C. Deakyne

发表

Theoretical Investigations of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab Initio and Effective Fragment Potential Methods

M. Gordon, Jie Song, C. Deakyne, 2004 .

Proton affinities of diacetylene, cyanoacetylene, and cyanogen

T. J. Buckley, C. Deakyne, R. Metz, 1987 .

Thermochemical considerations and bond enthalpy ratios involving triatomic 16-valence electron neutrals and ions and some isoelectronically related pentaatomics

C. Deakyne, J. F. Liebman, L. Norton, 2007 .

Isoelectronic Isogyric Reactions

C. Deakyne, J. F. Liebman, 2002 .

Molecular Capsules Based on Metal Complexes with Resorcin[4]arenes and Pyrogallol[4]arenes

J. Atwood, D. Fowler, C. Deakyne, 2012 .

Using potential energy surface scans to examine the bond dissociation energies of trans-ReOS2N2 and [ReOS3N]1− model complexes

S. Jurisson, C. Deakyne, D. Demoin, 2014 .

Knowledge of a Molecule: An Experimental and Theoretical Study of the Structure and Enthalpy of Formation of Tetrahydro-2H-1,3-oxazine-2-thione

C. Deakyne, R. Notario, J. F. Liebman, 2011 .

Quantum Chemical Insight into the Interactions and Thermodynamics Present in Choline Chloride Based Deep Eutectic Solvents.

G. Baker, D. V. Wagle, C. Deakyne, 2016, The journal of physical chemistry. B.

Metal Organic Nanocapsules as Two-Dimensional Network Building Blocks

John E. Adams, J. Atwood, H. Kumari, 2016 .

Conversion of Pregabalin to 4-Isobutylpyrrolidone-2.

John E. Adams, J. Atwood, H. Kumari, 2017, Journal of pharmaceutical sciences.

Monooxorhenium(V) complexes with 222-N2S2 MAMA ligands for bifunctional chelator agents: Syntheses and preliminary in vivo evaluation.

S. Jurisson, C. Deakyne, F. Gallazzi, 2016, Nuclear medicine and biology.

Solvent-Induced Manipulation of Supramolecular Organic Frameworks

J. Atwood, H. Kumari, C. Deakyne, 2015 .

Neutral reactions in the presence of alkali ions

C. Deakyne, A. Viggiano, J. Paulson, 1987 .

Photodissociation of CO−3⋅H2O: Observation of the O−⋅H2O+CO2 product channel

M. Bowers, C. Deakyne, C. Roehl, 1991 .

The relative Lewis acidities of BF3 and SO3: the enthalpies of complexation with the anionic bases F−, OH−, NH2−, CH3− and CF3−

C. Deakyne, J. F. Liebman, J. Liebman, 1991 .

Macrocyclic Coordination Chemistry of Resorcin[4]arenes and Pyrogallol[4]arenes

J. Atwood, H. Kumari, C. Deakyne, 2016 .

Magnetic differentiation of pyrogallol[4]arene tubular and capsular frameworks.

J. Atwood, H. Kumari, C. Dennis, 2013, Journal of the American Chemical Society.

Dimeric nanocapsule induces conformational change.

Nicholas P. Power, J. Atwood, C. Deakyne, 2010, Chemical communications.

Multicomponent cluster ions. I. The proton solvated by CH3CN/H2O

C. L. Campbell, C. Deakyne, M. Hughes, 1986 .

Additivity of Absolute Entropies

C. Deakyne, I. Černušák, H. Jenkins, 2004 .

The H2O2-NO2− and H2NO4− isomers of the nitrate anion-water complex

H. Schaefer, C. Deakyne, Yaoming Xie, 1991 .

The Carbon Lone Pair as Electron Donor. Ionic Hydrogen Bonds in Isocyanides

C. Deakyne, L. W. Sieck, M. Meot-ner, 1997 .

Methyl cation affinities of nitrogen atoms, oxygen atoms and carbon lone-pair donors

C. Deakyne, M. Meot-ner, 1990 .

Ion chemistry of cyanides and isocyanides. 1. The carbon lone pair as proton acceptor: proton affinities of isocyanides. Alkyl cation nitrogen, oxygen, and carbon lone pair donors

Z. Karpas, C. Deakyne, M. Meot-ner, 1986 .

Solution structures of nanoassemblies based on pyrogallol[4]arenes.

