Research
Research
Research
Research
236+ open-access research outputs.
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…
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in …
Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid multiple ionization. Her…
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 …
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegene…
We present a theoretical investigation of ion-induced Coulomb explosion imaging (CEI) of pyridazine molecules driven by energetic C$^{5+}$ projectiles, using time-dependent density-functional theory (…
A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed …
Density and viscosity measurements have been performed for the systems 1-iodonaphthalene + heptane, or + decane, or + dodecane, or + tetradecane over the temperature range (288.15-308.15) K and atmosp…
Hydrogen-deuterium exchange (HDX) of protein backbone amides provides a powerful probe of conformational dynamics. However, when experiments are performed in H2O/D2O mixtures, quantitative interpretat…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Micr…
Herein, a self-assembled hierarchical structure of hematite ($\alpha$-$Fe_2O_3$) was synthesized via a one-pot hydrothermal method. Subsequently, the nanomaterial was doped to get $M_{x}Fe_{2-x}O_3$ (…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Exist…
In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through a treatment…
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with natura…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multire…
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration interaction (CI) simulati…
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes 1489 \emph{aug}-cc-p…
Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states remain…
Extracting molecular properties from a wave function can be done through the linear response (LR) formalism or, equivalently, the equation of motion (EOM) formalism. For a simple model system, He in a…
This work reports the efficient degradation and mineralization of benzophenone-4 (BP-4), a widely used UV filter associated with endocrine-disrupting effects, via the electro-Fenton process. Key opera…
Free open-access publishing with Google Scholar indexing.
Submission Guide →