Department of Chemistry Faculty Publications
Recent Submissions
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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 ... -
A New Collocation-Based Multi-Configuration Time-Dependent Hartree (MCTDH) Approach for Solving the Schrödinger Equation With a General Potential Energy Surface
(2018-01-08)We present a new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation required to compute (ro-)vibrational spectra, photodissociation cross sections, reaction ... -
Iterative Methods for Computing Vibrational Spectra
(2017-12-21)I review some computational methods for calculating vibrational spectra. They all use iterative eigensolvers to compute eigenvalues of a Hamiltonian matrix by evaluating matrix-vector products. A direct-product basis can ... -
Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum
(2018-03-01)A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s aug-cc-pVQZ ... -
Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules With More Than a Dozen Atoms: Uracil and Naphthalene
(2017-02-10)We use a direct product basis, basis vectors computed by evaluating matrix-vector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, respectively. A matrix ... -
Redundant Coordinates in Quantum Mechanics
(2018)We present a kinetic energy operator and inner product that can be used to solve the Schroedinger equation in redundant coordinates. The goal is to develop equations and a computational procedure that can be used with N ... -
Enantioselective Rhodium-Catalyzed Allylic Alkylation of β,γ-Unsaturated α-Amino Nitriles: Synthetic Homoenolate Equivalents
(2019-04-07)An enantioselective rhodium-catalyzed allylic alkylation of β,γ-unsaturated α-amino nitriles is described. This protocol provides a novel approach for the construction of β-stereogenic carbonyl derivatives via the catalytic ... -
Computing Vibration–Rotation-Tunnelling Levels of HOD Dimer
(2017)Using an accurate 6D water dimer potential energy surface, we compute vibration-rotation tunnelling levels of HOD dimer, by assuming that the two monomers are rigid. HOD dimer has two isomers, a D-bonded isomer and an ... -
Electric Field-Induced Nano-Scale Surface Patterning in Mexylaminotriazine-Functionalized Molecular Glass Derivatives
(American Chemical Society, 2016-05-17)Nanoscale surface patterns were observed in thin films of mexylaminotriazine-functionalized glasses containing polar groups upon the application of an electric field at temperatures over their glass transition temperatures ...
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