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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

558

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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

186

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1

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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

110

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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

513

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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

337

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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 1 posted 11 March 2024

184

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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

19

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Refine Search

7 results in polarizable continuum model in Keywords: polarizable continuum model

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

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

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

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

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

ddX: Polarizable Continuum Solvation from Small Molecules to Proteins

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