Thiophene oxidation with H2O2 over defect and perfect titanium silicalite-1: a computational study

A non-chemically selective top-down approach towards the preparation of hierarchical TS-1 zeolites with improved oxidative desulfurization catalytic performance

(2016) Shuting Du et al.   CHEMICAL COMMUNICATIONS

A green surfactant-assisted synthesis of hierarchical TS-1 zeolites with excellent catalytic properties for oxidative desulfurization

(2016) Shuting Du et al.   CHEMICAL COMMUNICATIONS

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rh n clusters

(2016) Sudhir K. Sahoo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach

(2015) Simone Morpurgo   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical elucidation of the dual role of [HMIm]BF4 ionic liquid as catalyst and extractant in the oxidative desulfurization of dibenzothiophene

(2015) Hao Xu et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Synthesis of hierarchical TS-1 with convenient separation and the application for the oxidative desulfurization of bulky and small reactants

(2014) Qiang Lv et al.   FUEL

Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

(2014) Cheng-chau Chiu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical adsorption enthalpies of alkyl chlorides in acidic zeolite catalysts

(2014) Demetrios K. Papayannis et al.   Reaction Kinetics Mechanisms and Catalysis

Reaction mechanism of oxidative desulfurization of heterocyclic organic sulfides: a computational study

(2014) Xingye Zeng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structure, Stability, and Lewis Acidity of Mono and Double Ti, Zr, and Sn Framework Substitutions in BEA Zeolites: A Periodic Density Functional Theory Study

(2013) Gang Yang et al.   Journal of Physical Chemistry C

Synthesis and catalytic performance of hierarchical TS-1 directly using agricultural products sucrose as meso/macropores template

(2013) Weihai Wang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Mechanisms of the ammonia oxidation by hydrogen peroxide over the perfect and defective Ti species of TS-1 zeolite

(2013) Jakkapan Sirijaraensre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

(2012) Diana C. Tranca et al.   Journal of Physical Chemistry C

In Situ UV Raman Spectroscopic Study on the Reaction Intermediates for Propylene Epoxidation on TS-1

(2012) Longlong Wang et al.   Journal of Physical Chemistry C

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

(2012) Jeroen Van der Mynsbrugge et al.   Journal of Physical Chemistry C

Theoretical Investigation of Ethanol Conversion to Ethylene over H–ZSM–5 and Transition Metals–Exchanged ZSM–5

(2011) Parisa Dumrongsakda et al.   CATALYSIS LETTERS

Kinetic Study and Optimization of Oxidative Desulfurization of Benzothiophene Using Mesoporous Titanium Silicate-1 Catalyst

(2011) Aryav Sengupta et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Location of Si Vacancies and [Ti(OSi)4] and [Ti(OSi)3OH] Sites in the MFI Framework: A Large Cluster and Full Ab Initio Study

(2011) Shuping Yuan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

(2010) Veronique Van Speybroeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

TS-1 from First Principles†

(2009) Aldo Gamba et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study

(2009) T. Maihom et al.   Journal of Physical Chemistry C

Vibrational Analysis of Pyridine Adsorption on the Brønsted Acid Sites of Zeolites Based on Density Functional Cluster Calculations

(2008) Yamina Akacem et al.   Journal of Physical Chemistry C

Effect of the acidic strength on the vapor phase Beckmann rearrangement of cyclohexanone oxime over the MFI zeolite: an embedded ONIOM study

(2008) Jakkapan Sirijaraensre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS