Department of Chemistry Faculty Publications
Recent Submissions
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A Comparison of Methods for Determining the Time Step When Propagating with the Lanczos Algorithm
(2019)To use the short iterative Lanczos algorithm to solve the time-dependent Schroedinger equation, one must choose, for a given Lanczos space size, a time-step. We compare the derivation of the well-known Lubich and Hochbruck ... -
Intramolecular Borylation via Sequential B‐Mes Bond Cleavage for the Divergent Synthesis of B,N,B‐doped Benzo[4]helicenes
(2019)New symmetric and unsymmetric B,N,B‐doped benzo[4]helicenes 3 ‐ 6a/b have been achieved in good yields, using a three‐step process, starting from N(tolyl) 3 in a highly divergent manner (7 examples). A borinic acid ... -
A Pruned Collocation-Based Multiconfiguration Time-Dependent Hartree Approach Using a Smolyak Grid for Solving the Schrödinger Equation with a General Potential Energy Surface
(2019)Standard multiconfiguration time-dependent Hartree (MCTDH) calculations use a direct product basis and rely on the potential being a sum of products (SOPs). The size of the direct product MCTDH basis scales exponentially ... -
Using Collocation and a Hierarchical Basis to Solve the Vibrational Schrödinger Equation
(2019)We show that it is possible to compute vibrational energy levels of polyatomic molecules with a collocation method and a basis of products of one-dimensional harmonic oscillator functions pruned so that it does not include ... -
Using Quadrature and an Iterative Eigensolver to Compute Fine-Structure Ro-Vibrational Levels of Van der Waals Complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He
(2019)We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were ... -
Computational Study of the Ro-Vibrational Spectrum of CO–CO2
(2019)An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO–CO2 van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the ... -
Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+
(2019)In this paper, we present rovibrational energy levels of CH2D+ and CHD2+. They are computed with a large basis and the Lanczos algorithm. CH2D+ and CHD2+ are believed to play an important role in interstellar space, but ... -
Using Rectangular Collocation with Finite Difference Derivatives to Solve Electronic Schrödinger Equation
(2018)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 effective approach for solving the electronic ... -
Structural, Optical, Electrochemical and Photovoltaic Studies of Spider Web like Silver Indium Diselenide Quantum dots Synthesized by Ligand Mediated Colloidal Sol-gel Approach
(Elsevier, 2017-08-04)Silver indium diselenide quantum dots were successively synthesized by colloidal sol-gel method by chelating with organic ligand oleylamine (OLA). The particle size was studied by transmission electron microscopy (TEM) and ... -
Efficiency enhancement of ternary blend organic photovoltaic cells with molecular glasses as guest acceptors
(Organic Electronics, 2017-11-06)Previously reported glass-forming perylenediimide (PDI-glass) and diketopyrrolopyrrole (DPP-glass) acceptors were used as ternary components to modulate the morphology and electron transport properties of bulk heterojunctions ... -
Purification and Kinetic Characterization of the Essential Condensation Enzymes Involved in Prodiginine and Tambjamine Biosynthesis
(Wiley, 2019)Prodiginines and tambjamines are related families of bioactive alkaloid natural products with pharmaceutical potential. Both compound families result from a convergent biosynthetic pathway ending in the condensation of a ... -
Dearomatizing and Derivatizing a Mesityl Group on Boron by One‐Pot Photoisomerization and [4+2] Diels–Alder Addition
(Wiley, 2019)Boron compounds having a conjugated chelate backbone (N,C‐chelate or C,C‐chelate) and two mesityl substituents on boron have been found to undergo a facile one‐pot transformation/reaction with dienophiles, which leads to ... -
Boron: Its role in energy related research and applications
(Wiley, 2019)Boron’s unique position in the periodic table, i.e. at the apex of the line separating metals and nonmetals, makes it highly versatile in chemical reactions and applications. Contemporary demand for renewable and clean ... -
Transparent Omniphobic Coating with Glass-Like Wear Resistance and Polymer-Like Bendability
(Wiley, 2019-07-02)Transparent omniphobic or anti-smudge coatings with glass-like wear resistance and polymer-like bendability have many potential applications but there are no reports of such materials. We Report herein a molecular composite ... -
17O NMR studies of organic and biological molecules in aqueous solution and in the solid state
(Elsevier BV, 2019-10-01)This review describes the latest developments in the field of 17O NMR spectroscopy of organic and biological molecules both in aqueous solution and in the solid state. In the first part of the review, a general theoretical ... -
Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
(2017)We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol-8sf ab initio flexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ... -
Full-Dimensional Calculations of Rovibrational Levels of Five-Atom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
(2018)Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the ... -
Neural Networks vs Gaussian Process Regression for Representing Potential Energy Surfaces: a Comparative Study of Fit Quality and Vibrational Spectrum Accuracy
(2018)For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent ... -
Fac vs Mer Selection in Octahedral Complexes of the N‑Benzyl- Substituted Triazolylpyridine Diad with Labile Metal Ions (Zinc(II), Iron(II), and Nickel(II))
(American Chemical Society, 2018-02-08)Pseudo-octahedral complexes built on chelating ligands offer valuable isomeric properties such as the formation of fac vs mer isomers, and lambda vs delta enantiomers. This article discusses factors guiding the fac vs mer ... -
An Improved Route for the Synthesis of Guanine Quadruplex Ligand
(Thieme Stuttgart-New York, 2018-04-24)The recognition of non-canonical DNA and RNA architectures such as guanine quadruplexes by small molecule ligands has become a promising strategy for anticancer and antiviral applications in recent years, leading to an ...
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