相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Theoretical Survey of the Thiophene Hydrodesulfurization Mechanism on Clean and Single-Sulfur-Atom-Modified MoP(001)
Guixia Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Computational Chemistry Analysis of Hydrodesulfurization Reactions Catalyzed by Molybdenum Disulfide Nanoparticles
Narendra Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Perspectives on external electric fields in molecular simulation: progress, prospects and challenges
Niall J. English et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
Alexey V. Akimov et al.
CHEMICAL REVIEWS (2013)
Development of microwave induced hydrodesulfurization of petroleum streams: A review
Hui Shang et al.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2013)
DFT Studies on Cobalt-Catalyzed Cyclotrimerization Reactions: The Mechanism and Origin of Reaction Improvement under Microwave Irradiation
Antonio M. Rodriguez et al.
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Advances in Understanding of Chemical Bonding: Inputs from Experimental and Theoretical Charge Density Analysis
Deepak Chopra
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Probing Topological Electronic Effects in Catalysis: Thiophene Adsorption on NiMoS and CoMoS Clusters
Itamar Borges et al.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2012)
Nuclear Fukui Functions and the Deformed Atoms in Molecules Representation of the Electron Density: Application to Gas-Phase RDX (Hexahydro-1,3,5-trinitro-1,3,5-triazine) Electronic Structure and Decomposition
Tatiana F. Moraes et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
How to Find an Optimum Cluster Size Through Topological Site Properties: MoSx Model Clusters
Alexander M. Silva et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Topological Analysis of the Molecular Charge Density and Impact Sensitivy Models of Energetic Molecules
Gilberto Anders et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Microwave applications to oil sands and petroleum: A review
Sateesh Mutyala et al.
FUEL PROCESSING TECHNOLOGY (2010)
On the Role of a Cobalt Promoter in a Water-Gas-Shift Reaction on Co-MoS2
Yan-Yan Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Computational calculations in microwave-assisted organic synthesis (MAOS). Application to cycloaddition reactions
A. de Cozar et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2010)
Transition metal phosphide hydroprocessing catalysts: A review
S. Ted Oyama et al.
CATALYSIS TODAY (2009)
Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases
Emmanuel Krebs et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Electronic Descriptors for the Adsorption Energies of Sulfur-Containing Molecules on Co/MoS2, Using DFT Calculations
Yogesh V. Joshi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Computational studies of (mixed) sulfide hydrotreating catalysts
Jean-Francois Paul et al.
CATALYSIS TODAY (2008)
Conformations and charge distributions of diazocyclopropanes
Itamar Borges
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
How could and do microwaves influence chemistry at interfaces?
Wm. Curtis Conner et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Density functional theory molecular simulation of thiophene adsorption on MoS2 including microwave effects
Itamar Borges et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Nature of the NiMoS catalyst edge sites:: An atom in molecules theory and electrostatic potential studies
Yosslen Aray et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2007)
Applications of microwave dielectric heating in environment-related heterogeneous gas-phase catalytic systems
Xunli Zhang et al.
INORGANICA CHIMICA ACTA (2006)
DFT study of thiophene adsorption on molybdenum sulfide
S Cristol et al.
JOURNAL OF CATALYSIS (2006)
Distributed multipole analysis: Stability for large basis sets
AJ Stone
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Microwaves in organic synthesis. Thermal and non-thermal microwave effects
A de la Hoz et al.
CHEMICAL SOCIETY REVIEWS (2005)
A volcano-type relationship between the adsorption energy of thiophene on promoted MoS2 cluster-model catalysts and the experimental HDS activity:: ab initio density functional study
H Orita et al.
APPLIED CATALYSIS A-GENERAL (2004)
Microwave-assisted heterogeneous gas-phase catalysis
H Will et al.
CHEMICAL ENGINEERING & TECHNOLOGY (2004)
Structure-HDS reactivity relationship of dibenzothiophenes based on density functional theory
H Yang et al.
CATALYSIS LETTERS (2004)
On the incorporation of nickel and cobalt into MoS2-edge structures
MY Sun et al.
JOURNAL OF CATALYSIS (2004)
Effects of microwave dielectric heating on heterogeneous catalysis
XL Zhang et al.
CATALYSIS LETTERS (2003)
Nonequilibrium molecular dynamics of microwave-driven zeolite-guest systems: Loading dependence of athermal effects
C Blanco et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Ab initio density functional study of the structural and electronic properties of an MoS2 catalyst model:: a real size Mo27S54 cluster
H Orita et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2003)
Quantum chemical model of an SN2 reaction in a microwave field
S Kalhori et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Microwave-driven zeolite-guest systems show athermal effects form nonequilibrium molecular dynamics
C Blanco et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Molybdenum disulfide, a multifunctional and remarkable material.
F Wypych
QUIMICA NOVA (2002)
A tentative rationalization of microwave effects in organic synthesis according to the reaction medium, and mechanistic considerations
L Perreux et al.
TETRAHEDRON (2001)
Modification of regioselectivity in cycloadditions to C70 under microwave irradiation
F Langa et al.
JOURNAL OF ORGANIC CHEMISTRY (2000)
Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst:: An ab initio local density functional study
P Raybaud et al.
JOURNAL OF CATALYSIS (2000)