Publications (63)
Ab initio Wannier-function-based many-body approach to Born charge of crystalline insulators
Priya Sony, Alok Shukla
A Pariser-Parr-Pople Model Based Study of Optoelectronic Properties of Phenacenes
Deepak Kumar Rai, Alok Shukla
First principles investigation of topological phase in XMR material TmSb under hydrostatic pressure
Payal Wadhwa, Shailesh Kumar, Alok Shukla +1
Theory of Electro-Optical Properties of Graphene Nanoribbons
Kondayya Gundra, Alok Shukla
Photophysics of charge-transfer excitons in thin films of Ï-conjugated polymers
Zhendong Wang, Sumit Mazumdar, Alok Shukla
A Fortran 90 Hartree-Fock program for one-dimensional periodic $Ï$-conjugated systems using Pariser-Parr-Pople model
Kondayya Gundra, Alok Shukla
Theory of excited state absorptions in phenylene-based $Ï$-conjugated polymers
Alok Shukla, Haranath Ghosh, S. Mazumdar
Ab initio Hartree-Fock computation of electronic static structure factor of crystalline insulators: benchmark results on LiF
Alok Shukla
Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
Ravindra Shinde, Alok Shukla
Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with Linear and Graphyne Substructures
Deepak Kumar Rai, Himanshu Chakraborty, Alok Shukla
Optical signatures of electric field driven magnetic phase transitions in graphene quantum dots
Tista Basak, Alok Shukla
Theory of Triplet Optical Absorption in Oligoacenes: From Naphthalene to Heptacene
Himanshu Chakraborty, Alok Shukla
Kinetically-balanced Gaussian Basis Set Approach to Relativistic Compton Profiles of Atoms
Prerit Jaiswal, Alok Shukla
A Wannier function based ab initio Hartree-Fock approach extended to polymers: applications to the LiH chain and trans-polyacetylene
Alok Shukla, Michael Dolg, Hermann Stoll
Optical absorption in boron clusters B$_{6}$ and B$_{6}^{+}$ : A first principles configuration interaction approach
Ravindra Shinde, Alok Shukla
Some Interesting Connections!
Alok Shukla
Theory of Singlet Fission in Polyenes, Acene Crystals and Covalently Linked Acene Dimers
Karan Aryanpour, Alok Shukla, Sumit Mazumdar
Theory of Linear Optical Absorption in B_12 Clusters: Role of the geometry
Sridhar Sahu, Alok Shukla
Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study
Priya Sony, Alok Shukla, Claudia Ambrosch-Draxl
First Principles Study of Structural and Optical Properties of B$_{12}$ Isomers
Pritam Bhattacharyya, Ihsan Boustani, Alok Shukla
Theory of Linear Optical Absorption in Diamond Shaped Graphene Quantum Dots
Tista Basak, Himanshu Chakraborty, Alok Shukla
A Wannier-function-based ab initio Hartree-Fock study of polyethylene
Alok Shukla, Michael Dolg, Hermann Stoll
Wavefunction-based correlated ab initio calculations on crystalline solids
Alok Shukla, Michael Dolg, Peter Fulde +1
Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li$_{2}$O and LiCl
Priya Sony, Alok Shukla
Electron correlation effects and two-photon absorption in diamond shaped graphene quantum dots
Tista Basak, Tushima Basak, Alok Shukla
Bose-Einstein Condensation in a Trap: the Case of a Dense Condensate
Klaus Ziegler, Alok Shukla
Effect of edge defects on band structure of zigzag graphene nanoribbons
Payal Wadhwa, Shailesh Kumar, T. J. Dhilip Kumar +2
A basis-set based Fortran program to solve the Gross-Pitaevskii Equation for dilute Bose gases in harmonic and anharmonic traps
Rakesh P. Tiwari, Alok Shukla
Designing emissive conjugated polymers with small optical gaps: a step towards organic polymeric infrared lasers
Alok Shukla, Sumit Mazumdar
A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
Martin Albrecht, Alok Shukla, Michael Dolg +2
Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study
Deepak Kumar Rai, Alok Shukla
From Half-metal to Semiconductor: Electron-correlation Effects in Zigzag SiC Nanoribbons From First Principles
Naresh Alaal, Vaideesh Loganathan, Nikhil Medhekar +1
Origin of multiple band gap values in single width nanoribbons
Deepika, Shailesh Kumar, Alok Shukla +1
Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons
Naresh Alaal, Nikhil Medhekar, Alok Shukla
Ab initio treatment of electron correlations in polymers: lithium hydride chain and beryllium hydride polymer
Ayjamal Abdurahman, Alok Shukla, Michael Dolg
Photoinduced absorption in disubstituted polyacetylenes: Comparison of theory with experiments
Priya Sony, Alok Shukla
Ab initio many-body calculations on infinite carbon and boron-nitrogen chains
Ayjamal Abdurahman, Alok Shukla, Michael Dolg
Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
Alok Shukla
Large-scale correlated study of excited state absorptions in naphthalene and anthracene
Priya Sony, Alok Shukla
Electron correlation induced transverse delocalization and longitudinal confinement in excited states of phenyl-substituted polyacetylenes
Haranath Ghosh, Alok Shukla, Sumit Mazumdar
Pariser-Parr-Pople Model based Investigation of Ground and Low-Lying Excited States of Long Acenes
Himanshu Chakraborty, Alok Shukla
Photoabsorption in Sodium Clusters: First Principles Configuration Interaction Calculations
Pradip Kumar Priya, Deepak Kumar Rai, Alok Shukla
Band Structure and Optical Absorption in Multilayer Armchair Graphene Nanoribbons: A Pariser-Parr-Pople Model Study
Kondayya Gundra, Alok Shukla
Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study
Sridhar Sahu, Alok Shukla
Edge Configurational Effect on Band Gaps in Graphene Nanoribbons
Deepika, T. J. Dhilip Kumar, Alok Shukla +1
Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
Sridhar Sahu, Alok Shukla
First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons
Naresh Alaal, Vaideesh Loganathan, Nikhil Medhekar +1
Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
Priya Sony, Alok Shukla
Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains
Alok Shukla
A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser-Parr-Pople model
Priya Sony, Alok Shukla
Essential optical states in $Ï$-conjugated polymer thin films
Zhendong Wang, Sumit Mazumdar, Alok Shukla
First principles electron-correlated calculations of optical absorption in magnesium clusters
Ravindra Shinde, Alok Shukla
Estimation of Domain Size in Nano Ferroelectrics from NMR T1 Measurements
Alok Shukla, Mrignayani Kotecha, Lakshman Pandey
Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
Alok Shukla, Michael Dolg, Peter Fulde +1
Band Gap tunability in One-dimensional system
Payal Wadhwa, Shailesh Kumar, T. J. Dhilip Kumar +2
Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters
Ravindra Shinde, Alok Shukla
Choice of the unit cell, selection rules, and optical matrix elements: a tight-binding study of graphene nanoribbons
Gundra Kondayya, Alok Shukla
Theory of two-photon absorption in poly(diphenyl) polyacetylenes
Alok Shukla
Theory of nonlinear optical properties of phenyl-substituted polyacetylenes
Alok Shukla
A large-scale correlated study of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian
Priay Sony, Alok Shukla
On the Nature of Optical Excitations in Hydrogenated Aluminium Cluster Al4H6: A Theoretical Study
Sridhar Sahu, Alok Shukla
Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chain-like boron clusters
Ayjamal Abdurahman, Alok Shukla, Gotthard Seifert
Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl
Alok Shukla, Michael Dolg, Peter Fulde +1