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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

288

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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

185

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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

251

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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

519

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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

825

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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

769

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Catalysis

Working Paper

Harnessing the Crystal Structures of Perfluoroiodoarenes (PFIArs) for the Design of Halogen-Bond Donor Catalysts

Masayuki KATO, Fumio NAKASHIMA, Naoya OHTSUKA, Yukina NISHIOKA, Atsuto IZUMISEKI, Takeshi FUJINAMI, Shunya OISHI, Toshiyasu SUZUKI, Norie MOMIYAMA

Version 2 posted 13 November 2024

362

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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

736

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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

433

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9 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

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

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

Catalytic Activation via π –Backbonding in Halogen Bonds?

Harnessing the Crystal Structures of Perfluoroiodoarenes (PFIArs) for the Design of Halogen-Bond Donor Catalysts

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

Intrinsic Bond Strength Index as a halogen bond interaction energy predictor

9 results in Keywords: Halogen Bonds