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First principles prediction of NRTL binary interaction parameters for furfural derivatives

AIChE journal, 2023-10, Vol.69 (10), p.n/a

2023

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Enhancing the anisole hydrodeoxygenation activity over Ni/Nb2O5−x by tuning the oxophilicity of the support

Catalysis science & technology, 2023-02, Vol.13 (4), p.1140-1153

2023

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Enhancing Stability of γ-Al2O3-Supported NiCu Catalysts by Impregnating Basic Oxides in the Hydrodeoxygenation of Anisole

Catalysts, 2024-03, Vol.14 (3), p.166

2024

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Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

Polymers, 2021-09, Vol.13 (18), p.3027

2021

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Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization

Polymers, 2024-04, Vol.16 (7), p.872

2024

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Renewable Butene Production through Dehydration Reactions over Nano-HZSM-5/γ-Al2O3 Hybrid Catalysts

Catalysts, 2020-08, Vol.10 (8), p.879

2020

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Computational Investigation of the Aminolysis of RAFT Macromolecules

Journal of organic chemistry, 2016-12, Vol.81 (23), p.11626-11634

2016

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Thiol-Michael addition in polar aprotic solvents: nucleophilic initiation or base catalysis?

Polymer chemistry, 2017-02, Vol.8 (8), p.1341-1352

2017

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Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (29), p.12197-12214

2013

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Computational Study and Kinetic Analysis of the Aminolysis of Thiolactones

Journal of organic chemistry, 2015-09, Vol.80 (17), p.8520-8529

2015

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Periodic DFT Study of Benzene Adsorption on Pd(100) and Pd(110) at Medium and Saturation Coverage

Journal of physical chemistry. C, 2014-09, Vol.118 (37), p.21483-21499

2014

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The Positive Role of Hydrogen on the Dehydrogenation of Propane on Pt(111)

ACS catalysis, 2017-11, Vol.7 (11), p.7495-7508

2017

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Looking inside a Ni-Fe/MgAl2O4 catalyst for methane dry reforming via Mössbauer spectroscopy and in situ QXAS

Applied catalysis. B, Environmental, 2022-01, Vol.300, p.120720, Article 120720

2022

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First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

Catalysis science & technology, 2012-01, Vol.2 (1), p.21-224

2012

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Impact of the incipient wetness impregnation sequence during the preparation of La or Ce promoted NiCu-Al2O3 on low-temperature hydrodeoxygenation

Catalysis communications, 2023-08, Vol.181, p.106734, Article 106734

2023

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Effect of Rh in Ni-based catalysts on sulfur impurities during methane reforming

Applied catalysis. B, Environmental, 2020-06, Vol.267, p.118691, Article 118691

2020

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Modeling the thermochemistry of nitrogen-containing compounds via group additivity

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (27), p.19021-19034

2024

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Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (27), p.18763-18775

2024

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Dehydration of butanol towards butenes over MFI, FAU and MOR: influence of zeolite topology

Catalysis science & technology, 2021-04, Vol.11 (7), p.254-2559

2021

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What Makes Fe-Modified MgAl2O4 an Active Catalyst Support? Insight from X‑ray Raman Scattering

ACS catalysis, 2020-06, Vol.10 (12), p.6613-6622

2020

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Rational design of nucleophilic amine sites via computational probing of steric and electronic effects

Catalysis today, 2019-08, Vol.334, p.96-103

2019

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DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage

Journal of catalysis, 2015-10, Vol.330, p.406-422

2015

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Impact of acid site concentration and temperature on the operating regime, activity and selectivity in methanol-to-olefins conversion over H-ZSM-5

Applied catalysis. A, General, 2022-11, Vol.648, p.118918, Article 118918

2022

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Group Additive Values for the Gas-Phase Standard Enthalpy of Formation, Entropy and Heat Capacity of Oxygenates

Chemistry : a European journal, 2013-11, Vol.19 (48), p.16431-16452

2013

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The intricacies of the “steady-state” regime in methanol-to-hydrocarbon experimentation over H-ZSM-5

Catalysis science & technology, 2022-02, Vol.12 (3), p.855-868

2022

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First principles prediction of NRTL binary interaction parameters for furfural derivatives

Enhancing the anisole hydrodeoxygenation activity over Ni/Nb2O5−x by tuning the oxophilicity of the support

Enhancing Stability of γ-Al2O3-Supported NiCu Catalysts by Impregnating Basic Oxides in the Hydrodeoxygenation of Anisole

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization

Renewable Butene Production through Dehydration Reactions over Nano-HZSM-5/γ-Al2O3 Hybrid Catalysts

Computational Investigation of the Aminolysis of RAFT Macromolecules

Thiol-Michael addition in polar aprotic solvents: nucleophilic initiation or base catalysis?

Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study

Computational Study and Kinetic Analysis of the Aminolysis of Thiolactones

Periodic DFT Study of Benzene Adsorption on Pd(100) and Pd(110) at Medium and Saturation Coverage

The Positive Role of Hydrogen on the Dehydrogenation of Propane on Pt(111)

Looking inside a Ni-Fe/MgAl2O4 catalyst for methane dry reforming via Mössbauer spectroscopy and in situ QXAS

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

Impact of the incipient wetness impregnation sequence during the preparation of La or Ce promoted NiCu-Al2O3 on low-temperature hydrodeoxygenation

Effect of Rh in Ni-based catalysts on sulfur impurities during methane reforming

Modeling the thermochemistry of nitrogen-containing compounds via group additivity

Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Dehydration of butanol towards butenes over MFI, FAU and MOR: influence of zeolite topology

What Makes Fe-Modified MgAl2O4 an Active Catalyst Support? Insight from X‑ray Raman Scattering

Rational design of nucleophilic amine sites via computational probing of steric and electronic effects

DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage

Impact of acid site concentration and temperature on the operating regime, activity and selectivity in methanol-to-olefins conversion over H-ZSM-5

Group Additive Values for the Gas-Phase Standard Enthalpy of Formation, Entropy and Heat Capacity of Oxygenates

The intricacies of the “steady-state” regime in methanol-to-hydrocarbon experimentation over H-ZSM-5

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