J. Atwood, H. Kumari, C. Deakyne, 2014, Accounts of chemical research.

Novel keto-enol tautomerism in 1,3,5-trihydroxybenzene systems.

J. Atwood, H. Kumari, Steven P. Kelley, 2020, Chemical communications.

Experimental and computational studies of trialkylaluminum and alkylaluminum chloride reactions with silica.

V. Gun'ko, C. Deakyne, J. Blitz, 2005, The journal of physical chemistry. B.

Filling of solvent shells about ions: Part 3. Isomeric clusters of (HCN)n(NH3)mH+

C. Deakyne, L. W. Sieck, M. Meot-ner, 1994 .

A comparative study of isoelectronic and isogyric reactions.: Part 2. Molecular orbital calculations of diatomic sulfides, oxides and halides

K. Brown, C. Deakyne, J. F. Liebman, 1992 .

Paradigms and paradoxes: why is the electron affinity of the azide radical, N3, so large?

C. Deakyne, T. Klapötke, J. F. Liebman, 2011 .

Solution-phase and magnetic approach towards understanding iron gall ink-like nanoassemblies.

J. Atwood, H. Kumari, C. Dennis, 2012, Angewandte Chemie.

The Energetics of Halogenated Ethylenes (Ethynes) and 1,3-Butadienes (Butadiynes): A Computational and Conceptual Study of Substituent Effects and “Dimerization”

C. Deakyne, N. Carbonaro, J. F. Liebman, 2009 .

Experimental and theoretical study of the energetics of trialkylsulfonium ions

C. Breneman, C. Deakyne, J. F. Liebman, 1999 .

Noble gas compounds and chemistry: a brief review of interrelations and interactions with fluorine-containing species

C. Deakyne, J. F. Liebman, J. Liebman, 2003 .

Supramolecule-Driven Host–Guest Co-Crystallization of Cyclic Polyphenols with Anti-Fibrotic Pharmaceutical Drug

H. Kumari, Steven P. Kelley, C. Deakyne, 2023, Crystal Growth & Design.

A Molecular Orbital Study of Atmospherically Important Species.

C. Deakyne, 1983 .

Controlling the self-assembly of metal-seamed organic nanocapsules.

J. Atwood, H. Kumari, S. Teat, 2012, Angewandte Chemie.

Nucleophilic additions to phosphine oxides. A model study of anionic trigonal bipyramidal intermediates

C. Deakyne, L. C. Allen, 1976 .

Multiligand zinc(II) hydroxide complexes: Zn(OH)2X2Y and Zn(OH)2X1,2Y2; X = H2O, CH3OH and Y = NH3, C5H5N

John E. Adams, C. Deakyne, T. Szabó, 2012 .

Metal exchange study of pyrogallol[4]arene based dimers

J. Atwood, H. Kumari, C. Deakyne, 2016 .

Metal Ion Transport Across Metal-organic Pyrogallol[4]arene-based Nanocapsules

J. Atwood, H. Kumari, C. Deakyne, 2013 .

Solution-phase structures of gallium-containing pyrogallol[4]arene scaffolds.

J. Atwood, H. Kumari, C. Deakyne, 2012, Angewandte Chemie.

18-Crown-6 templates offset-linked pyrogallol[4]arene dimers

J. Atwood, H. Kumari, L. Barbour, 2013 .

Computational Studies of Supramolecular Systems: Resorcinarenes and Pyrogallolarenes

J. E. Adams, C. Deakyne, 2017 .

Encapsulation of manganese and cobalt complexes within resorcin[4]arene dimers

J. Atwood, H. Kumari, C. Deakyne, 2014 .

Zinc-seamed pyrogallol[4]arene dimers as structural components in a two-dimensional MOF

J. Atwood, S. Teat, D. Fowler, 2014 .

Conformational preference and dynamics of pyrogallol[4]arene: stability, interconversion, and solvent influence*

John E. Adams, H. Kumari, C. Deakyne, 2018 .

