Post-Transition-State Direct Dynamics Simulations on the Ozonolysis of Catechol

Autor: Ankita Agarwal, Palash Jyoti Boruah, Biplab Sarkar, Amit K. Paul

Publikováno v: The Journal of Physical Chemistry A. 126:5314-5327

On-the-fly dynamics simulations are performed for the reaction of catechol + O

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87008f6b9d0a55ddf39a0360701478c6
https://doi.org/10.1021/acs.jpca.2c04028

Unimolecular Dissociation of C6H6–C6Cl6 Complex and Effect of Mode–Mode Coupling

Autor: Himashree Mahanta, Amit K. Paul

Publikováno v: The Journal of Physical Chemistry A. 125:5870-5877

The unimolecular dissociation dynamics of the C6H6-C6Cl6 (Bz-HCB) complex is studied with initial excitation of all vibrational modes for a temperature range of 1000-2000 K and with mode-specific excitations at 1500 K. The results are compared with t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2876ac0d5226e5da872409e91305c503
https://doi.org/10.1021/acs.jpca.1c01851

Contributors

Autor: Anirban Adhikary, Abrar Ahmad, Wasim Ahmad, Sheeraz A. Alaie, Sanchayita Basu, Ram Naresh Bharagava, Randhir Kumar Bharti, Arunima Bhattacharjee, Muhammad Bilal, Linisha Biswal, Jayanta Kumar Biswas, Swarup Biswas, Silvia Bolado, Somak Chatterjee, Anuj Chaturvedi, Nitin Chauhan, Xuan-Quang Chu, Praveen Dahiya, Mahmood Hassan Dalhat, Alok Prasad Das, Kunwali Das, Rujul Deolikar, Neetin Desai, Priyadarshini Dey, Khac-Uan Do, Luiz Fernando Romanholo Ferreira, Renan Tavares Figueiredo, Pedro A. García-Encina, Sougata Ghosh, Deepak Gola, Sunil Gola, Khyati Goswami, Sanjay Govindwar, Ranjit Gurav, Sk T. Hossain, Touseef Hussain, Hafiz M.N. Iqbal, Rubén Irusta-Mata, Jyoti Jadhav, Ravi Prakash Jaiswal, Juan J. Jiménez, Priyanka H. Jokhakar, Subhash Kajla, Rishee K. Kalaria, Mohammed Kaleem, Samreen H. Khan, Rahul Khandare, Bhupendra Koul, Ashutosh Kumar, Purvi Mathur, Amit A. Mehta, Rekha Mehrotra, Brijesh Kumar Mishra, Sunanda Mishra, Antima Mitra, Samir K. Mukherjee, Soma Nag, Victor Ruan Silva Nascimento, Suza M. Nur, Basma A. Omran, Saurabh Pandey, Soumya Pandit, Binal Y. Patel, Chetan R. Patel, Hiren K. Patel, Hiren V. Patel, Ravishankar Patil, Amit K. Paul, Bratati Paul, Anil Kumar Poonia, Beauty Rai, Birendra Nath Rai, Mamta Rani, Susana Rodriguez-Couto, Prasant Kumar Rout, Doyeli Sanyal, Maulin P. Shah, Anupama Shrivastav, Astha Singh, Hariraj Singh, Pragati Singh, Ram Sharan Singh, Rahul Singh, Rojalin Priyadarshini Singh, Nupur Sinha, Ravi Kumar Sonwani, Sunil Kumar Srivastava, Shams Tabrez, Deeksha Tripathi, Satyendra Tripathi, Govind Vyavahare, Thomas J. Webster, Masirah Zahid, Johanna Zambrano

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0e452728881a70e0138cc6214c965c81
https://doi.org/10.1016/b978-0-323-85583-9.00041-7

Unimolecular Dissociation of C

Autor: Himashree, Mahanta, Amit K, Paul

Publikováno v: The journal of physical chemistry. A. 125(27)

The unimolecular dissociation dynamics of the C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::a2ab25712b5ed858799b9eed697913b8
https://pubmed.ncbi.nlm.nih.gov/34192876

A Competition between Dissociation Pathway and Energy Transfer Pathway: Unimolecular Dissociation of a Benzene–Hexafluorobenzene Complex in Nitrogen Bath

Autor: Sk. Samir Ahamed, Himashree Mahanta, Amit K. Paul

Publikováno v: The Journal of Physical Chemistry A. 123:10663-10675

The unimolecular dissociation of a benzene-hexafluorobenzene complex at 1000, 1500, and 2000 K is studied inside a bath of 1000 N2 molecules kept at 300 K using chemical dynamics simulation. Three bath densities of 20, 324, and 750 kg/m3 are consider

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b4aa5b0343ed47d2b8f2a2333c28bc0
https://doi.org/10.1021/acs.jpca.9b07258