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Influence of the oxide support reducibility on the CO2 methanation over Ru-based catalysts

Applied catalysis. B, Environmental, 2017-12, Vol.219, p.715-726

2017

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Ab Initio Study of Interaction of Water, Hydroxyl Radicals, and Hydroxide Ions with CH3NH3PbI3 and CH3NH3PbBr3 Surfaces

Journal of physical chemistry. C, 2015-10, Vol.119 (39), p.22370-22378

2015

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Ab initio study of the role of oxygen and excess electrons in the degradation of CH3NH3PbI3

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (19), p.9042-9049

2017

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Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4781-4789

2019

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Ab initio study of ligand dissociation/exchange and the hydrogen production process of the Co(dmgH)2(py)Cl cobaloxime in the acetonitrile-water solvent

Catalysis today, 2018-09, Vol.314 (C), p.179-186

2018

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Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations

Inorganic chemistry, 2011-10, Vol.50 (20), p.10259-10267

2011

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Ab Initio Study of Electron and Hole Polaron Transport in Cobalt(II,III) Oxide Using Oxidation-State Constrained Density Functional Theory

Journal of physical chemistry. C, 2023-07, Vol.127 (27), p.13266-13275

2023

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Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation

The journal of physical chemistry letters, 2012-09, Vol.3 (17), p.2409-2414

2012

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Nitrogen-doped graphene derived from ionic liquid as metal-free catalyst for oxygen reduction reaction and its mechanisms

Applied energy, 2018-09, Vol.225, p.513-521

2018

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Multiple spectroscopic insights into the interaction mechanisms between proteins and humic acid

Water research (Oxford), 2023-09, Vol.243, p.120424-120424, Article 120424

2023

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FORMATION OF HUMBOLDTINE DURING THE DISSOLUTION OF HEMATITE IN OXALIC ACID – DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS AND EXPERIMENTAL VERIFICATION

Clays and clay minerals, 2021-12, Vol.69 (6), p.655-662

2021

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Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions

Computational and theoretical chemistry, 2021-07, Vol.1201, p.113292, Article 113292

2021

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An All‐Fluorinated Electrolyte Toward High Voltage and Long Cycle Performance Dual‐Ion Batteries

Advanced energy materials, 2022-05, Vol.12 (19), p.n/a

2022

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Ab initio study of the dynamics of electron trapping and detrapping processes in the CH3NH3PbI3 perovskite

Journal of materials chemistry. A, Materials for energy and sustainability, 2019-01, Vol.7 (5), p.2135-2147

2019

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Study of Energetics of Polaron Dynamics in Monolayer and Bulk MoS2 Using Oxidation-State Constrained Density Functional Theory

Journal of physical chemistry. C, 2022-07, Vol.126 (27), p.11246-11253

2022

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Activating abnormal capacity in stoichiometric NaVO3 as cathode material for sodium-ion battery

Journal of power sources, 2018-10, Vol.400, p.377-382

2018

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Enhanced photoelectrochemical charge transfer on Mn-doped CdS/TiO2 nanotube arrays: The roles of organic substrates

Catalysis today, 2019-09, Vol.335, p.468-476

2019

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The Structural Phase Effect of MoS2 in Controlling the Reaction Selectivity between Electrocatalytic Hydrogenation and Dimerization of Furfural

ACS catalysis, 2022-09, Vol.12 (18), p.11340-11354

2022

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First-Principles Understanding of the Staging Properties of the Graphite Intercalation Compounds towards Dual-Ion Battery Applications

ACS omega, 2020-07, Vol.5 (29), p.18289-18300

2020

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Hydro‐Assisted Self‐Regenerating Brominated N‐Alkylated Thiophene Diketopyrrolopyrrole Dye Nanofibers—A Sustainable Synthesis Route for Renewable Air Filter Materials

Small (Weinheim an der Bergstrasse, Germany), 2020-04, Vol.16 (14), p.e1906319-n/a