Packing arrangements of copper-seamed C-alkylpyrogallol[4]arene nanocapsules with varying chain lengths

J. Atwood, H. Kumari, C. Deakyne, 2014 .

Exploring the magnetic behavior of nickel-coordinated pyrogallol[4]arene nanocapsules.

J. Atwood, H. Kumari, C. Dennis, 2012, ACS nano.

Cocrystals of gabapentin with C-alkylresorcin[4]arenes

J. Atwood, L. Erra, H. Kumari, 2013 .

Solution structure of zinc-seamed C-alkylpyrogallol[4]arene dimeric nanocapsules

John E. Adams, J. Atwood, H. Kumari, 2021, RSC advances.

Mononuclear and polynuclear 5-coordinate zinc(II) model complexes: a quantum chemical calibration study of their structure and energy

John E. Adams, C. Deakyne, T. Szabó, 2013, Structural Chemistry.

Solvent mediated self-assembly of organic nanostructures

J. Atwood, H. Kumari, D. Fowler, 2011 .

Solution superstructures: truncated cubeoctahedron structures of pyrogallol[4]arene nanoassemblies.

J. Atwood, H. Kumari, D. Fowler, 2014, Chemical communications.

Pyrogallol[4]arenes as frustrated organic solids.

John E. Adams, J. Atwood, L. Erra, 2013, Journal of the American Chemical Society.

Unconventional ionic hydrogen bonds. 1. CH.delta.+.cntdot..cntdot..cntdot.X. Complexes of quaternary ions with n- and .pi.-donors

C. Deakyne, M. Meot-ner, 1985 .

Unconventional ionic hydrogen bonds. 2. NH+.cntdot..cntdot..cntdot..pi.. Complexes of onium ions with olefins and benzene derivatives

C. Deakyne, M. Meot-ner, 1985 .

Proton affinity and gas-phase basicity of hydroxyquinol: A computational study

H. Kumari, C. Deakyne, E. Mcclure, 2014 .

Exploring the limits of encapsulation within hexameric pyrogallol[4]arene nano-capsules.

John E. Adams, J. Atwood, S. Dalgarno, 2009, Chemical communications.

Metal Ion Transport Across Metal‐organic Pyrogallol[4]arene‐based Nanocapsules

J. Atwood, H. Kumari, C. Deakyne, 2014 .

Pertechnetate-Induced Addition of Sulfide in Small Olefinic Acids: Formation of [TcO(dimercaptosuccinate)2]5- and [TcO(mercaptosuccinate)2]3- Analogues.

John E. Adams, S. Jurisson, C. Deakyne, 2017, Inorganic chemistry.

Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations.

S. Jurisson, C. Deakyne, D. Demoin, 2012, Computational & theoretical chemistry.

Gas-phase reactions of weak Broensted bases I-, PO3-, HSO4-, FSO3-, and CF3SO3- with strong Broensted acids H2SO4, FSO3H, and CF3SO3H. A quantitative intrinsic superacidity scale for the sulfonic acids XSO3H (X = HO, F, and CF3)

C. Deakyne, A. Viggiano, J. Paulson, 1992 .

The temperature dependence of absolute gas phase acidities 1 1 Dedicated to Bob Squires for his many

C. Deakyne, J. Bartmess, J. L. Pittman, 2000 .

Molecular dynamics of host-guest complexes of small gas molecules with calix[4]arenes.

John E. Adams, C. Deakyne, Jack R Cox, 2008, The journal of physical chemistry. A.

Synthesis, Characterization, and In Vitro Evaluation of New (99m)Tc/Re(V)-Cyclized Octreotide Analogues: An Experimental and Computational Approach.

Heather M. Hennkens, S. Jurisson, C. Deakyne, 2016, Inorganic chemistry.

