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Organometallic Chemistry

Working Paper

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results

Madanakrishna Katari, Duncan Carmichael, Denis Jacquemin, Gilles Frison

Version 1 posted 21 December 2018

533

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Theoretical and Computational Chemistry

Working Paper

An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2 quadratic response theory

Josefine H. Andersen, Sonia Coriani, Christof Hättig

Version 1 posted 24 May 2023

139

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1

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Physical Chemistry

Working Paper

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach

Paweł Wójcik, Hanna Reisler, Péter Szalay, Anna Krylov, John Stanton

Version 2 posted 05 November 2024

141

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Theoretical and Computational Chemistry

Working Paper

Resonant Auger Decay in Benzene

Nayanthara Karippara Jayadev, Thomas-C Jagau, Anna I. Krylov

Version 1 posted 30 October 2024

109

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Theoretical and Computational Chemistry

Working Paper

Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation

Uğur Bozkaya, Aslı Ünal, Yavuz Alagöz

Version 2 posted 01 December 2020

668

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Theoretical and Computational Chemistry

Working Paper

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

Nitai Sylvetsky, Gershom Martin

Version 1 posted 30 April 2018

496

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Theoretical and Computational Chemistry

Working Paper

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Josefine Hvarregaard Andersen, Christof Hättig, Sonia Coriani, Petr Stepanek

Version 1 posted 31 May 2023

101

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7 results in coupled-cluster in Keywords: coupled-cluster

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results

An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2 quadratic response theory

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach

Resonant Auger Decay in Benzene

Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

7 results in Keywords: coupled-cluster