Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …

Fitting coupled potential energy surfaces is a critical step in simulating electronically
nonadiabatic chemical reactions and energy transfer processes. Analytic representation of …

Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization,
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …

The outcomes of nonadiabatic molecular dynamics (NA-MD) calculations are modulated by
the parameters entering the time-dependent Schrödinger equation (TD-SE). The adiabatic …

We report the first attempt to design small intra molecular singlet fission chromophores, with
the aid of quantum chemistry and explicitly simulating the time evolution of state populations …

We present an original multistate projective diabatization scheme based on Green's function
formalisms that allows the systematic map** of many-body ab initio calculations onto …

We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to
determine the adiabatic ground and excited electronic states and their potential energy …