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7 results in Keywords: Polarizable Continuum model

Theoretical and Computational Chemistry

Working Paper

Consistent analytical second derivatives of the Kohn–Sham DFT energy in the framework of the Conductor-like screening Model (COSMO) through Gaussian charge distributions

Ansgar Pausch

Version 1 posted 12 January 2024

165

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Theoretical and Computational Chemistry

Working Paper

ddX: Polarizable Continuum Solvation from Small Molecules to Proteins

Michele Nottoli, Michael F. Herbst, Aleksandr Mikhalev, Abhinav Jha, Filippo Lipparini, Benjamin Stamm

Version 2 posted 06 June 2024

431

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Theoretical and Computational Chemistry

Working Paper

Impacts of Polarizable Continuum Models on the SCF Convergence and DFT Delocalization Error of Large Molecules

Fangning Ren, Fang Liu

Version 3 posted 17 October 2022

444

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Theoretical and Computational Chemistry

Working Paper

OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and Derived Experimental Oscillator Strengths

Astrid Tarleton, Jorge Garcia-Alvarez, Anah Wynn, Cade Awbrey, Tomas Roberts, Samer Gozem

Version 2 posted 23 December 2021

603

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Theoretical and Computational Chemistry

Working Paper

Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

Aleksandr Mikhalev, Michele Nottoli, Benjamin Stamm

Version 1 posted 20 June 2022

230

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Citations

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

615

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Theoretical and Computational Chemistry

Working Paper

Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: The Effect of Solvation, Method, Basis Set, and Transition Moment Gauge

Jorge C. Garcia-Alvarez, Samer Gozem

Version 1 posted 16 May 2024

145

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7 results in Polarizable Continuum model in Keywords: Polarizable Continuum model

Consistent analytical second derivatives of the Kohn–Sham DFT energy in the framework of the Conductor-like screening Model (COSMO) through Gaussian charge distributions

ddX: Polarizable Continuum Solvation from Small Molecules to Proteins

Impacts of Polarizable Continuum Models on the SCF Convergence and DFT Delocalization Error of Large Molecules

OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and Derived Experimental Oscillator Strengths

Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

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

Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: The Effect of Solvation, Method, Basis Set, and Transition Moment Gauge

7 results in Keywords: Polarizable Continuum model