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Theoretical and Computational Chemistry

Working Paper

Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions

Arsalan Hashemi, Pekka Peljo, Kari Laasonen

Version 2 posted 15 September 2022

647

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Organic Chemistry

Working Paper

Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

Kaveh Farshadfar, Arsalan Hashemi, Reza Khakpour, Kari Laasonen

Version 1 posted 16 August 2023

243

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Organic Chemistry

Working Paper

Exploration of Vitamin B6-Based Redox-Active Pyridinium Salts towards the Application in Aqueous Organic Flow Batteries

Anton Nechaev, Gabriel Gonzalez, Prachi Verma, Vsevolod Peshkov, Anton Bannykh, Arsalan Hashemi, Jenna Hannonen, Andrea Hamza, Imre Papai, Kari Laasonen, Pekka Peljo, Petri Pihko

Version 1 posted 21 February 2024

413

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Catalysis

Working Paper

The Mechanism of CO2 Electroreduction to Multi- carbon Products over Iron Phthalocyanine Single-Atom Catalyst

Reza Khakpour, Kaveh Farshadfar, Si-Thanh Dong, Benedikt Lassalle-Kaiser, Kari Laasonen, Michael Busch

Version 1 posted 08 December 2023

292

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Organic Chemistry

Working Paper

Aliphatic Ketone Claisen Rearrangement: Troubleshooting the Transetherification Step by Identifying a Stable Acid Catalyst

Veera Bruce, Kaveh Farshadfar, Aino Rolig, Kari Laasonen, Petri Pihko

Version 1 posted 26 April 2024

316

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Theoretical and Computational Chemistry

Working Paper

Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries

Arsalan Hashemi, Reza Khakpour, Amir Mahdian, Michael Busch, Pekka Peljo, Kari Laasonen

Version 2 posted 22 August 2023

472

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Theoretical and Computational Chemistry

Working Paper

Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

Amir Mahdian, Arsalan Hashemi, Kari Laasonen

Version 1 posted 16 July 2024

273

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Theoretical and Computational Chemistry

Working Paper

Boosting Predictability: Towards Rapid Estimation of Organic Molecule Solubility

Arsalan Hashemi, Pekka Peljo, Tapio Ala-Nissila, Kari Laasonen

Version 1 posted 16 January 2025

170

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Refine Search

8 results in Kari Laasonen in Authors: Kari Laasonen

Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions

Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

Exploration of Vitamin B6-Based Redox-Active Pyridinium Salts towards the Application in Aqueous Organic Flow Batteries

The Mechanism of CO2 Electroreduction to Multi- carbon Products over Iron Phthalocyanine Single-Atom Catalyst

Aliphatic Ketone Claisen Rearrangement: Troubleshooting the Transetherification Step by Identifying a Stable Acid Catalyst

Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries

Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

Boosting Predictability: Towards Rapid Estimation of Organic Molecule Solubility

8 results in Authors: Kari Laasonen