Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

(2013) Eugenio F. de Souza et al.   Journal of Physical Chemistry C

A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final product

(2012) Eugenio Furtado de Souza et al.   DALTON TRANSACTIONS

Theoretical insight into the desulfurization of thiophene on Pt(110): A density functional investigation

(2012) Houyu Zhu et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Semiempirical van der Waals interactions versusab initiononlocal correlation effects in the thiophene-Cu(111) system

(2012) Martin Callsen et al.   PHYSICAL REVIEW B

Synthesis of Niobium Carbonitride by Thermal Decomposition of Guanidine Oxaloniobate and Its Application to the Hydrodesulfurization of Dibenzothiophene

(2012) Carlos Alberto Chagas et al.   TOPICS IN CATALYSIS

DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111)

(2012) Vassili Vorotnikov et al.   ACS Catalysis

Density Functional Theory Study of the Adsorption and Desulfurization of Thiophene and Its Hydrogenated Derivatives on Pt(111): Implication for the Mechanism of Hydrodesulfurization over Noble Metal Catalysts

(2011) Houyu Zhu et al.   ACS Catalysis

Benzene adsorption on Mo2C: A theoretical and experimental study

(2010) A.S. Rocha et al.   APPLIED CATALYSIS A-GENERAL

Recent advances in the science and technology of ultra low sulfur diesel (ULSD) production

(2010) Antony Stanislaus et al.   CATALYSIS TODAY

The structure and bonding of furan on Pd(111)

(2010) M.K. Bradley et al.   SURFACE SCIENCE

The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study

(2009) Poul Georg Moses et al.   JOURNAL OF CATALYSIS

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Mechanism of thiophene hydrodesulfurization on clean/sulfided β-Mo2C(001) based on density functional theory—cis- and trans-2-Butene formation at the initial stage

(2008) Hiroyuki Tominaga et al.   APPLIED CATALYSIS A-GENERAL

Analysis of the HDS of 4,6-DMDBT in the presence of naphthalene and carbazole over NiMo/Al2O3–SiO2(x) catalysts

(2008) Felipe Sánchez-Minero et al.   CATALYSIS TODAY

Ultrasound assisted synthesis of nanometric Ni, Co, NiMo and CoMo HDS catalysts

(2008) Ronald R. Ramos et al.   CATALYSIS TODAY