117 citations · 1.1k across the 40 of their papers we have counts for
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A Scheme for Ultrasensitive Detection of Molecules by Using Vibrational Spectroscopy in Combination with Signal Processing
Tay Yong Boon, Ian Tay Rongde, Loy Liang Yi +3
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a s…
Using rectangular collocation with finite difference derivatives to solve electronic Schrodinger equation
Sergei Manzhos, Tucker Carrington
We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effectiv…
Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide
Daniel Koch, Pavlo Golub, Sergei Manzhos
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader…
Comparison of three methods to compute optical absorption spectra of organic molecules and solids
Ang Siong Tuan, Amrita Pal, Sergei Manzhos
We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional t…
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
Pavlo Golub, Sergei Manzhos
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variabl…
Influence of the aggregate state on band structure and optical properties of C60 computed with different methods
Amrita Pal, Saeid Arabnejad, Koichi Yamashita +1
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initi…