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Abhishek Mitra

6 results in Authors: Abhishek Mitra

Physical Chemistry

Working Paper

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Abhishek Mitra, Hung Pham, Riddhish Pandharkar, Matthew Hermes, Laura Gagliardi

Version 1 posted 04 October 2021

456

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Physical Chemistry

Working Paper

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Soumi Haldar, Abhishek Mitra, Matthew R. Hermes, Laura Gagliardi

Version 1 posted 28 February 2023

278

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Materials Chemistry

Working Paper

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

Abhishek Mitra, Matthew Hermes, Laura Gagliardi

Version 2 posted 13 March 2023

244

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Theoretical and Computational Chemistry

Working Paper

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

Shreya Verma, Abhishek Mitra, Yu Jin, Soumi Haldar, Christian Vorwerk, Matthew R. Hermes, Giulia Galli, Laura Gagliardi

Version 1 posted 07 July 2023

256

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Catalysis

Working Paper

Metal support interaction governs the dry reforming activity in a modified sol-gel prepared CeO2 supported high entropy CoCuFeMnNi catalyst

Sudhanshu Sharma, Bhanu Pratap Singh Gangwar, Rahul Mitra, Arko Paruic, Pooja Gakhad, Pradeep Kumar Yadav, Abhishek Kumar Singh, Chandra Sekhar Tiwary, Krishanu Biswas

Version 1 posted 17 August 2023

314

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Theoretical and Computational Chemistry

Working Paper

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001)Surface

Abhishek Mitra, Matthew Hermes, Minsik Cho, Valay Agarwal, Laura Gagliardi

Version 1 posted 21 June 2022

233

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6 results in Abhishek Mitra in Authors: Abhishek Mitra

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

Metal support interaction governs the dry reforming activity in a modified sol-gel prepared CeO2 supported high entropy CoCuFeMnNi catalyst

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001)Surface

6 results in Authors: Abhishek Mitra