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1

A “classical” trajectory driven nuclear dynamics by a parallelized quantum-classical approach to a realistic model Hamiltonian of benzene radical cation

Subhankar Sardar, Amit Kumar Paul, Rahul Sharma, Satrajit Adhikari

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

2

A quantum-classical simulation of the nuclear dynamics in NO2−and C6H6+with realistic model Hamiltonian

Subhankar Sardar, Amit Kumar Paul, Satrajit Adhikari

Journal:

Journal of Chemical Sciences

Year:

2010

Language:

english

File:

PDF, 3.61 MB

english, 2010

3

The multistate multimode vibronically coupled nuclear dynamics of monofluorobenzene radical cation using a parallelized TDDVR approach

Subhankar Sardar, Panchanan Puzari, Satrajit Adhikari

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 689 KB

english, 2010

4

A quantum-classical simulation of a multi-surface multi-mode nuclear dynamics on( { m C_{6}H}_{6}^{+} )incorporating degeneracy among electronic states

SUBHANKAR SARDAR, SATRAJIT ADHIKARI

Journal:

Journal of Chemical Sciences

Year:

2012

Language:

english

File:

PDF, 282 KB

english, 2012

5

NEARLY LINEAR SCALABILITY OF TIME-DEPENDENT DISCRETE VARIABLE REPRESENTATION (TDDVR) METHOD FOR THE DYNAMICS OF MULTI-SURFACE MULTI-MODE HAMILTONIAN

KHAN, BASIR AHAMED, SARDAR, SUBHANKAR, SAHOO, TAPAS, SARKAR, PRANAB, ADHIKARI, SATRAJIT

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 782 KB

english, 2013

6

Conical intersections between and electronic states of

Sardar, Subhankar, Mukherjee, Saikat, Paul, Amit Kumar, Adhikari, Satrajit

Journal:

Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.88 MB

english, 2013

7

Effect of Surface Modes on the Six-Dimensional Molecule–Surface Scattering Dynamics of H 2 –Cu(100) and D 2 –Cu(111) Systems

Sahoo, Tapas, Sardar, Subhankar, Mondal, Padmabati, Sarkar, Biplab, Adhikari, Satrajit

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.94 MB

english, 2011

8

Multi-state multi-mode nuclear dynamics on three isomers of C6H4F+2 using parallelized TDDVR approach

Sardar, Subhankar, Puzari, Panchanan, Adhikari, Satrajit

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.73 MB

english, 2011

9

The effect of phonon modes on the H2(v, j)/D2(v, j)–Cu(1nn) scattering processes

Sahoo, Tapas, Sardar, Subhankar, Adhikari, Satrajit

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.26 MB

english, 2011

10

A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian

Sardar, Subhankar, Paul, Amit Kumar, Mondal, Padmabati, Sarkar, Biplab, Adhikari, Satrajit

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 254 KB

english, 2008

11

Multisurface Multimode Molecular Dynamical Simulation of Naphthalene and Anthracene Radical Cations by Using Nearly Linear Scalable Time-Dependent Discrete Variable Representation Method

Khan, Basir Ahamed, Sardar, Subhankar, Sarkar, Pranab, Adhikari, Satrajit

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.98 MB

english, 2014

12

The multistate multimode vibronic dynamics of benzene radical cation with a realistic model Hamiltonian using a parallelized algorithm of the quantumclassical approach

Sardar, Subhankar, Paul, Amit Kumar, Sharma, Rahul, Adhikari, Satrajit

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 747 KB

english, 2009

13

Single surface beyond Born–Oppenheimer equation for a three-state model Hamiltonian of Na[sub 3] cluster

Kumar Paul, Amit, Sardar, Subhankar, Sarkar, Biplab, Adhikari, Satrajit

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 2.32 MB

english, 2009

14

Classical blended quantum formulation of the parallel TDDVR method to the dynamics on furan

Sardar, Subhankar

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 841 KB

english, 2015

15

A parallelised quantum-classical approach to the molecular dynamics of allene radical cation

Sardar, Subhankar, Paul, Amit Kumar, Adhikari, Satrajit

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 519 KB

english, 2009

16

Ab initio constructed diabatic surfaces of NO 2 and the photodetachment spectra of its anion

Mukherjee, Saikat, Mukherjee, Bijit, Sardar, Subhankar, Adhikari, Satrajit

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.63 MB

english, 2015

17

Monitoring of the energy levels by heteroatom substitution to hexacene and controlling over singlet fission and photo-oxidative resistance

Sardar, Subhankar

Journal:

Journal of Molecular Graphics and Modelling

Year:

2017

Language:

english

File:

PDF, 1.23 MB

english, 2017

18

An ab initio investigation of non-adiabatic couplings and conical intersections among the lowest five electronic states of the NO 3 radical

Mukherjee, Bijit, Mukherjee, Saikat, Sardar, Subhankar, Shamasundar, K. R., Adhikari, Satrajit

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 2.36 MB

english, 2017

19

and the Photodetachment Spectra of its anion

Mukherjee, Bijit, Mukherjee, Saikat, Sardar, Subhankar, Shamasundar, K.R., Adhikari, Satrajit

Journal:

Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.14 MB

english, 2018

20

Topological Effects in Vibronically Coupled Degenerate Electronic States: A Case Study on Nitrate and Benzene Radical Cation

Mukherjee, Soumya, Mukherjee, Bijit, Dutta, Joy, Sardar, Subhankar, Adhikari, Satrajit

Journal:

Year:

2018

Language:

english

File:

PDF, 1.63 MB

english, 2018

21

The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes

Mandal, Souvik, Ghosh, Sandip, Sardar, Subhankar, Adhikari, Satrajit

Journal:

International Reviews in Physical Chemistry

Year:

2018

Language:

english

File:

PDF, 7.57 MB

english, 2018

22

Conical intersections and nonadiabatic coupling terms in 1,3,5-C6H3F3+: A six state beyond Born-Oppenheimer treatment

Mukherjee, Soumya, Dutta, Joy, Mukherjee, Bijit, Sardar, Subhankar, Adhikari, Satrajit

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 5.30 MB

2019

23

Conical intersections and nonadiabatic coupling terms in 1,3,5-C6H3F3+: A six state beyond Born-Oppenheimer treatment

Mukherjee, Soumya, Dutta, Joy, Mukherjee, Bijit, Sardar, Subhankar, Adhikari, Satrajit

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.30 MB

english, 2019

24

Effects of site-specific substitution to hexacene and its effect towards singlet fission

Sardar, Subhankar

Journal:

Journal of Molecular Graphics and Modelling

Year:

2020

File:

PDF, 1.22 MB

2020

25

ADT: A Generalized Algorithm and Program for Beyond BornâOppenheimer Equations of â N â Dimensional Sub-Hilbert Space

Naskar, Koushik, Mukherjee, Soumya, Mukherjee, Bijit, Ravi, Satyam, Mukherjee, Saikat, Sardar, Subhankar, Adhikari, Satrajit

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 3.74 MB

2020

26

A comparative multi-state multi-dimensional quantum-classical dynamics on compact polycyclic aromatic hydrocarbons (CPAHs) by parallel TDDVR method

Sardar, Subhankar

Journal:

Computational and Theoretical Chemistry

Year:

2020

File:

PDF, 3.05 MB

2020