Comparison of X-ray reflectivity and ab initio molecular dynamics structures of the corundum-water and graphene-electrolyte interfaces

被引：0

作者：

Harmon, Katherine ^{[6
]}

Letchworth-Weaver, Kendra ^{[3
]}

Bylaska, Eric ^{[4
]}

Gaiduk, Alex ^{[7
]}

Giberti, Federico ^{[7
]}

Lee, Sang Soo ^{[2
]}

Fister, Timothy ^{[2
]}

Weare, John ^{[8
]}

Bedzyk, Michael ^{[5
]}

Galli, Giulia ^{[7
]}

Chan, Maria ^{[3
]}

Fenter, Paul ^{[1
]}

机构：

[1] Argonne Natl Lab, CSE Bldg 200, Lemont, IL USA

[2] Argonne Natl Lab, Chem Sci & Engn, Lemont, IL USA

[3] Argonne Natl Lab, Nanosci & Technol, Lemont, IL USA

[4] Batelle Pacific NW Natl Lab, Richland, WA USA

[5] Northwestern Univ, Dept Mat Sci, Evanston, IL 60208 USA

[6] Northwestern Univ, Appl Phys, Evanston, IL USA

[7] Univ Chicago, Mol Engn Inst, Jones Lab 215, Chicago, IL 60637 USA

[8] Univ Calif San Diego, Chem & Biochem, San Diego, CA 92103 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 255卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

141

引用

页数：2

共 50 条

[41] Structural investigation of liquid formic acid by X-ray and neutron scattering, ab initio calculations and molecular dynamics simulations
Fathi, Sonia
Gonzalez, Miguel Angel
Bahri, Mohamed
Nasr, Salah
Bellissent-Funel, Marie-Claire
JOURNAL OF MOLECULAR LIQUIDS, 2015, 207 : 125 - 135
[42] Structure of the orthoclase (001)- and (010)-water interfaces by high-resolution X-ray reflectivity
Fenter, P
Cheng, L
Park, C
Zhang, Z
Sturchio, NC
GEOCHIMICA ET COSMOCHIMICA ACTA, 2003, 67 (22) : 4267 - 4275
[43] Refining X-ray structures of the adhesin OpcA with molecular dynamics
Luan, Binquan
Cherezov, Vadim
Liu, Wei
Moore, J.
Derrick, Jeremy
Caffrey, Martin
Aksimentiev, Aleksei
BIOPHYSICAL JOURNAL, 2007, : 5A - 5A
[44] Modeling electrified metal/water interfaces from ab initio molecular dynamics: Structure and Helmholtz capacitance
Le, Jia-Bo
Cheng, Jun
CURRENT OPINION IN ELECTROCHEMISTRY, 2021, 27
[45] CO2 activation at Au(110)-water interfaces: An ab initio molecular dynamics study
Qin, Xueping
Vegge, Tejs
Hansen, Heine Anton
JOURNAL OF CHEMICAL PHYSICS, 2021, 155 (13):
[46] COLL 471-Ion adsorption and hydration structures at mineral-water interfaces studied with resonant anomalous X-ray reflectivity
Park, Changyong
Catalano, Jeffrey G.
Fenter, Paul
Zhang, Zhan
Nagy, Kathryn L.
Sturchio, Neil C.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232
[47] Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations
Mal-Soon Lee
B. Peter McGrail
Roger Rousseau
Vassiliki-Alexandra Glezakou
Scientific Reports, 5
[48] Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data
Fenter, Paul
Kerisit, Sebastien
Raiteri, Paolo
Gale, Julian D.
JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (10): : 5028 - 5042
[49] Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations
Lee, Mal-Soon
McGrail, B. Peter
Rousseau, Roger
Glezakou, Vassiliki-Alexandra
SCIENTIFIC REPORTS, 2015, 5
[50] Crystal and molecular structures of three 2-sulphur-substituted cyclohexanones studied by X-ray crystallography and by ab initio molecular orbital calculations
Zukerman-Schpector, Julio
Vinhato, Elisangela
Olivato, Paulo R.
Rodrigues, Alessandro
Dal Colle, Maurizio
Cerqueira, Carlos R., Jr.
Arman, Hadi D.
Tiekink, Edward R. T.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2009, 224 (10): : 484 - 492

← 1 2 3 4 5 →