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Inorganic Chemistry

Working Paper

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

Quan Phung, Ho Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh

Version 2 posted 16 December 2024

192

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Theoretical and Computational Chemistry

Working Paper

A Simple Scheme for FInding Magnetic Aromatic Hydrocarbon Molecules

Alexandra Valentim, Gisela A. Bocan, Javier D. Fuhr, Daniel J. Garcia, Manoranjan Kumar, Geetanjali Giri, Suryanarayanasastry Ramasesha

Version 1 posted 01 July 2019

461

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Theoretical and Computational Chemistry

Working Paper

Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism

Yufei Ge, Weitang Li, Jiajun Ren, Zhigang Shuai

Version 1 posted 23 June 2022

245

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Inorganic Chemistry

Working Paper

Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF-CASPT2 Calculations

Quan Phung, Ho Ngoc Nam, Abhik Ghosh

Version 1 posted 02 August 2023

159

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Theoretical and Computational Chemistry

Working Paper

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

Tsubasa Iino, Toru Shiozaki, Takeshi Yanai

Version 2 posted 06 December 2022

478

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Theoretical and Computational Chemistry

Working Paper

A Mixed-Precision Implementation of the Density Matrix Renormalization Group

Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma

Version 1 posted 15 June 2022

345

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Physical Chemistry

Working Paper

Magnetoelectric Coupling on the Fused Azulene Oligomers

Alexandra Valentim, Daniel J. Garcia, João A. Plascak

Version 1 posted 01 April 2021

247

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Theoretical and Computational Chemistry

Working Paper

Chemistry of Cyclo-[2n]-Carbon: A Many-Particle Quantum Mechanics Investigation

Xi Chen, Xueyuan Yan, Zihan Liu, Tao Yuan, Caijie Bu, Yunlong Shang, Han Xiao, Yong Wu, Haiyan Wei, Jiawei Xu

Version 2 posted 08 November 2023

311

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1

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8 results in density matrix renormalization group in Keywords: density matrix renormalization group

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

A Simple Scheme for FInding Magnetic Aromatic Hydrocarbon Molecules

Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism

Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF-CASPT2 Calculations

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

A Mixed-Precision Implementation of the Density Matrix Renormalization Group

Magnetoelectric Coupling on the Fused Azulene Oligomers

Chemistry of Cyclo-[2n]-Carbon: A Many-Particle Quantum Mechanics Investigation

8 results in Keywords: density matrix renormalization group