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January 2012 |
Ni-based sol–gel catalysts as promising systems for crude bio-oil upgrading: Guaiacol hydrodeoxygenation study
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February 2012 |
Ni-Based Catalysts for the Hydrotreatment of Fast Pyrolysis Oil
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December 2015 |
Catalytic hydrotreatment of fast pyrolysis liquids in batch and continuous set-ups using a bimetallic Ni–Cu catalyst with a high metal content
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January 2016 |
Catalytic hydrotreatment of fast-pyrolysis oil using non-sulfided bimetallic Ni-Cu catalysts on a δ-Al2O3 support
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May 2012 |
Catalytic deoxygenation of oleic acid in continuous gas flow for the production of diesel-like hydrocarbons
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May 2011 |
Aqueous Phase Hydrogenation of Acetic Acid and Its Promotional Effect on p -Cresol Hydrodeoxygenation
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November 2012 |
Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts
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January 2019 |
Computational Investigation of Aqueous Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111)
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July 2019 |
Unified Approach for Molecular Dynamics and Density-Functional Theory
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November 1985 |
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
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June 2002 |
New Implicit Solvation Scheme for Solid Surfaces
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October 2012 |
Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd(111) Model Surfaces
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June 2012 |
Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces
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January 2014 |
Theoretical investigation of the decarboxylation and decarbonylation mechanism of propanoic acid over a Ru(0 0 0 1) model surface
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April 2015 |
Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases
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January 2020 |
Solvation Effects in the Hydrodeoxygenation of Propanoic Acid over a Model Pd(211) Catalyst
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February 2016 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
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July 1996 |
Ab initiomolecular dynamics for liquid metals
|
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January 1993 |
Accurate and simple analytic representation of the electron-gas correlation energy
|
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June 1992 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
|
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December 2000 |
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
|
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October 1999 |
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
|
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December 2005 |
Electronic structure calculations on workstation computers: The program system turbomole
|
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October 1989 |
Efficient molecular numerical integration schemes
|
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January 1995 |
Accurate Coulomb-fitting basis sets for H to Rn
|
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January 2006 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
|
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January 2005 |
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
|
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September 1998 |
Auxiliary basis sets to approximate Coulomb potentials
|
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|
June 1995 |
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
- Eichkorn, Karin; Weigend, Florian; Treutler, Oliver
-
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
https://doi.org/10.1007/s002140050244
|
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October 1997 |
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
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February 1995 |
Refinement and Parametrization of COSMO-RS
|
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June 1998 |
COSMO-RS from Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design. By A. Klamt. Elsevier: Amsterdam, The Netherlands, 2005. 246 pp. $US 165. ISBN 0-444-51994-7.
|
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July 2006 |
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
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February 2014 |
A Formulation for the Static Permittivity of Water and Steam at Temperatures from 238 K to 873 K at Pressures up to 1200 MPa, Including Derivatives and Debye–Hückel Coefficients
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July 1997 |
Hydrodeoxygenation of propanoic acid over silica-supported palladium: effect of metal particle size
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January 2014 |
Unraveling the mechanism of propanoic acid hydrodeoxygenation on palladium using deuterium kinetic isotope effects
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September 2015 |
A Method for Obtaining Liquid–Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H 2 O
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March 2020 |
A self-adjusting platinum surface for acetone hydrogenation
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January 2020 |
Catalysis by Doped Oxides
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December 2012 |
First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy
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August 2003 |
Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts
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October 2013 |
On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review
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May 2017 |
Electrochemical Hydrogen Oxidation on Pt(110): A Combined Direct Molecular Dynamics/Density Functional Theory Study
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March 2010 |
Combined First-Principles Molecular Dynamics/Density Functional Theory Study of Ammonia Electrooxidation on Pt(100) Electrode
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November 2013 |
Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
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April 2014 |
A theoretical study on the catalytic role of water in methanol steam reforming on PdZn(111)
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January 2015 |
Gas-phase, catalytic hydrodeoxygenation of propanoic acid, over supported group VIII noble metals: Metal and support effects
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January 2014 |
Future Directions and Industrial Perspectives Micro- and macro-kinetics: Their relationship in heterogeneous catalysis
|
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September 1994 |
Finding the Rate-Determining Step in a Mechanism
|
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December 2001 |
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
|
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June 2009 |
Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration
|
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July 2008 |
A Combined Kinetic−Quantum Mechanical Model for Assessment of Catalytic Cycles: Application to Cross-Coupling and Heck Reactions
|
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March 2006 |