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8 results in Keywords: molecular properties

Theoretical and Computational Chemistry

Working Paper

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

Daniel Lambrecht, Eric Berquist

Version 1 posted 11 January 2018

655

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Theoretical and Computational Chemistry

Working Paper

Complex Excited State Polarizabilities in the ADC/ISR Framework

Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk R. Rehn

Version 2 posted 14 May 2020

587

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Physical Chemistry

Working Paper

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

Petr Štěpánek

Version 1 posted 27 May 2020

338

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Theoretical and Computational Chemistry

Working Paper

DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

Marc T. Lehner, Paul Katzberger, Niels Maeder, Gregory A. Landrum, Sereina Riniker

Version 1 posted 11 June 2024

207

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Theoretical and Computational Chemistry

Working Paper

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Yavuz Ekincioğlu, Abdullah KEPCEOĞLU

Version 1 posted 10 May 2023

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Theoretical and Computational Chemistry

Working Paper

Property-Optimized Gaussian Basis Sets for Lanthanides

Dmitrij Rappoport

Version 2 posted 09 September 2021

1,029

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Theoretical and Computational Chemistry

Working Paper

Solving Response Expressions in the ADC/ISR Framework

Maximilian Scheurer, Antonia Papapostolou, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk Rehn

Version 1 posted 23 December 2022

188

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Theoretical and Computational Chemistry

Working Paper

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Diptarka Hait, Martin Head-Gordon

Version 2 posted 13 July 2018

1,022

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8 results in molecular properties in Keywords: molecular properties

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

Complex Excited State Polarizabilities in the ADC/ISR Framework

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Property-Optimized Gaussian Basis Sets for Lanthanides

Solving Response Expressions in the ADC/ISR Framework

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

8 results in Keywords: molecular properties