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Abhishek Mitra

6 results in Authors: Abhishek Mitra

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

337

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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

358

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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

330

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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

498

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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

492

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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

268

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6 results in Abhishek Mitra in Authors: Abhishek Mitra

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

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

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

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

6 results in Authors: Abhishek Mitra