2020

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Predicting the Mechanisms for H2O2 Activation and Phenol Oxidation Catalyzed by Modified Graphene-Based Systems Using Density Functional Theory

ACS applied materials & interfaces, 2022-08, Vol.14 (31), p.35682-35693

2022

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Evaluation of optical band gaps and dopant state energies in transition metal oxides using oxidation-state constrained density functional theory

Journal of physics. Condensed matter, 2021-09, Vol.33 (36), p.365901

2021

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One-step fluorometric determination of multiple-component dissolved organic matter in aquatic environments

The Science of the total environment, 2023-05, Vol.873, p.162200-162200, Article 162200

2023

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Density Functional Theory and Car–Parrinello Molecular Dynamics Study of the Hydrogen-Producing Mechanism of the Co(dmgBF2)2 and Co(dmgH)2 Cobaloxime Complexes in Acetonitrile–Water Solvent

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3515-3525

2017

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Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite

Journal of materials chemistry. A, Materials for energy and sustainability, 2019-01, Vol.7 (5), p.2135-2147

2019

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Influence of the oxide support reducibility on the CO2 methanation over Ru-based catalysts

Ab Initio Study of Interaction of Water, Hydroxyl Radicals, and Hydroxide Ions with CH3NH3PbI3 and CH3NH3PbBr3 Surfaces

Ab initio study of the role of oxygen and excess electrons in the degradation of CH3NH3PbI3

Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions

Ab initio study of ligand dissociation/exchange and the hydrogen production process of the Co(dmgH)2(py)Cl cobaloxime in the acetonitrile-water solvent

Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations

Ab Initio Study of Electron and Hole Polaron Transport in Cobalt(II,III) Oxide Using Oxidation-State Constrained Density Functional Theory

Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation

Nitrogen-doped graphene derived from ionic liquid as metal-free catalyst for oxygen reduction reaction and its mechanisms

Multiple spectroscopic insights into the interaction mechanisms between proteins and humic acid

FORMATION OF HUMBOLDTINE DURING THE DISSOLUTION OF HEMATITE IN OXALIC ACID – DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS AND EXPERIMENTAL VERIFICATION

Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions

An All‐Fluorinated Electrolyte Toward High Voltage and Long Cycle Performance Dual‐Ion Batteries

Ab initio study of the dynamics of electron trapping and detrapping processes in the CH3NH3PbI3 perovskite

Study of Energetics of Polaron Dynamics in Monolayer and Bulk MoS2 Using Oxidation-State Constrained Density Functional Theory

Activating abnormal capacity in stoichiometric NaVO3 as cathode material for sodium-ion battery

Enhanced photoelectrochemical charge transfer on Mn-doped CdS/TiO2 nanotube arrays: The roles of organic substrates

The Structural Phase Effect of MoS2 in Controlling the Reaction Selectivity between Electrocatalytic Hydrogenation and Dimerization of Furfural

First-Principles Understanding of the Staging Properties of the Graphite Intercalation Compounds towards Dual-Ion Battery Applications

Hydro‐Assisted Self‐Regenerating Brominated N‐Alkylated Thiophene Diketopyrrolopyrrole Dye Nanofibers—A Sustainable Synthesis Route for Renewable Air Filter Materials

Predicting the Mechanisms for H2O2 Activation and Phenol Oxidation Catalyzed by Modified Graphene-Based Systems Using Density Functional Theory

Evaluation of optical band gaps and dopant state energies in transition metal oxides using oxidation-state constrained density functional theory

One-step fluorometric determination of multiple-component dissolved organic matter in aquatic environments

Density Functional Theory and Car–Parrinello Molecular Dynamics Study of the Hydrogen-Producing Mechanism of the Co(dmgBF2)2 and Co(dmgH)2 Cobaloxime Complexes in Acetonitrile–Water Solvent

Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite

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