N. Vaval

发表

Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study.

S. Pal, S. Sasmal, M. K. Nayak, 2015, The Journal of chemical physics.

A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: theory, implementation, and examples.

S. Pal, A. Dutta, N. Vaval, 2015, The Journal of chemical physics.

Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation.

S. Pal, A. Dutta, Nayana Vaval, 2014, The journal of physical chemistry. A.

Electronic structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides.

S. Pal, M. K. Nayak, Kaushik Talukdar, 2020, The Journal of chemical physics.

On Some Aspects of Fock-Space Multi-Reference Coupled-Cluster Singles and Doubles Energies and Optical Properties

S. Pal, Prashant Manohar, Arijit Bag, 2010 .

Extended coupled-cluster approach for magnetizabilities of small molecules

S. Pal, Prashant Manohar, Nayana Vaval, 2004 .

Relativistic coupled-cluster study of BaF in search of CP violation

S. Pal, M. K. Nayak, Nayana Vaval, 2020, Journal of Physics B: Atomic, Molecular and Optical Physics.

Electron attachment to DNA and RNA nucleobases: An EOMCC investigation

S. Pal, Nayana Vaval, N. Vaval, 2014, 1409.7266.

Fock space multireference coupled cluster theory: Study of shape resonance

S. Bhattacharya, S. Pal, Nayana Vaval, 2013 .

Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method

S. Bhattacharya, S. Pal, N. Vaval, 2020, Molecular Physics.

Electronic transition dipole moment: A semi‐biorthogonal approach within valence universal coupled cluster framework

S. Pal, D. Bhattacharya, N. Vaval, 2014 .

Molecular property calculations for excited states using a multireference coupled-cluster approach

S. Pal, N. Vaval, 1999 .

Multireference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results

S. Pal, D. Ajitha, N. Vaval, 1999 .

Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies

S. Pal, D. Mukherjee, N. Vaval, 1998 .

Principle of maximum hardness: an accurate ab initio study

S. Pal, R. Roy, N. Vaval, 1993 .

Relativistic equation-of-motion coupled-cluster method for the electron attachment problem

S. Pal, S. Sasmal, M. K. Nayak, 2015, 1504.04162.

Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method

S. Pal, Prashant Manohar, N. Vaval, 2005 .

Ground state of naphthyl cation: singlet or triplet?

S. Pal, A. Dutta, Prashant Manohar, 2014, The Journal of chemical physics.

J an 2 01 6 Relativistic equation-of-motion coupled-cluster methodf r the electron attachment problem

Sourav, S. Sasmal, M. K. Nayak, 2018 .

First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach.

S. Pal, Prashant Manohar, Arijit Bag, 2009, The Journal of chemical physics.

Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO₂⁻ anion.

R. Bartlett, S. Pal, N. Vaval, 2014, The Journal of chemical physics.

Equation-of-motion coupled-cluster method for the study of shape resonance.

S. Pal, Nayana Vaval, N. Vaval, 2012, The Journal of chemical physics.

Density functional study on the structure and stability of positive iron rare-gas complexes, Fe+Xn (X=Ar, Xe; n=1–6)

R. Gdanitz, S. Bililign, Nayana Vaval, 2003 .

Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes

S. Pal, Nayana Vaval, N. Vaval, 2001 .

Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential.

S. Pal, S. Sasmal, M. K. Nayak, 2016, The Journal of chemical physics.

Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators.

L. Cederbaum, Nayana Vaval, N. Vaval, 2007, The Journal of chemical physics.

Negative Ion Resonance States: The Fock-Space Coupled-Cluster Way.

S. Pal, Y. Sajeev, Nayana Vaval, 2020, The journal of physical chemistry. A.

Coupled cluster methods for autoionisation resonances

Nayana Vaval, Sourav Pal, S. Pal, 2014 .

Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics

S. Pal, M. K. Nayak, Nayana Vaval, 2023, Theoretical Chemistry Accounts.

Role of electron correlation in the P,T -odd effects of CdH: A relativistic coupled-cluster investigation

S. Pal, M. K. Nayak, Nayana Vaval, 2020, Physical Review A.

Relativistic coupled-cluster investigation of parity (P) and time-reversal (T ) symmetry violations in HgF.

S. Pal, M. K. Nayak, Nayana Vaval, 2018, The Journal of chemical physics.

Electron–nucleus scalar–pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework

S. Pal, S. Sasmal, M. K. Nayak, 2017, 1706.09221.

Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework.

