Adsorption and dissociation of the methanethiol (CH 3 SH) molecule on the Fe(100) surface

Mechanism research on surface hydration of kaolinite, insights from DFT and MD simulations

(2019) Jun Chen et al.   APPLIED SURFACE SCIENCE

Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na+, Mg2+, and Ca2+

(2019) Chunfu Liu et al.   ACS Omega

Hydrodesulfurization of Thiophene over γ-Mo2N catalyst

(2018) Zainab N. Jaf et al.   Molecular Catalysis

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Adsorption of phenol on Fe (110) and Pd (111) from first principles

(2014) Alyssa J.R. Hensley et al.   SURFACE SCIENCE

Quantum Chemical Study on Formation of PCDT/TA from 2-Chlorothiophenol Precursor

(2013) Tajwar Dar et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study

(2013) Alyssa J. R. Hensley et al.   Journal of Physical Chemistry C

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

(2013) Wei Liu et al.   NEW JOURNAL OF PHYSICS

Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

(2012) Polina Tereshchuk et al.   Journal of Physical Chemistry C

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Theoretical derivation for reaction rate constants of H abstraction from thiophenol by the H/O radical pool

(2011) Marwan Batiha et al.   Computational and Theoretical Chemistry