P. George

发表

The Dehydration Step in the Enzyme-Coenzyme-B12 Catalyzed Diol Dehydrase Reaction of 1,2-Dihydroxyethane Utilizing a Hydrogen-Bonded Carboxylic Acid Group as an Additional Cofactor: A Computational Study

P. Siegbahn, C. Bock, P. George, 1999 .

An AB initio study of intramolecular hydrogen-bonding interactions in four-, five- and six-membered ring systems

C. Bock, M. Trachtman, P. George, 1983 .

An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction H2O + CO2 → H2CO3

C. Bock, M. Trachtman, P. George, 1982 .

An ab initio investigation of the harmonic force fields and vibrational frequencies of ethylene and cis- and trans-1,2-difluoroethylene

C. Bock, M. Trachtman, P. George, 1979 .

Intramolecular interaction effects and the structure of N2OS and N2O2: An Ab initio study

C. Bock, M. Trachtman, P. George, 1983 .

An AB initio study of intramolecular hydrogen-bonding interactions in four-, five- and six-membered ring systems

C. Bock, M. Trachtman, P. George, 1983 .

A comparative ab initio study of the geometry and force field of thionformic acid with formic and thiolformic acids

C. Bock, P. George, A. Schmiedekamp, 1981 .

Ab initio calculation of distortion and bonding energy components of the cis-trans conversion energy for formic, thiolformic and thionformic acids

C. Bock, P. George, A. Schmiedekamp, 1981 .

A molecular orbital study of 2-,3- and 4-fluoropyridine

C. Bock, M. Trachtman, P. George, 1987 .

Hydrogen bonding in 2-fluorophenol, and rotation about the CO bond: A molecular orbital study

C. Bock, M. Trachtman, P. George, 1987 .

A molecular orbital study of pyridine and the rotation about the CC bond in 4-vinylpyridine

C. Bock, M. Trachtman, P. George, 1986 .

Hydrogen bonding in salicylaldehyde: A molecular orbital study

C. Bock, M. Trachtman, P. George, 1985 .

A Molecular orbital study of the rotation about the CC bond in styrene

C. Bock, M. Trachtman, P. George, 1985 .

Rotation about the CN bond in 2‐aza‐1,3‐butadiene and the NN bond in 2,3‐diaza‐1,3 butadiene: A molecular orbital study

C. Bock, M. Trachtman, P. George, 1984 .

A molecular orbital study of ethylene and the all-trans conjugated polyenes: C4H6, C6H8, C8H10 and C10H12

C. Bock, M. Trachtman, P. George, 1984 .

The Effect of Inner Orbital Splitting on the Thermodynamic Properties of Transition Metal Compounds and Coordination Complexes

D. McClure, P. George, D. Mcclure, 2007 .

Linear relationships between acidity and stability in mono- and hexahydrated metal ions: a computational study

J. Glusker, C. Bock, M. Trachtman, 2002 .

CREVICE STRUCTURES IN HEMOPROTEIN REACTIONS.

R. Lyster, P. George, 1958, Proceedings of the National Academy of Sciences of the United States of America.

Ferrihemoprotein Hydroxides: A Correlation Between Magnetic and Spectroscopic Properties

J. Griffith, P. George, J. Beetlestone, 1964 .

A comparison of the effect of strong oxidizing agents on horse-radish peroxidase, hemin and tetrasulfonated copper phthalocyanine.

P. George, 1953, Archives of biochemistry and biophysics.

A molecular orbit study of the barrier height in benzaldehyde, and the changes in geometry which accompany the rotation of the formyl group

C. Bock, G. H. Penner, P. George, 1987 .

An ab initio study of the relationship between the OH bond length and the harmonic and anharmonic stretching force constants for planar molecules containing COH, NOH, and OOH groups

C. Bock, M. Trachtman, P. George, 1982 .

An AB initio study of the geometry of the CC(H) group the fCC2 stretching force constant, and the fCC,inCC coupling constant in conjugated mono-substituted carbonyl compounds

C. Bock, M. Trachtman, P. George, 1982 .

An ab initio study of the influence of substituents and intramolecular hydrogen bonding on the carbonyl bond length, and the harmonic and anharmonic stretching force constants. I. Monosubstituted carbonyl compounds

C. Bock, M. Trachtman, P. George, 1981 .

A comparative ab initio study of the structures, dipole moments, force fields, and anharmonic frequencies of formamide and thioformamide

C. Bock, M. Trachtman, P. George, 1981 .

A comparison of selected force constants derived from ab initioSCF calculations on β‐hydroxyacrolein. Acrolein, performic acid, and formic acid

C. Bock, M. Trachtman, P. George, 1981 .

An ab initio study of the influence of substituents and intramolecular hydrogen bonding on the carbonyl bond length and stretching force constant. I. Monosubstituted carbonyl compounds

