Department of Chemistry Faculty Publications
Recent Submissions
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The Effect of Switchable Additives on Colloidal Interactions Found in Oil Sands as Measured by Chemical Force Spectrometry
(NRC Research Press, 2016-01)After oil sands separations, settling of clays from aqueous tailings can be promoted by additives such as Ca2+ salts. However, if the liberated water is then recycled, these same additives in the water interfere with bitumen ... -
Computational study of the rovibrational spectrum of CO2–N2
(Royal Society of Chemistry, 2020-09-17)The CO2–N2 complex is formed from two key components of Earth's atmosphere, and as such, has received some attention from both experimental and theoretical studies. On the theory side, a potential energy surface (PES) based ... -
Using collocation to study the vibrational dynamics of molecules
(Elsevier, 2021-03-05)In this paper, I review collocation methods for solving the time-independent and the time-dependent Schroedinger equation. Unlike traditional variational methods, collocation methods do not require integrals and quadrature. ... -
A variational calculation of vibrational levels of vinyl radical
(AIP Publishing, 2020-05-29)We report the vibrational energy levels of vinyl radical (VR) that are computed with a Lanczos eigensolver and a contracted basis. Many of the levels of the two previous VR variational calculations differ significantly and ... -
A collocation-based multi-configuration time-dependent Hartree method using mode combination and improved relaxation
(AIP Publishing, 2020-04-30)Although very useful, the original multi-configuration time-dependent Hartree (MCTDH) method has two weaknesses: (1) its cost scales exponentially with the number of atoms in the system; (2) the standard MCTDH implementation ... -
Perspectives of Fast Magic‐Angle Spinning ⁸⁷Rb NMR of Organic Solids at High Magnetic Fields
(Wiley, 2020-09-06)We report solid‐state ⁸⁷Rb NMR spectra from two Rb‐ionophore complexes obtained with fast magic‐angle spinning (MAS) (up to 60 kHz) at 21.1 T. These Rb‐ionophore complexes containing macrocycles such as benzo‐15‐crown‐5 ... -
Regio‐ and Diastereoselective Rhodium‐Catalyzed Allylic Substitution with Unstabilized Benzyl Nucleophiles
(Wiley, 2020-08-24)We have developed a highly regio‐ and diastereoselective rhodium‐catalyzed allylic substitution of challenging alkyl‐substituted branched allylic carbonates with benzylzinc reagents, which are prepared from widely available ... -
N-Heterocyclic Carbene and Thiol Micropatterns Enable the Selective Deposition and Transfer of Copper Films
(Royal Society of Chemistty, 2019-12-24)Microcontact printed patterns of N-heterocyclic carbenes (NHCs) and thiols were prepared on gold substrates and utilized as templates for the creation of metallic Cu structures using electroplating. The presence of the NHC ... -
Developing A Toll-like Receptor Biosensor for Gram-Positive Bacterial Detection and its Storage Strategies
(Royal Society of Chemistty, 2020-07-27)The biorecognition ability of hybridized toll-like receptors (TLRs) 2 and 6 proteins on electrode surfaces has been studied. TLR biosensors have been designed to be non-specific to particular bacterial strains but rather ... -
Expedient Pd‐Catalyzed α‐Arylation towards Dibenzoxepinones. Pivotal Manske's Ketone for the Formal Synthesis of Cularine Alkaloids
(Wiley, 2020-04-03)The general synthesis of diversely substituted dibenzoxepinones by a combined Pd‐catalyzed α‐arylation and SNAr strategy is reported and applied to the synthesis of Manske's ketone, a key intermediate en route to the total ... -
Planar Chiral Organoboranes with Thermoresponsive Emission and Circularly Polarized Luminescence: Integration of Pillar[5]arenes with Boron Chemistry
(Wiley, 2020-03-27)Enantiopure molecules based on macrocyclic architecture are unique for applications in enantioselective host‐guest recognition, chiral sensing and asymmetric catalysis. Taking advantage of chiral transfer from the intrinsically ... -
Structural Dynamics and Stereoselectivity of Chiral Benzylideneamine N,C‐Chelate Borane Photo–Thermal Isomerization
(Wiley, 2020-01-03)New chiral N,C-chelate organoboron compounds based on benzylideneamines (bza) with the general formula of B(bza-R)Mes2 (R=H or Me; Mes=mesityl) are reported. A chiral substituent group R- or S-CH(CH3)Ph (Ph=phenyl) was ... -
Machine learning optimization of the collocation point set for solving the electronic Schrödinger equation
(2019)The rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points ... -
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 ...
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