Beyond Born–Oppenheimer theory for spectroscopic and scattering processes

Cubic perturbed centrifugally stabilized excited state in orthorhombic manganites

(2019) Joy Dutta et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) Soumya Mukherjee et al.   JOURNAL OF CHEMICAL PHYSICS

On the numerical solution of the exact factorization equations

(2019) Graeme H. Gossel et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Born-Oppenheimer equations for non-Abelian situations: A study on NO3 radical and 1,3,5-C6H3F3+ radical cation

(2019) Soumya Mukherjee et al.   Computational and Theoretical Chemistry

When the exact factorization meets conical intersections...

(2018) Federica Agostini et al.   EUROPEAN PHYSICAL JOURNAL B

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

(2018) Gareth W. Richings et al.   JOURNAL OF CHEMICAL PHYSICS

A beyond Born-Oppenheimer treatment of five state molecular system NO3 and the photodetachment spectra of its anion

(2018) Bijit Mukherjee et al.   CHEMICAL PHYSICS

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(2018)   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2018) Souvik Mandal et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Vibronic eigenstates and the geometric phase effect in the2E″ state of NO3

(2017) Wolfgang Eisfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach

(2017) Sandip Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

On the Dynamics through a Conical Intersection

(2017) Basile F. E. Curchod et al.   Journal of Physical Chemistry Letters

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence

(2017) Seung Kyu Min et al.   Journal of Physical Chemistry Letters

An ab initio investigation of non-adiabatic couplings and conical intersections among the lowest five electronic states of the NO3 radical

(2017) Bijit Mukherjee et al.   MOLECULAR PHYSICS

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(2016)   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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(2016)   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

(2015) G.W. Richings et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Ab initio constructed diabatic surfaces of NO2 and the photodetachment spectra of its anion

(2015) Saikat Mukherjee et al.   JOURNAL OF CHEMICAL PHYSICS

Low-temperature D+ + H2 reaction: A time-dependent coupled wave-packet study in hyperspherical coordinates

(2015) Tapas Sahoo et al.   JOURNAL OF CHEMICAL PHYSICS

Surface-hopping trajectories for OH(A2Σ+) + Kr: Extension to the 1A″ state

(2015) T. Perkins et al.   JOURNAL OF CHEMICAL PHYSICS

An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method

(2015) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method

(2015) Gareth W. Richings et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D++H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface

(2015) Sandip Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The excited states of K3 cluster: The molecular symmetry adapted non-adiabatic coupling terms and diabatic Hamiltonian matrix

(2014) Saikat Mukherjee et al.   CHEMICAL PHYSICS

The H+ + H2reaction

(2014) Tomás González-Lezana et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3+

(2014) Saikat Mukherjee et al.   JOURNAL OF CHEMICAL PHYSICS

Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H2

(2014) A. Csehi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State(11A′) D+ + H2 Reaction

(2014) Tapas Sahoo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2014) Basir Ahamed Khan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conical intersections between and electronic states of

(2013) Subhankar Sardar et al.   CHEMICAL PHYSICS

Construction of Diabatic Hamiltonian Matrix from ab Initio Calculated Molecular Symmetry Adapted Nonadiabatic Coupling Terms and Nuclear Dynamics for the Excited States of Na3 Cluster

(2013) Saikat Mukherjee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

(2012) Wolfgang Domcke et al.   Annual Review of Physical Chemistry

The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates

(2012) Satrajit Adhikari et al.   COMPUTER PHYSICS COMMUNICATIONS

Dressed adiabatic and diabatic potentials to study conical intersections for F + H2

(2012) Anita Das et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction

(2012) Ali Abedi et al.   JOURNAL OF CHEMICAL PHYSICS

Conical intersections in 22E′ states of Na3 cluster

(2011) Amit Kumar Paul et al.   CHEMICAL PHYSICS LETTERS

Derivation of diabatic potentials for F+H2 employing non-adiabatic coupling terms

(2011) Anita Das et al.   CHEMICAL PHYSICS LETTERS

Diabatization of the reactive F + H2 system employing rigorous Berry phases

(2011) A. Das et al.   EUROPEAN PHYSICAL JOURNAL D

Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics

(2011) Amit Kumar Paul et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Subhankar Sardar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monitoring the effect of a control pulse on a conical intersection by time-resolved photoelectron spectroscopy

(2011) Yasuki Arasaki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Jahn–Teller analysis of K3 and Rb3 in the electronic states 12E′ and 12E″

(2010) Andreas W. Hauser et al.   CHEMICAL PHYSICS

Time-resolved photoelectron spectroscopy of wavepackets through a conical intersection in NO2

(2010) Yasuki Arasaki et al.   JOURNAL OF CHEMICAL PHYSICS

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

Nonadiabatic effects in D++H2 and H++D2

(2009) Tian-Shu Chu et al.   CHEMICAL PHYSICS LETTERS

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

(2009) Subhankar Sardar et al.   JOURNAL OF CHEMICAL PHYSICS

Single surface beyond Born–Oppenheimer equation for a three-state model Hamiltonian of Na3 cluster

(2009) Amit Kumar Paul et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Symmetry Properties of Conical Intersections and Nonadiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-dienimine (C5H4NH)†

(2009) S. Al-Jabour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Jahn–Teller and pseudo-Jahn–Teller effects in the low-lying electronic states of 1,3,5-trifluorobenzene radical cation

(2009) T. Mondal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H2 reaction

(2008) Bina Fu et al.   JOURNAL OF CHEMICAL PHYSICS

On the doublet states of the potassium trimer

(2008) Andreas W. Hauser et al.   JOURNAL OF CHEMICAL PHYSICS

Curl Condition for a Four-State Born−Oppenheimer System Employing the Mathieu Equation

(2008) Biplab Sarkar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards a higher-order description of Jahn–Teller coupling effects in molecular spectroscopy: The state of NO3

(2007) Shirin Faraji et al.   CHEMICAL PHYSICS