C. Bock, M. Trachtman, P. George, 1981 .

An ab initio study of some structural features and the rotational barriers in performic acid, formic acid and hydrogen peroxide

C. Bock, M. Trachtman, P. George, 1981 .

An AB initio study of the cis- and trans -conformers of 1,3-butadiene, acrolein and glyoxal: evidence for a stabilizing interaction in cis-acrolein

C. Bock, M. Trachtman, P. George, 1980 .

An ab initio study of the in-plane harmonic force fields and fundamental vibration frequencies of cis- and trans-1,3-butadiene

C. Bock, M. Trachtman, P. George, 1980 .

An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

C. Bock, M. Trachtman, P. George, 1980 .

An ab initio study of the structures and the harmonic and anharmonic stretching force constants of the cyanides HCN, LiCN, FCN, ClCN and isocyanides HNC, LiNC, FNC, ClNC

C. Bock, P. George, A. Schmiedekamp, 1980 .

An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis‐ and trans‐ thiolformic acid

C. Bock, M. Trachtman, P. George, 1980 .

An ab initio study of the geometries, anharmonic force fields and fundamental vibration frequencies of cis- and trans-formic acid

C. Bock, M. Trachtman, P. George, 1980 .

An ab innitio study of the structure, in-plane harmonic force field, and fundamental vibration frequencies of cis- and trans-acrolein

C. Bock, M. Trachtman, P. George, 1979 .

An ab initio study of the in-plane harmonic force field and frequencies of cis- and trans-glyoxal

C. Bock, M. Trachtman, P. George, 1979 .

An AB initio study of the dependence of molecular geometry on basis set: Part I. Ethylene

C. Bock, M. Trachtman, P. George, 1978 .

Empirical resonance energies for benzene and pyridine

C. Bock, M. Trachtman, P. George, 1985 .

A test of the AM1 model for calculating energies and structural properties of benzene, toluene, naphthalene, 1-methyl and 2-methylnaphthalene

C. Bock, P. George, 1989 .

Homodesmotic reaction energies show little or no aromatic stabilization in 1,6-methano[10]annulene

J. Glusker, C. Bock, P. George, 1991 .

A computational molecular orbital study of the oxide and oxepin valence tautomers of naphthalene

J. Glusker, C. Bock, P. George, 1991 .

A theoretical study of the structure of glyoxal

C. Bock, M. Trachtman, P. George, 1978 .

Correlation energy contributions to reaction heats

C. Bock, M. Trachtman, P. George, 1977 .

A theoretical study of the structure and spectrum of 1,3,5-hexatriene, Part II

C. Bock, M. Trachtman, P. George, 1977 .

An alternative approach to the problem of assessing stabilization energies in cyclic conjugated hydrocarbons

C. Bock, M. Trachtman, P. George, 1975 .

Comparison of various isodesmic and homodesmotic reaction heats with values derived from published ab initio molecular orbital calculations

C. Bock, M. Trachtman, P. George, 1977 .

Homodesmotic reactions for the assessment of stabilization energies in benzenoid and other conjugated cyclic hydrocarbons

C. Bock, M. Trachtman, P. George, 1976 .

An alternative approach to the problem of assessing destabilization energies (strain energies) in cyclic hydrocarbons

C. Bock, M. Trachtman, P. George, 1976 .

Contributions from inner and outer shell electron energies to reaction heats for C1, C2, and C3 hydrocarbons

C. Bock, M. Trachtman, P. George, 1979 .

The distortion of the ring in monosubstituted benzene derivatives: a molecular orbital study

C. Bock, M. Trachtman, P. George, 1985 .

Semiempirical and ab initio molecular orbital studies on the mechanism of the acid-catalyzed isomerization benzene oxide .fwdarw. phenol. 1. Structure of protonated benzene oxide

J. Glusker, C. Bock, P. George, 1990 .

The matching of structural elements in reactions for evaluating stabilization energies for benzene and monosilabenzene

C. Bock, M. Trachtman, P. George, 1987 .

Molecular orbital studies of methylation effects in aromatic hydrocarbons. 1. Ab initio calculations of the structure, electronic properties and energy of toluene, 1-methylnaphthalene, and 2-methylnaphthalene

J. Glusker, C. Bock, P. George, 1988 .

"Squiggle-H2O". An enquiry into the importance of solvation effects in phosphate ester and anhydride reactions.

M. Trachtman, P. George, C. Wu, 1970, Biochimica et biophysica acta.

Preliminary observations on isolated Paramecium hemoglobin.

