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Inorganic Chemistry

Working Paper

Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

Florian Matz, Jordi Cirera

Version 1 posted 24 February 2021

249

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Catalysis

Working Paper

Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nonoclusters

Duwage Perera, jayendran Rasaiah

Version 1 posted 17 May 2021

531

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Theoretical and Computational Chemistry

Working Paper

Homochirality Is Originated from Handedness of Helices

Shubin Liu

Version 1 posted 06 July 2020

458

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Physical Chemistry

Working Paper

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong

Version 1 posted 17 September 2019

649

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Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson

Version 2 posted 06 August 2019

598

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Catalysis

Working Paper

Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Version 2 posted 01 September 2020

530

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Theoretical and Computational Chemistry

Working Paper

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Sourabh Kumar, Tim Stauch

Version 1 posted 06 November 2020

405

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Physical Chemistry

Working Paper

Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires

Susanne kröncke, Carmen Herrmann

Version 1 posted 30 June 2020

557

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Theoretical and Computational Chemistry

Working Paper

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

Asim Najibi, LARS GOERIGK

Version 2 posted 11 August 2020

1,093

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Energy

Working Paper

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

Julius Koettgen, Christopher Bartel, Jimmy-Xuan Shen, Kristin Persson, Gerbrand Ceder

Version 1 posted 06 July 2020

626

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Refine Search

546 results in density functional theory in Keywords: density functional theory

Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nonoclusters

Homochirality Is Originated from Handedness of Helices

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

546 results in Keywords: density functional theory