S. Pal, S. Sasmal, M. K. Nayak, 2015, The Journal of chemical physics.

Auger decay rates of core hole states using equation of motion coupled cluster method

S. Pal, Nayana Vaval, N. Vaval, 2017 .

Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method.

S. Pal, N. Vaval, A. Ghosh, 2015, The Journal of chemical physics.

Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study

S. Pal, Prashant Manohar, N. Vaval, 2013 .

Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation.

S. Pal, A. Dutta, N. Vaval, 2013, Journal of chemical theory and computation.

Interatomic Coulombic decay in Neon–Helium cluster: a complex absorbing potential based equation-of-motion coupled cluster investigation

S. Pal, N. Vaval, A. Ghosh, 2021 .

Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states.

S. Pal, S. Sasmal, M. K. Nayak, 2020, The Journal of chemical physics.

Geometry-dependent lifetime of Interatomic coulombic decay using equation-of-motion coupled cluster method.

Nayana Vaval, N. Vaval, A. Ghosh, 2014, The Journal of chemical physics.

Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra.

Achintya Kumar Dutta, Jitendra Gupta, Nayana Vaval, 2014, Journal of chemical theory and computation.

A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems

Nayana Vaval, Sourav Pal, Himadri Pathak, 2014, 1408.0681.

Interatomic Coulombic decay in (n = 2–3) clusters using CAP/EOM-CCSD method

S. Pal, Nayana Vaval, N. Vaval, 2014 .

CAP/EOM-CCSD method for the study of potential curves of resonant states.

Nayana Vaval, Sourav Pal, S. Pal, 2013, Physical chemistry chemical physics : PCCP.

A Lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory.

S. Pal, N. Vaval, Jitendra Gupta, 2013, The Journal of chemical physics.

Study of interatomic Coulombic decay of Ne(H2O)n (n = 1,3) clusters using equation-of-motion coupled-cluster method.

S. Pal, Nayana Vaval, N. Vaval, 2013, The Journal of chemical physics.

Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster Investigation.

Ravi Kumar, N. Vaval, A. Ghosh, 2022, Journal of chemical theory and computation.

Nuclear parity- and time-reversal-symmetry violation in the HgH201 molecule

S. Pal, M. K. Nayak, Nayana Vaval, 2019, Physical Review A.

Lower scaling approximation to EOM-CCSD: A critical assessment of the ionization problem

S. Pal, A. Dutta, N. Vaval, 2018 .

Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities

S. Pal, P. Calaminici, J. Vásquez-Pérez, 2015 .

EOMIP-CCSD(2)*: an efficient method for the calculation of ionization potentials.

Achintya Kumar Dutta, Nayana Vaval, Sourav Pal, 2015, Journal of chemical theory and computation.

Polarizability of few electron quantum dots: Extended coupled-cluster response approach

S. Pal, D. Kanhere, N. Vaval, 2013 .

Fock space multireference coupled cluster calculations based on an underlying bivariational self-consistent field on Auger and shape resonances.

S. Pal, M. Mishra, Y. Sajeev, 2004, The Journal of chemical physics.

NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation.

S. Pal, A. Dutta, N. Vaval, 2012, Journal of chemical theory and computation.

Multipole moments using extended coupled cluster method

Nayana Vaval, S. Joshi, N. Vaval, 2013 .

Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals#

S. Pal, Nayana Vaval, D. Bhattacharya, 2012, Journal of Chemical Sciences.

Effect of Triples to Dipole Moments in Fock-Space Multireference Coupled Cluster Method.

S. Pal, Nayana Vaval, N. Vaval, 2011, Journal of chemical theory and computation.

Relativistic coupled-cluster study of RaF as a candidate for the parity- and time-reversal-violating interaction

S. Pal, S. Sasmal, M. K. Nayak, 2016, 1602.08200.

Study of constant term for electron–molecule scattering: F2, H2CO and H2O target examples

S. Pal, Nayana Vaval, N. Vaval, 2001 .

Analytically continued Fock space multi-reference coupled-cluster theory: Application to the shape resonance

S. Pal, Y. Sajeev, Nayana Vaval, 2006 .

Resonance study: Effect of partial triples excitation using complex absorbing potential‐based Fock‐space multi‐reference coupled cluster

S. Pal, N. Vaval, I. Jana, 2021 .

Extended coupled cluster for Raman and infrared spectra of small molecules

S. Pal, A. Dutta, Nayana Vaval, 2012 .

Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: an efficient and novel approach.

S. Pal, Nayana Vaval, D. Bhattacharya, 2013, The Journal of chemical physics.