Research
Research
Research
Research
509+ open-access research outputs.
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, nec…
The extension of coherent $\omega$-$2\omega$ control schemes, recently implemented in free-electron lasers (FELs), to molecular systems offers new opportunities to control chemical dynamics on the ele…
Quantitative spectroscopic detection of dibromomethane, CH$_2$Br$_2$, for environmental monitoring, workplace safety, and exoplanetary studies is limited by the lack of accurate absorption cross-secti…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (…
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical spa…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by i…
In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviolet nonlinear-optical…
A peculiar electron correlation effect, leading to orbital rotation upon ionization, theoretically predicted long ago, was never experimentally characterized. The effect is expected to appear prominen…
A framework for reconstructing the one-electron spinors, $\Gamma_7$ and $\Gamma_8$, of \ch{Cr^3+} ions embedded in glasses from optical measurements has been developed. These spinors provide the bas…
Molecular polaritons, hybrid light-matter states formed from the strong coupling of molecular transitions and discrete photonic modes, are a compelling platform for optical control of chemical reactiv…
The nuclear electric quadrupole moment (NQM) of $^{87}$Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504 (2019)], indicating …
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs pr…
Signal amplification by reversible exchange (SABRE) is a nuclear spin hyperpolarization technique in which the transient interaction of parahydrogen (pH2) and a target substrate with an iridium comple…
The strategic incorporation of heteroatoms (N, O, and B) into organic dyes is a versatile and effective approach to enhance molecular properties. This approach is highly attractive for tailoring organ…
We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Th…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the numbe…
The mechanisms governing molecular photophysics under electronic strong coupling (ESC) remain elusive to date. Here, we use ultrafast pump-probe spectroscopy to study the nonradiative excited state re…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair Coupled Cluster Doubles (pCCD). This method enables both directional …
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5 (-…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their n…
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