Search Results - "Klobukowski, M."

A search for the physical basis of the genetic code by Moghadam, S. Arbabi, Klobukowski, M., Tuszynski, J.A.

“…DNA contains the genetic code, which provides complete information about the synthesis of proteins in every living cell. Each gene encodes for a corresponding…”
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Testing amino acid-codon affinity hypothesis using molecular docking by Moghadam, S. Arbabi, Preto, J., Klobukowski, M., Tuszynski, J.A.

“…Genetic code refers to a set of rules that assign trinucleotides called codons to amino acids in the process of protein synthesis. Investigating the genetic…”
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QM and QM/MD simulations of the Vinca alkaloids docked to tubulin by Kelly, Evan B., Tuszynski, Jack A., Klobukowski, M.

“…[Display omitted] ► For five clinically relevant Vinca alkaloids, vinblastine, vincristine, vindesine, vinorelbine, and vinflunine, projection of the potential…”
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Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A = O, S and X = Br, I) by Zeng, T., Jamshidi, Z., Mori, H., Miyoshi, E., Klobukowski, M.

“…We carried out computational studies of OPX3 and SPX3 (X = Br and I) molecules and their corresponding anions using density functional theory, Møller‐Plesset,…”
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Stable Bromonium and Iodonium Ions of the Hindered Olefins Adamantylideneadamantane and Bicyclo[3.3.1]nonylidenebicyclo[3.3.1]nonane. X-Ray Structure, Transfer of Positive Halogens to Acceptor Olefins, and ab Initio Studies by Brown, R. S, Nagorski, R. W, Bennet, A. J, McClung, R. E. D, Aarts, G. H. M, Klobukowski, M, McDonald, R, Santarsiero, B. D

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Anharmonic effects in the vibrational spectra of radon-containing small molecules by Fitzsimmons, A., Klobukowski, M.

“…[Display omitted] •Provides anharmonic vibrational spectra computed with perturbation theory and an effective core potentials basis set.•Includes computed…”
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Electrophilic Bromination of Ethylene and Ethylene-d 4. A Combined Experimental and Theoretical Study by Koerner, Terry, Brown, R. S, Gainsforth, J. L, Klobukowski, M

“…The deuterium kinetic isotope effect (dkie) for the electrophilic bromination of ethylene-h 4 and ethylene-d 4 in methanol and dichloroethane (DCE) at 25 °C…”
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Gas-Phase Structure of the Bromonium Ion of 2-Methylpropene by Klobukowski, M., Brown, R. S.

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Electrophilic Bromination of Specifically Deuterated Cyclohexenes:  A Combined Experimental and Theoretical Investigation by Slebocka-Tilk, H, Neverov, A, Motallebi, S, Brown, R. S, Donini, O, Gainsforth, J. L, Klobukowski, M

“…The electrophilic addition of Br2 to specifically deuterated cyclohexenes (1 − 5) was studied methanol (MeOH) by stopped-flow kinetics in order to determine a…”
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Transition metal–noble gas bonding: the next frontier by Lovallo, Christopher C, Klobukowski, Mariusz

“…Recently developed well-tempered model core potentials were reparameterized and used to study the interactions between the coinage metal monohalides and a…”
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An unprecedented rapid and direct bromine(1+) ion transfer from the bromonium ion of adamantylideneadamantane to acceptor olefins by Bennet, A. J, Brown, R. S, McClung, R. E. D, Klobukowski, M, Aarts, G. H. M, Santarsiero, B. D, Bellucci, Giuseppe, Bianchini, Roberto

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Computational studies of one-electron properties of lithium hydride in confinement by Lo, J.M.H., Klobukowski, M.

“…Dipole moments, dipole polarizabilities, and electric field gradients of the ground and the first 1Σ+ excited electronic state as well as the dissociative…”
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Electron affinities of heavier phosphoryl and thiophosphoryl halides APX 3 (A = O, S and X = Br, I) by Zeng, T., Jamshidi, Z., Mori, H., Miyoshi, E., Klobukowski, M.

“…We carried out computational studies of OPX 3 and SPX 3 (X = Br and I) molecules and their corresponding anions using density functional theory,…”
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Theoretical study of the tautomeric equilibrium of 4(1H)-pyridinone in solution by Sordo, J. A, Klobukowski, M, Fraga, Serafin

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Quantum chemistry of confined systems: structure and vibronic spectra of a confined hydrogen molecule by Bielińska-Wa̧ż, Dorota, Diercksen, Geerd H.F, Klobukowski, Mariusz

“…Structure and spectral properties of the hydrogen molecule confined in a spherically symmetric harmonic oscillator potential were studied using the…”
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Improved model core potentials for the second- and third-row transition metals by Lovallo, Christopher C., Klobukowski, Mariusz

“…New nonrelativistic and scalar‐relativistic pseudopotentials for the second‐ and third‐row transition metals have been developed. These improved Model Core…”
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Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals by Lovallo, Christopher C., Klobukowski, Mariusz

“…We have recently developed new nonrelativistic and scalar‐relativistic pseudopotentials for the first‐row transition metal and several main‐group elements…”
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Accurate ab initio alkaline earth–helium pair potentials by Lovallo, Christopher C., Klobukowski, Mariusz

“…The well-tempered model core potentials were used to study interactions between the alkaline earth atoms (Be–Ba) and helium. Pair potentials, calculated at the…”
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DFT studies of structures and enatiomerization mechanisms of bis-chelate complexes of Group 12 elements by Lo, John M.H., Klobukowski, Mariusz

“…The enantiomerization processes of bis-chelate complexes of Group 12 elements have been studied, using the model systems involving acetylacetonate and various…”
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New Zirconium Hydrocarbyl Bis(phosphoranimino) “Pincer” Carbene Complexes by Kamalesh Babu, Ruppa P., McDonald, Robert, Decker, Stephen A., Klobukowski, Mariusz, Cavell, Ronald G.

“…Reaction of the bis(iminodi(phenyl)phosphorano)methanes CH2(Ph2PNR)2 (R = Ad 1, SiMe3 2) with Zr(CH2Ph)4 in toluene under mild conditions gave novel…”
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