Hydrogen bonding between the nitrate anion (conventional and peroxy forms) and the water molecule

H. Schaefer, C. Deakyne, Yaoming Xie, 1990 .

The structure and energetics of singlet, closed-shell [B, C, F, H2]: Simplicity resulting in diversity

C. Deakyne, J. F. Liebman, Haunani M. Thomas, 2006 .

Coupling of charge stabilization, torsion and bond alternation in light-induced reactions of visual pigments

A. Warshel, C. Deakyne, 1978 .

Experimental and theoretical study of the reaction of HO− with NO

J. Montgomery, C. Deakyne, T. Miller, 1993 .

Paradigms and paradoxes: analysis of the site of protonation of bifunctional organic compounds with the protonation energy/volume computation method

E. A. Vlasov, C. Deakyne, J. F. Liebman, 2008 .

Proton Affinities and Gas-Phase Basicities: Theoretical Methods and Structural Effects

C. Deakyne, 2003 .

The structure and energetics of triplet [B, C, F, H2]

C. Deakyne, J. F. Liebman, Haunani M. Thomas, 2009 .

Effects of hydration on reactions of O-(H2O)n (n = 0-2). 1. Temperature dependences of rate constants for reactions with oxygen, carbon dioxide, carbon monoxide, nitric oxide, sulfur dioxide, methane, nitrous oxide, and water

C. Deakyne, A. Viggiano, R. Morris, 1990 .

Filling of solvent shells about ions. II: Isomeric clusters of (H2O)n(NH3)H+

C. Deakyne, 1986 .

Effects of hydration on reactions of oxide hydrate [O-(H2O)n (n = 0-2)]. 2. Reactions with hydrogen and deuterium

C. Deakyne, A. Viggiano, R. Morris, 1991 .

The ArF+ cation: is it stable enough to be isolated in a salt?

G. Frenking, W. Koch, C. Deakyne, 1989 .

The structure and energetics of [B, C, F, H3]+: quantum chemistry shows multiple minima

C. Deakyne, J. F. Liebman, Le Li, 2003 .

Paradigms and Paradoxes: Energetics of Aqueous Oxyanions of Nonmetals and Metalloids

C. Deakyne, J. Toscano, J. Liebman, 2003 .

Unconventional Ionic Hydrogen Bonds. Part 2. NH+· · · π Complexes of Onium Ions with Olefins und Benzene Derivatives

C. Deakyne, M. Meot-ner, 1985 .

Quantum Chemical Evaluation of Deep Eutectic Solvents for the Extractive Desulfurization of Fuel

G. Baker, D. V. Wagle, C. Deakyne, 2018 .

Role of active-site residues in the catalytic mechanism of ribonuclease A

C. Deakyne, L. C. Allen, 1979 .

Regularities in the bond dissociation enthalpies of molecules of types AB and BAB: Energetics of 10‐ and 16‐valence electron ions of groups 13, 15, and 16

C. Deakyne, Wen-Rui Zheng, Danyu Xu, 2003 .

Regularities in the bond dissociation enthalpies of molecules of type AB and BAB: energetics of compounds of groups 14 and 16

C. Deakyne, Wen-Rui Zheng, Danyu Xu, 2002 .

Acetaldehyde hydrate and carbonic anhydrase: possible roles in the inhibition of brain aldehyde dehydrogenase.

R. Sheridan, C. Deakyne, L. C. Allen, 1980, Advances in experimental medicine and biology.

Experimental and theoretical study of the structures and enthalpies of formation of 3H-1,3-benzoxazole-2-thione, 3H-1,3-benzothiazole-2-thione, and their tautomers.

C. Deakyne, R. Notario, C. Foces-Foces, 2010, The journal of physical chemistry. A.

Silica surface modification reactions with aluminum and boron alkyls and (alkyl) chlorides: reactivities and surface nanostructures.

C. Deakyne, J. Blitz, Jeannine M. Christensen, 2008, Journal of nanoscience and nanotechnology.

Experimental and theoretical study of the structures and enthalpies of formation of the synthetic reagents 1,3-thiazolidine-2-thione and 1,3-oxazolidine-2-thione.

C. Deakyne, R. Notario, C. Foces-Foces, 2009, The journal of physical chemistry. A.

Pyrogallol[4]arenes as frustrated organic solids.

John E. Adams, J. Atwood, L. Erra, 2013, Journal of the American Chemical Society.

Ion Chemistry of Cyanides and Isocyanides. Part l. The Carbon Lone Pair as Proton Acceptor: Proton Affinities of Isocyanides.

Z. Karpas, C. Deakyne, M. Meot-ner, 1986 .