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Theoretical and Computational Chemistry

Working Paper

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov

Version 1 posted 02 June 2020

382

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Physical Chemistry

Working Paper

Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

Maxim Ivanov, Felix Bangerter, Anna I. Krylov

Version 1 posted 15 July 2019

604

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Theoretical and Computational Chemistry

Working Paper

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

Maxim Ivanov, Sahil Gulania, Anna I. Krylov

Version 1 posted 06 January 2020

343

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Organic Chemistry

Working Paper

Unveiling the mysterious hydrocarbon – Clar’s goblet

Tianyu Jiao, Cong-Hui Wu, Yu-Shuang Zhang, Xiaohe Miao, Shaofei Wu, Shang-Da Jiang, Jishan Wu

Version 1 posted 19 September 2024

828

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Materials Chemistry

Working Paper

Phononic Modulation of Spin-Lattice Relaxation in Molecular Qubit Frameworks

Aimei Zhou, Denan Li, Mingshu Tan, Yanpei Lv, Simin Pang, Xinxing Zhao, Zhifu Shi, Jun Zhang, Feng Jin, Shi Liu, Lei Sun

Version 3 posted 07 November 2024

489

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Inorganic Chemistry

Working Paper

Structural and Vibrational Properties of Lanthanide Lindqvist Polyoxometalate Complexes

Primadi Subintoro, Korey Carter

Version 1 posted 13 March 2024

377

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Physical Chemistry

Working Paper

Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs

Neo Lin, Miu Tsuji, Isabella Bruzzese, Angela Chen, Michael Vrionides, Noen Jian, Farhan Kittur, Thomas Fay, Tomoyasu Mani

Version 1 posted 08 October 2024

215

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7 results in quantum information science in Keywords: quantum information science

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

Unveiling the mysterious hydrocarbon – Clar’s goblet

Phononic Modulation of Spin-Lattice Relaxation in Molecular Qubit Frameworks

Structural and Vibrational Properties of Lanthanide Lindqvist Polyoxometalate Complexes

Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs

7 results in Keywords: quantum information science