Search Results - "Paul, Amit K."

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly by Paul, Amit K., Hase, William L.

“…A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3…”
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Unimolecular Dissociation of C6H6–C6Cl6 Complex and Effect of Mode–Mode Coupling by Mahanta, Himashree, Paul, Amit K

“…The unimolecular dissociation dynamics of the C6H6–C6Cl6 (Bz–HCB) complex is studied with initial excitation of all vibrational modes for a temperature range…”
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Post-Transition-State Direct Dynamics Simulations on the Ozonolysis of Catechol by Agarwal, Ankita, Boruah, Palash Jyoti, Sarkar, Biplab, Paul, Amit K.

“…On-the-fly dynamics simulations are performed for the reaction of catechol + O3. The post transition state (TS) dynamics is studied at temperatures of 400 and…”
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A Photochemical Intramolecular C–N Coupling Toward the Synthesis of Benzimidazole-Fused Phenanthridines by Bera, Shyamal Kanti, Boruah, Palash J, Parida, Shraddha Saraswati, Paul, Amit K, Mal, Prasenjit

“…Herein, we report a direct photochemical dehydrogenative C–N coupling of unactivated C­(sp2)–H and N­(sp2)–H bonds. The catalysts or additive-free…”
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A Competition between Dissociation Pathway and Energy Transfer Pathway: Unimolecular Dissociation of a Benzene–Hexafluorobenzene Complex in Nitrogen Bath by Ahamed, Sk. Samir, Mahanta, Himashree, Paul, Amit K

“…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…”
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A Better Understanding of the Unimolecular Dissociation Dynamics of Weakly Bound Aromatic Compounds at High Temperature: A Study on C6H6–C6F6 and Comparison with C6H6 Dimer by Mahanta, Himashree, Baishya, Daradi, Ahamed, Sk. Samir, Paul, Amit K

“…Chemical dynamics simulations are performed to study the unimolecular dissociation of the benzene (Bz)–hexafluorobenzene (HFB) complex at five different…”
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A Better Understanding of the Unimolecular Dissociation Dynamics of Weakly Bound Aromatic Compounds at High Temperature: A Study on C 6 H 6 -C 6 F 6 and Comparison with C 6 H 6 Dimer by Mahanta, Himashree, Baishya, Daradi, Ahamed, Sk Samir, Paul, Amit K

“…Chemical dynamics simulations are performed to study the unimolecular dissociation of the benzene (Bz)-hexafluorobenzene (HFB) complex at five different…”
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Chemical Dynamics Simulations on Association and Ensuing Dissociation of a Benzene–Hexafluorobenzene Molecular System by Mahanta, Himashree, Baishya, Daradi, Ahamed, Sk. Samir, Paul, Amit K

“…Chemical dynamics simulations are performed to study the association of benzene (Bz) and hexafluorobenzene (HFB) followed by the ensuing dissociation of the…”
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Collisional Intermolecular Energy Transfer from a N2 Bath at Room Temperature to a Vibrationlly “Cold” C6F6 Molecule Using Chemical Dynamics Simulations by Paul, Amit K, Donzis, Diego, Hase, William L

“…Chemical dynamics simulations were performed to study collisional intermolecular energy transfer from a thermalized N2 bath at 300 K to vibrationally “cold”…”
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Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions by Kim, Hyunsik, Paul, Amit K, Pratihar, Subha, Hase, William L

“…Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The…”
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Chemical Dynamics Simulations of Benzene Dimer Dissociation by Ma, Xinyou, Paul, Amit K, Hase, William L

“…Classical chemical dynamics simulations were performed to study the intramolecular and unimolecular dissociation dynamics of the benzene dimer, Bz2 → 2 Bz. The…”
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Dynamics of Na+(Benzene) + Benzene Association and Ensuing Na+(Benzene)2 Dissociation by Paul, Amit K, Kolakkandy, Sujitha, Hase, William L

“…Chemical dynamics simulations were used to study Bz + Na+(Bz) → Na+(Bz)2* association and the ensuing dissociation of the Na+(Bz)2* cluster (Bz = benzene). An…”
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Bath Model for N2 + C6F6 Gas-Phase Collisions. Details of the Intermolecular Energy Transfer Dynamics by Paul, Amit K, Kohale, Swapnil C, Hase, William L

“…Relaxation of vibrationally excited C6F6* in a thermalized bath of N2 molecules is studied by condensed-phase chemical dynamics simulations. The average energy…”
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Collisional Intermolecular Energy Transfer from a N 2 Bath at Room Temperature to a Vibrationlly "Cold" C 6 F 6 Molecule Using Chemical Dynamics Simulations by Paul, Amit K, Donzis, Diego, Hase, William L

“…Chemical dynamics simulations were performed to study collisional intermolecular energy transfer from a thermalized N bath at 300 K to vibrationally "cold" C F…”
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A treatise on the interaction of molecular systems with short-pulsed highly-intense external fields by Paul, Amit K., Adhikari, Satrajit, Baer, Michael

“…In this review, we consider two gauges: one, the field-free gauge, is formed by the field-free electronic eigenstates and the other, the field-dressed gauge,…”
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Photodissociation of H2 + upon Exposure to an Intense Pulsed Photonic Fock State by Paul, Amit K, Adhikari, Satrajit, Mukhopadhyay, Debasis, Halász, Gabor J, Vibók, Ágnes, Baer, Roi, Baer, Michael

“…Producing and controlling nonclassical light states are now the subject of intense experimental efforts. In this paper we consider the interaction of such a…”
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Unimolecular Dissociation of C 6 H 6 –C 6 Cl 6 Complex and Effect of Mode–Mode Coupling by Mahanta, Himashree, Paul, Amit K.

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Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N 2 Collisions by Kim, Hyunsik, Paul, Amit K., Pratihar, Subha, Hase, William L.

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Unimolecular dissociation of C6H6-C6F6 complex in N2 bath and comparison with gas phase dynamics by Ahamed, Sk. Samir, Mahanta, Himashree, Paul, Amit K.

“…[Display omitted] •Unimolecular dissociation of C6H6-C6H6 complex is studied in N2 bath model.•At N2-bath density of 20 kg/m3 (17.5 atm) shows similar behavior…”
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Unimolecular dissociation dynamics of C6H6–C6Cl6 complex and the effect of anharmonicity by Mahanta, Himashree, N, Sumadevi, Misra, Roopjyoti, Paul, Amit K.

“…Chemical dynamics simulations are performed to study the unimolecular dissociation of C6H6–C6Cl6 (Bz-HCB) complex at a temperature range of 1000–2000 K. The…”
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