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Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations

ACS catalysis, 2020-12, Vol.10 (24), p.14984-15007

2020

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Ethylene Epoxidation on Ag(100), Ag(110), and Ag(111): A Joint Ab Initio and Kinetic Monte Carlo Study and Comparison with Experiments

ACS catalysis, 2019-02, Vol.9 (2), p.1183-1196

2019

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How Size Matters: Electronic, Cooperative, and Geometric Effect in Perovskite-Supported Copper Catalysts for CO2 Reduction

ACS catalysis, 2020-04, Vol.10 (7), p.4092-4102

2020

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Multiscale Modeling of (Hemi)cellulose Hydrolysis and Cascade Hydrotreatment of 5‑Hydroxymethylfurfural, Furfural, and Levulinic Acid

Industrial & engineering chemistry research, 2019-09, Vol.58 (35), p.16018-16032

2019

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Propylene Epoxidation using Molecular Oxygen over Copper- and Silver-Based Catalysts: A Review

ACS catalysis, 2020-11, Vol.10 (22), p.13415-13436

2020

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Effect of Surface Oxidation on Oxidative Propane Dehydrogenation over Chromia: An Ab Initio Multiscale Kinetic Study

ACS catalysis, 2021-09, Vol.11 (17), p.11233-11247

2021

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Underappreciated and Complex Role of Nitrous Acid in Aromatic Nitration under Mild Environmental Conditions: The Case of Activated Methoxyphenols

Environmental science & technology, 2018-12, Vol.52 (23), p.13756-13765

2018

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Strength of hydrogen bonds of water depends on local environment

The Journal of chemical physics, 2012-04, Vol.136 (14), p.144305-144305-7

2012

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Chitin Deacetylation Using Deep Eutectic Solvents: Ab Initio-Supported Process Optimization

ACS sustainable chemistry & engineering, 2021-03, Vol.9 (10), p.3874-3886

2021

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Catalytic Hydrogenation of Carbon Dioxide to Methanol: Synergistic Effect of Bifunctional Cu/Perovskite Catalysts

ACS catalysis, 2019-01, Vol.9 (1), p.105-116

2019

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Mechanism, kinetics and thermodynamics of carbon dioxide hydrogenation to methanol on Cu/ZnAl2O4 spinel-type heterogeneous catalysts

Applied catalysis. B, Environmental, 2017-06, Vol.207, p.267-278

2017

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CO2 Activation over Nanoshaped CeO2 Decorated with Nickel for Low-Temperature Methane Dry Reforming

ACS applied materials & interfaces, 2022-07, Vol.14 (28), p.31862-31878

2022

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Multiscale Study of Functional Acetylation of Cellulose Nanomaterials by Design: Ab Initio Mechanisms and Chemical Reaction Microkinetics

ACS sustainable chemistry & engineering, 2022-11, Vol.10 (47), p.15480-15489

2022

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H2‐Free Re‐Based Catalytic Dehydroxylation of Aldaric Acid to Muconic and Adipic Acid Esters

Angewandte Chemie (International ed.), 2021-01, Vol.60 (3), p.1244-1253

International ed. in English, 2021

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Kinetic Monte Carlo Simulations of Methanol Synthesis from Carbon Dioxide and Hydrogen on Cu(111) Catalysts: Statistical Uncertainty Study

Journal of physical chemistry. C, 2017-08, Vol.121 (33), p.17941-17949

2017

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Hydrogen-Bonding Ability of Noyori–Ikariya Catalysts Enables Stereoselective Access to CF3‑Substituted syn-1,2-Diols via Dynamic Kinetic Resolution

ACS catalysis, 2023-05, Vol.13 (9), p.6242-6248

2023

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Effect of alkaline earth metal oxide (MO) Cu/MO/Al2O3 catalysts on methanol synthesis activity and selectivity via CO2 reduction

Fuel (Guildford), 2018-12, Vol.233, p.103-112

2018

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First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)

ACS catalysis, 2020-12, Vol.10 (24), p.14732-14746

2020

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Acid-Catalyzed α‑O‑4 Aryl-Ether Cleavage Mechanisms in (Aqueous) γ‑Valerolactone: Catalytic Depolymerization Reactions of Lignin Model Compound During Organosolv Pretreatment

