Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study

Daniela Künzel; Katrin Tonigold; Jan Kučera; Michael Roos; Harry E. Hoster; R. Jürgen Behm; Axel Groß

doi:10.1002/cphc.201100240

Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study

ChemPhysChem ◽

10.1002/cphc.201100240 ◽

2011 ◽

Vol 12 (12) ◽

pp. 2242-2245 ◽

Cited By ~ 11

Author(s):

Daniela Künzel ◽

Katrin Tonigold ◽

Jan Kučera ◽

Michael Roos ◽

Harry E. Hoster ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Building Blocks ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

Energy & Fuels ◽

10.1021/ef501156b ◽

2014 ◽

Vol 28 (8) ◽

pp. 5373-5381 ◽

Cited By ~ 17

Author(s):

Guang-Yue Li ◽

Quan-An Xie ◽

Hang Zhang ◽

Rui Guo ◽

Feng Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Metal Ion ◽

Density Functional ◽

Reactive Force ◽

Density Functional Theory Study ◽

Reactive Force Field ◽

Functional Theory ◽

Pyrolysis Mechanism

Download Full-text

Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.003 ◽

2013 ◽

Vol 114 ◽

pp. 432-440

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

H.C. Devarajegowda ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Vibrational Analysis ◽

Field Calculation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Force Field Calculation ◽

Ft Ir ◽

Ft Raman

Download Full-text

Diamondoids and large unit cell method as building blocks of InAs nanocrystals: A density functional theory study

Computational Materials Science ◽

10.1016/j.commatsci.2014.04.029 ◽

2014 ◽

Vol 91 ◽

pp. 11-14 ◽

Cited By ~ 10

Author(s):

Mudar Ahmed Abdulsattar ◽

Ismail Salih Mohammed

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Building Blocks ◽

Unit Cell ◽

Density Functional Theory Study ◽

Functional Theory ◽

Large Unit ◽

Cell Method ◽

Large Unit Cell

Download Full-text

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

Download Full-text

Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

Download Full-text

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

Download Full-text

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

Download Full-text

Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Cited By ~ 15

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text