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Tuning the Trapping of Epoxides by Endo-Functionalized Molecular Tubes in an Aqueous Medium: A Computational Study

Journal of physical chemistry. C, 2020-02, Vol.124 (6), p.3589-3600

2020

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Capture of Iodine Species in MIL-53(Al), MIL-120(Al), and HKUST-1(Cu) Periodic DFT and Ab-Initio Molecular Dynamics Studies

Journal of physical chemistry. C, 2017-11, Vol.121 (45), p.25283-25291

2017

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Covalently Functionalized Hydroxyl-Rich Few-Layer Graphene for Solid-State Proton Conduction and Supercapacitor Applications

Journal of physical chemistry. C, 2022-04, Vol.126 (14), p.6135-6146

2022

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Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage

Journal of physical chemistry. C, 2019-01, Vol.123 (1), p.315-321

2019

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Conductivity and Wettability Changes of Ultrathin Nafion Films Subjected to Thermal Annealing and Liquid Water Exposure

Journal of physical chemistry. C, 2014-01, Vol.118 (4), p.1828-1835

2014

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Single Phase Transition Leads to the Nanoparticle Deposition in an Evaporating Sessile Droplet

Journal of physical chemistry. C, 2023-11, Vol.127 (45), p.22401-22411

2023

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New Type II Catechol-Thiophene Sensitizers for Dye-Sensitized Solar Cells

Journal of physical chemistry. C, 2010-10, Vol.114 (41), p.17964-17974

2010

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Mechanochemistry of Stable Diamane and Atomically Thin Diamond Films Synthesis from Bi- and Multilayer Graphene: A Computational Study

Journal of physical chemistry. C, 2019-06, Vol.123 (25), p.15751-15760

2019

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Statistical Raman Microscopy and Atomic Force Microscopy on Heterogeneous Graphene Obtained after Reduction of Graphene Oxide

Journal of physical chemistry. C, 2014-04, Vol.118 (14), p.7698-7704

2014

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Physisorbed Hydroquinone on Activated Charcoal as a Supercapacitor: An Application of Proton-Coupled Electron Transfer

Journal of physical chemistry. C, 2015-05, Vol.119 (21), p.11382-11390

2015

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Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G‑quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study

Journal of physical chemistry. C, 2019-05, Vol.123 (18), p.11686-11698

2019

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Reactivity of Silver Iodide (β-AgI) Surfaces: A Density Functional Theory Study

Journal of physical chemistry. C, 2018-11, Vol.122 (46), p.26401-26408

2018

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Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

Journal of physical chemistry. C, 2014-11, Vol.118 (45), p.25884-25889

2014

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Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes

Journal of physical chemistry. C, 2008-04, Vol.112 (14), p.5447-5453

2008

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High-Generation Dendrimers with Excimer-like Photoluminescence for the Detection of Explosives

Journal of physical chemistry. C, 2013-03, Vol.117 (10), p.5328-5337

2013

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Charge Reorganization at the Adsorbate Covered Electrode Surface Probed through in Situ Resonant X‑ray Diffraction Combined with ab Initio Modeling

Journal of physical chemistry. C, 2022-03, Vol.126 (9), p.4612-4619

2022

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Nanoparticle Silver Catalysts That Show Enhanced Activity for Carbon Dioxide Electrolysis

Journal of physical chemistry. C, 2013-01, Vol.117 (4), p.1627-1632

2013

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Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria

Journal of physical chemistry. C, 2010-12, Vol.114 (50), p.22245-22253

2010

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Determining the Correlation between Excited State Dynamics and Donor and Acceptor Structure in Nonfullerene Acceptors

Journal of physical chemistry. C, 2020-08, Vol.124 (33), p.17851-17863

2020

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Effect of Substituents on Optical Properties and Charge-Carrier Polarity of Squaraine Dyes

Journal of physical chemistry. C, 2014-01, Vol.118 (4), p.1793-1799

2014

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Loss Mechanisms in Fullerene-Based Low-Donor Content Organic Solar Cells

Journal of physical chemistry. C, 2018-09, Vol.122 (36), p.20611-20618

2018

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Upgrading the Density Functional Theory with Machine Learning for the Fast Prediction of Polyaromatic Reactivity at Bimetallic Catalysts

Journal of physical chemistry. C, 2024-03, Vol.128 (12), p.5084-5092

2024

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Impact of Acceptor Crystallinity on the Photophysics of Nonfullerene Blends for Organic Solar Cells

Journal of physical chemistry. C, 2014-06, Vol.118 (25), p.13460-13466

2014

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Charge Generation in Non-Fullerene Donor–Acceptor Blends for Organic Solar Cells

Journal of physical chemistry. C, 2017-08, Vol.121 (34), p.18412-18422

2017

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Charge Transport without Recombination in Organic Solar Cells and Photodiodes

Journal of physical chemistry. C, 2015-12, Vol.119 (48), p.26866-26874

2015

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Tuning the Trapping of Epoxides by Endo-Functionalized Molecular Tubes in an Aqueous Medium: A Computational Study

Capture of Iodine Species in MIL-53(Al), MIL-120(Al), and HKUST-1(Cu) Periodic DFT and Ab-Initio Molecular Dynamics Studies

Covalently Functionalized Hydroxyl-Rich Few-Layer Graphene for Solid-State Proton Conduction and Supercapacitor Applications

Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage

Conductivity and Wettability Changes of Ultrathin Nafion Films Subjected to Thermal Annealing and Liquid Water Exposure

Single Phase Transition Leads to the Nanoparticle Deposition in an Evaporating Sessile Droplet

New Type II Catechol-Thiophene Sensitizers for Dye-Sensitized Solar Cells

Mechanochemistry of Stable Diamane and Atomically Thin Diamond Films Synthesis from Bi- and Multilayer Graphene: A Computational Study

Statistical Raman Microscopy and Atomic Force Microscopy on Heterogeneous Graphene Obtained after Reduction of Graphene Oxide

Physisorbed Hydroquinone on Activated Charcoal as a Supercapacitor: An Application of Proton-Coupled Electron Transfer

Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G‑quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study

Reactivity of Silver Iodide (β-AgI) Surfaces: A Density Functional Theory Study

Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes

High-Generation Dendrimers with Excimer-like Photoluminescence for the Detection of Explosives

Charge Reorganization at the Adsorbate Covered Electrode Surface Probed through in Situ Resonant X‑ray Diffraction Combined with ab Initio Modeling

Nanoparticle Silver Catalysts That Show Enhanced Activity for Carbon Dioxide Electrolysis

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria

Determining the Correlation between Excited State Dynamics and Donor and Acceptor Structure in Nonfullerene Acceptors

Effect of Substituents on Optical Properties and Charge-Carrier Polarity of Squaraine Dyes

Loss Mechanisms in Fullerene-Based Low-Donor Content Organic Solar Cells

Upgrading the Density Functional Theory with Machine Learning for the Fast Prediction of Polyaromatic Reactivity at Bimetallic Catalysts

Impact of Acceptor Crystallinity on the Photophysics of Nonfullerene Blends for Organic Solar Cells

Charge Generation in Non-Fullerene Donor–Acceptor Blends for Organic Solar Cells

Charge Transport without Recombination in Organic Solar Cells and Photodiodes

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