ACS sustainable chemistry & engineering, 2020-11, Vol.8 (47), p.17475-17486

2020

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Quantum Chemical Calculations Resolved Identification of Methylnitrocatechols in Atmospheric Aerosols

Environmental science & technology, 2016-06, Vol.50 (11), p.5526-5535

2016

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Correctness of certain integral equation theories for core-softened fluids

The Journal of chemical physics, 2013-06, Vol.138 (22), p.224508-224508

2013

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Ab Initio Multiscale Process Modeling of Ethane, Propane and Butane Dehydrogenation Reactions: A Review

Catalysts, 2020-12, Vol.10 (12), p.1405

2020

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Biorefining Twin Transition: Digitalisation for Bio-based Chemicals/Materials - Discovery, Design and Optimisation

Chimia, 2023-12, Vol.77 (12), p.816-826

2023

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Dipole effect on ethylene epoxidation: Influence of alkali metals and chlorine

Journal of catalysis, 2018-07, Vol.363, p.18-25

2018

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Insights into Atomic Level π‐Electron Modulations in Supramolecular Carbon Nitride Nanoarchitectonics for Sustainable Green Hydrogen Production

Advanced energy materials, 2024-08, Vol.14 (29), p.n/a

2024

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Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations

Ethylene Epoxidation on Ag(100), Ag(110), and Ag(111): A Joint Ab Initio and Kinetic Monte Carlo Study and Comparison with Experiments

How Size Matters: Electronic, Cooperative, and Geometric Effect in Perovskite-Supported Copper Catalysts for CO2 Reduction

Multiscale Modeling of (Hemi)cellulose Hydrolysis and Cascade Hydrotreatment of 5‑Hydroxymethylfurfural, Furfural, and Levulinic Acid

Propylene Epoxidation using Molecular Oxygen over Copper- and Silver-Based Catalysts: A Review

Effect of Surface Oxidation on Oxidative Propane Dehydrogenation over Chromia: An Ab Initio Multiscale Kinetic Study

Underappreciated and Complex Role of Nitrous Acid in Aromatic Nitration under Mild Environmental Conditions: The Case of Activated Methoxyphenols

Strength of hydrogen bonds of water depends on local environment

Chitin Deacetylation Using Deep Eutectic Solvents: Ab Initio-Supported Process Optimization

Catalytic Hydrogenation of Carbon Dioxide to Methanol: Synergistic Effect of Bifunctional Cu/Perovskite Catalysts

Mechanism, kinetics and thermodynamics of carbon dioxide hydrogenation to methanol on Cu/ZnAl2O4 spinel-type heterogeneous catalysts

CO2 Activation over Nanoshaped CeO2 Decorated with Nickel for Low-Temperature Methane Dry Reforming

Multiscale Study of Functional Acetylation of Cellulose Nanomaterials by Design: Ab Initio Mechanisms and Chemical Reaction Microkinetics

H2‐Free Re‐Based Catalytic Dehydroxylation of Aldaric Acid to Muconic and Adipic Acid Esters

Kinetic Monte Carlo Simulations of Methanol Synthesis from Carbon Dioxide and Hydrogen on Cu(111) Catalysts: Statistical Uncertainty Study

Hydrogen-Bonding Ability of Noyori–Ikariya Catalysts Enables Stereoselective Access to CF3‑Substituted syn-1,2-Diols via Dynamic Kinetic Resolution

Effect of alkaline earth metal oxide (MO) Cu/MO/Al2O3 catalysts on methanol synthesis activity and selectivity via CO2 reduction

First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)

Acid-Catalyzed α‑O‑4 Aryl-Ether Cleavage Mechanisms in (Aqueous) γ‑Valerolactone: Catalytic Depolymerization Reactions of Lignin Model Compound During Organosolv Pretreatment

Quantum Chemical Calculations Resolved Identification of Methylnitrocatechols in Atmospheric Aerosols

Correctness of certain integral equation theories for core-softened fluids

Ab Initio Multiscale Process Modeling of Ethane, Propane and Butane Dehydrogenation Reactions: A Review

Biorefining Twin Transition: Digitalisation for Bio-based Chemicals/Materials - Discovery, Design and Optimisation

Dipole effect on ethylene epoxidation: Influence of alkali metals and chlorine

Insights into Atomic Level π‐Electron Modulations in Supramolecular Carbon Nitride Nanoarchitectonics for Sustainable Green Hydrogen Production

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