A5026733952- Advanced Chemical Physics Studies
- DNA and Nucleic Acid Chemistry
- Computational Drug Discovery Methods
- Crystallography and molecular interactions
- Molecular Spectroscopy and Structure
- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- Chemical Reaction Mechanisms
- Free Radicals and Antioxidants
- Fullerene Chemistry and Applications
- Various Chemistry Research Topics
- Metal complexes synthesis and properties
- Inorganic Fluorides and Related Compounds
- Molecular spectroscopy and chirality
- Nanoparticles: synthesis and applications
- Advanced biosensing and bioanalysis techniques
- Graphene research and applications
- Nonlinear Optical Materials Research
- Boron and Carbon Nanomaterials Research
- Molecular Junctions and Nanostructures
- Carbon Nanotubes in Composites
- Chemistry and Chemical Engineering
- Machine Learning in Materials Science
- Analytical Chemistry and Chromatography
- Energetic Materials and Combustion
Jackson State University
2016-2025
Medical University of Warsaw
2023-2024
Jacksonville State University
2024
Jackson College
2014-2021
Dartmouth Hospital
2017
Dartmouth College
2017
U.S. Army Engineer Research and Development Center
2006-2015
United States Army
2008-2014
Mario Negri Institute for Pharmacological Research
2014
Istituti di Ricovero e Cura a Carattere Scientifico
2014
Ab initio (MP2/6-31G*(0.25)) interaction energies were calculated for almost 240 geometries of 10 stacked nucleic acid−base pairs: A···A, C···C, G···G, U···U, A···C, G···A, A···U, G···C, C···U, and G···U; in some cases uracil was replaced by thymine. The most stable pair is the G···G dimer (−11.3 kcal/mol), least (−6.5 kcal/mol). H-bonded base pairs range from −25.8 kcal/mol (G···C) to −10.6 (T···T). stability originates electron correlation, while all are dominated HF energy. mutual...
Hydrogen bonding of DNA bases was investigated by reliable nonempirical ab initio calculations. Gradient optimization carried out on 30 base pairs using the Hartree−Fock (HF) approximation and 6-31G** basis set atomic orbitals. The optimizations were performed within Cs symmetry. However, harmonic vibrational analysis indicates that 13 studied are intrinsically nonplanar. Interaction energies then evaluated at planar optimized geometries with inclusion electron correlation energy...
The H2CO···(HF)n (n = 1, ..., 9) complexes were investigated using the MP2 method and following basis sets: 6-311++G(d,p), aug-cc-pVDZ aug-cc-pVTZ. It was found that cooperativity effect enhances significantly F−H···O hydrogen bond; in some of cases one can detect covalent nature bonding. To deepen interactions investigated, scheme decomposition interaction energy applied; for stronger H-bonds where coopearativity is more important, delocalization term increases. ratio to electrostatic...
Abstract A number of density functionals was utilized to predict gas‐phase adiabatic ionization potentials (IPs) for nitrogen‐rich heterocyclic compounds. Various solvation models were applied the calculation difference in free energies oxidized and reduced forms compounds acetonitrile (AN) correct reproduction their standard oxidation potentials. We developed generally applicable protocols that could successfully AN. This approach is supported by a MPW1K/6‐31+G(d) level theory which uses...
Atomic and molecular properties could be evaluated from the fundamental Schrodinger's equation therefore represent different modalities of same quantum phenomena. Here, we present AIMNet, a modular chemically inspired deep neural network potential. We used AIMNet with multitarget training to learn multiple state atom in system. The resulting model shows on several benchmark datasets state-of-the-art accuracy, comparable results orders magnitude more expensive DFT methods. It can...
The unique properties and structures of metal halide perovskite materials desired for a variety photocatalytic applications in water splitting, CO 2 reduction, pollutant degradation, organic synthesis.
The dihydrogen-bonded complexes of methane and its fluoro chloro derivatives with lithium hydride are analyzed using ab initio methods as well the Bader theory. All calculations were performed Pople's basis sets (6-311++G(d,p), 6-311++G(2df,2pd), 6-311++G(3df,3pd)) Dunning bases (aug-cc-pVDZ aug-cc-pVTZ) within MP2 method. results show that binding energy for increases increase number or substituents, up to ∼7 kcal/mol. In same order there is an electrostatic term, showing CF3H···HLi complex...
The energetic provisions for Löwdin's DNA mutational mechanism (Löwdin, P. O. Rev. Mod. Phys. 1963, 35, 724) of the formation substitution mutations were investigated guanine·cytosine Watson−Crick base pair. structures studied involve canonical pair (GC1), rare base-pair tautomers that are formed from GC1 by antiparallel simultaneous transfer two protons in hydrogen bonds, and ion-pair a single proton. geometries these complexes optimized ab initio Hartree−Fock (HF) calculations using 6-31G*...
The results of an ab initio post Hartree−Fock study the molecular structures, relative stabilities, and mechanisms intermolecular proton transfer in isolated, mono- dihydrated guanine complexes are reported. geometries local minima transition states were optimized without symmetry restrictions by gradient procedure at HF MP2 levels theory verified energy second derivative calculations. standard 6-31G(d) basis set was used. single point calculations have been performed...
Interaction of Watson−Crick adenine−thymine (AT) and guanine−cytosine (GC) base pairs with various metal (M) cations (Mg2+, ..., Hg2+) were studied by nonempirical ab initio methods inclusion correlation energy. Cations allowed to interact the N7 nitrogen adenine O6 atoms guanine. All described Christiansen's average relativistic effective potentials using DZ+P basis set, while 6-31G** set was used for elements pairs. Disruption as well in presence all is energetically more demanding than...
The results of a comprehensive study on the double-proton transfer in Adenine−Thymine (AT) and Guanine−Cytosine (GC) base pairs at room temperature gas phase with inclusion environmental effects are obtained. double-proton-transfer process has been investigated AT GC B3LYP/6-31G(d) MP2/6-31G(d) levels theory. It predicted that hydrogen-bonded bases possess nonplanar geometries due to sp3 hybridization nitrogen atoms because soft intermolecular vibrations molecular complexes. An analysis...