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Theoretical and Computational Chemistry

Working Paper

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

Lucas dos Santos Azevedo Azevedo, Ingrid G. Prandi, Teodorico Ramalho

Version 1 posted 11 December 2019

275

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Biological and Medicinal Chemistry

Working Paper

Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole

Rafael Nunes, Diogo Vila Viçosa, Paulo J. Costa

Version 2 posted 08 April 2019

692

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Theoretical and Computational Chemistry

Working Paper

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Andreia Fortuna, Paulo J. Costa

Version 1 posted 20 September 2023

130

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Inorganic Chemistry

Working Paper

Open Frameworks Formed from Iodoalkyne∙∙∙Halide Halogen Bonds

Jordan Smith, Nicholas White

Version 1 posted 29 February 2024

145

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Theoretical and Computational Chemistry

Working Paper

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

Andreia Fortuna, Paulo J. Costa

Version 2 posted 03 June 2021

444

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Inorganic Chemistry

Working Paper

Catalytic Activation via π –Backbonding in Halogen Bonds?

Andrew Wang, Pierre Kennepohl

Version 2 posted 09 July 2021

695

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Physical Chemistry

Working Paper

Intrinsic Bond Strength Index as a halogen bond interaction energy predictor

Ona Šivickytė, Paulo J. Costa

Version 3 posted 21 June 2023

345

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Theoretical and Computational Chemistry

Working Paper

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

Manoj Kumar Kesharwani, Nitai Sylvetsky, Debashree Manna, Jan M.L. Martin

Version 2 posted 31 January 2018

799

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8 results in Halogen Bonds in Keywords: Halogen Bonds

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Open Frameworks Formed from Iodoalkyne∙∙∙Halide Halogen Bonds

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

Catalytic Activation via π –Backbonding in Halogen Bonds?

Intrinsic Bond Strength Index as a halogen bond interaction energy predictor

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

8 results in Keywords: Halogen Bonds