Prof. S N Datta

Areas Of Expertise

• AB-INITIO
• AB-INITIO CI
• ABINITIO
• Absolute free energy of reduction
• Acettonitrile
• Anions
• Approximation
• Biomolecules
• Bipolar cell
• Bonds
• Boson
• Broken Symmetry Approch
• Broken-symmetry
• C4 green plants
• Cation
• CHelpG scheme
• Cluster-continuum model
• Computation
• Corrilation-energy
• Couplers
• Coupling-constants
• Current losses
• Dark reactions
• Density-functiona theory
• DFT calculations
• DFT-DPCM
• Diarylethe
• Dielectric polarizable continuum model
• Dimetheyl-sulfoxide
• DPCM
• Electro-dynamical perturbation theory
• Electronic-stucture
• Energy transport
• ESP charges
• Exact solutions
• Exchange interactions
• Exciton
• Exciton dynamics
• Fermion
• Glucose equivalent production rate
• Green plant
• Ground-state
• Hartree-Fock
• Imino-nitrooxide
• Intramolecular magnetic interaction
• Low-lying triplet
• Magnetic field
• Magnetic Molecules
• Magnetic-properties
• Magnetism in molecular crystals
• Mo calculations
• Model
• Molecular dynamics
• Multi-conformation continuum electrostatics
• Natural magnetic orbital
• Nitronyl nitroxide
• Nirophenyl Nitronyl nitrooxide
• Non-relativistic limit
• Oniom
• Organic radicals
• PCM
• Photosynthesis
• Physical chemistry
• Physicochemical properties
• PKa
• pK(a)
• PK(A) VALUES
• Poisson-Boltzmann
• Polyradicals
• Pressure effect
• Projected interaction
• QM/MM
• QM/MM/MC
• QM/MM/MC/MD
• Rate of equivalent production
• Reduction potential
• REGIME
• Relativistic
• Relativistic Hamiltonian
• Retarded interaction
• Spine States
• Spin-1/2
• Static continuum electrostatics
• Theoretical chemistry
• Transition-Metal-complexes
• Verdazyl Diradicals
• Water
• Water-saturated 1-octanol solution
• Wavefunctions
• Zeeman effect