223e ◽

2016 ◽

Vol 6 (115) ◽

pp. 114560-114565 ◽

Cited By ~ 3

Author(s):

Zhang Jian ◽

Xiaomeng Yang ◽

Dong Chen ◽

Yang Qian

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Epoxy Resin ◽

Density Functional ◽

Theoretical Studies ◽

Curing Agent ◽

Novolac Resin ◽

Functional Theory ◽

Hydrogen Bonding Interactions

Hydrogen bonding complexes of novolac resin and DMP-30 were investigated with dispersion-corrected density functional theory at the B3LYP-D3/6-31G** level. The results show that the complexes can be used as a latent curing agent for epoxy resin.

Hydrogen-bonding interactions in acetic acid monohydrates and dihydrates by density-functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.2006089 ◽

2005 ◽

Vol 123 (7) ◽

pp. 074325 ◽

Cited By ~ 23

Author(s):

Q. Gao ◽

K. T. Leung

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Acetic Acid ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hydrogen Bonding Interactions

Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201409011 ◽

2014 ◽

Vol 30 (11) ◽

pp. 1993-1999

Author(s):

SU Ya-Qiong ◽

◽

WU De-Yin ◽

TIAN Zhong-Qun

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Raman Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hydrogen Bonding Interactions ◽

Weak Hydrogen Bonding

Hydrogen bonding interactions in the 1,1,1,3,3,3-hexafluoro-2-propanol∙∙∙1,4-dioxane complex: Rotational spectroscopy and density functional theory calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2020.111408 ◽

2021 ◽

Vol 376 ◽

pp. 111408

Author(s):

Qian Yang ◽

Fan Xie ◽

Tao Lu ◽

Nina Bui ◽

Wolfgang Jäger ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Rotational Spectroscopy ◽

Functional Theory ◽

Hydrogen Bonding Interactions

Mechanism and origins of gold-catalyzed domino cyclization to spiroindolines: the role of periplanar cooperation and hydrogen bonding interactions

Organic Chemistry Frontiers ◽

10.1039/d0qo00359j ◽

2020 ◽

Vol 7 (13) ◽

pp. 1663-1670 ◽

Cited By ~ 3

Author(s):

Yunhe Li ◽

Xiang Zhao

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Functional Theory ◽

Detailed Mechanism ◽

Hydrogen Bonding Interactions

The detailed mechanism and origins of gold-catalyzed domino cyclization to indoloazocines are systematically studied by density functional theory.

Hydrogen-Bonding Interactions in the Binding of Loop 1 of Fasciculin 2 toTorpedo californicaAcetylcholinesterase: A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp044302p ◽

2005 ◽

Vol 109 (28) ◽

pp. 13761-13769 ◽

Cited By ~ 9

Author(s):

Jing Wang ◽

Jiande Gu ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonding Interactions

Density functional theory and topological analysis on the hydrogen bonding interactions in N-protonated adrenaline–DMSO complexes

Structural Chemistry ◽

10.1007/s11224-010-9621-y ◽

2010 ◽

Vol 21 (4) ◽

pp. 863-872 ◽

Cited By ~ 18

Author(s):

Zhengguo Huang ◽

Yumei Dai ◽

Lei Yu

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Topological Analysis ◽

Functional Theory ◽

Hydrogen Bonding Interactions