P. George, J. Preer, M. Smith, 1962, Archives of biochemistry and biophysics.

Fission of the epoxide ring in 6,8-dioxabicyclo[5.1.0]octa-2,4-diene (epoxyoxepin) and in 8-oxabicyclo[5.1.0]octa-2,4-diene: an ab initio molecular orbital study

J. Glusker, C. Bock, P. George, 1996 .

Bond angles around tetrahedrally bonded carbon, and distortion of the tetrahedron in CH3-X structures

J. Glusker, C. Bock, P. George, 1995 .

An ab initio structural and vibrational analysis of gauche,trans,trans- and gauche,cis,trans-hexa-1,3,5-trienes

C. Bock, Y. Panchenko, P. George, 1992 .

Molecular structure of nitrobenzene in the planar and orthogonal conformations

C. Bock, M. Colapietro, G. Portalone, 1990 .

A theoretical study of the structure and spectrum of 1,3,5-hexatriene

C. Bock, M. Trachtman, P. George, 1977 .

Homodesmotic reactions for the assessment of stabilization energies in benzenoid and other conjugated cyclic hydrocarbons

C. Bock, M. Trachtman, P. George, 1976 .

An ab initio investigation of relationships between the bond lengths rCO, rCO and rOH, and the force constants fCO2, fCO, CO, fCO, OH and fCO, OH for planar conformers of various carboxylic acids

C. Bock, M. Trachtman, P. George, 1983 .

Metal-ATP binding. I. Thermodynamic data for adenosine-silver binding.

P. George, R. Phillip, 1968, Biochimica et biophysica acta.

Interactions of metal ions with water: ab initio molecular orbital studies of structure, vibrational frequencies, charge distributions, bonding enthalpies, and deprotonation enthalpies. 2. Monohydroxides.

J. Glusker, C. Bock, G. D. Markham, 2001, Inorganic chemistry.

Factors influencing the absorption spectrum of vertebrate hemoglobin in solution.

B. F. Cameron, P. George, 1969, Biochimica et biophysica acta.

THE INFLUENCE OF CHELATION IN DETERMINING THE REACTIVITY OF THE IRON IN HEMOPROTEINS, AND THE COBALT IN VITAMIN B12 DERIVATIVES *

P. George, S. Glauser, Dennis H. Irvine, 1960, Annals of the New York Academy of Sciences.

Comparative molecular orbital study of the singlet state of o-benzyne and molecules with similar structural elements

C. Bock, M. Trachtman, P. George, 1984 .

The nonplanarity of the ring and displacement of the substituent group in the orthogonal conformers of toluene, ethylbenzene, styrene and nitrosobenzene: A molecular orbital study

C. Bock, M. Trachtman, G. H. Penner, 1988 .

A molecular orbital study of the changes that accompany rotation of the HO group in phenol, and the barrier height

C. Bock, M. Trachtman, P. George, 1986 .

The effect of including polarization functions on the geometrical parameters calculated for benzene, fluorobenzene and cyanobenzene

C. Bock, M. Trachtman, P. George, 1985 .

An ab initio study of relationships between bond lengths and the harmonic and anharmonic cross-coupling constants involving the double bonds in hetero-atom substituted conjugated dienes

C. Bock, M. Trachtman, P. George, 1982 .

Interactions of Metal Ions with Water: Ab Initio Molecular Orbital Studies of Structure, Bonding Enthalpies, Vibrational Frequencies and Charge Distributions. 1. Monohydrates.

Philip George, Mendel Trachtman, Charles W. Bock, 1998, Inorganic chemistry.

A molecular orbital study comparing the effects of heteroatom substitution in trans-1,3-butadiene, all-trans-1,3,5-hexatriene, and benzene

C. Bock, M. Trachtman, P. George, 1990 .

The effect of including polarization functions on the geometrical parameters calculated for pyridine

C. Bock, M. Trachtman, P. George, 1986, Journal of computational chemistry.

Purification and characterization of a phosphatidylinositol transfer protein from human platelets.

G. M. Helmkamp, P. George, 1985, Biochimica et biophysica acta.

An ab initio study of the geometry and energy of the four planar conformers of glyoxylic acid and the glyoxylate ion

C. Bock, M. Trachtman, P. George, 1982 .

The use of 90°-1,3-butadiene as a reference structure for the evaluation of stabilization energies for benzene and other conjugated cyclic hydrocarbons

C. Bock, M. Trachtman, P. George, 1976 .

Attractive‐dominant and repulsive‐dominant hydrocarbon reactions

C. Bock, M. Trachtman, P. George, 1978 .

The Evaluation of Stabilization Energies (Empirical Resonance Energies) for Benzene, Porphine and [18] Annulene from Thermochemical Data, and from AB Initio Calculations

C. Bock, M. Trachtman, P. George, 1982 .

A molecular orbital study of the rotation about the C-C bond in 1,3-butadiene

C. Bock, M. Trachtman, P. George, 1984 .

π‐Orbital electron–energy contributions to chemical reaction heats, I. Reactions involving only linear molecules containing up to three first–row atoms

C. Bock, M. Trachtman, P. George, 1980 .

A molecular orbital study of nitrogen inversion in aniline with extensive geometry optimization

C. Bock, M. Trachtman, P. George, 1986 .

The Standard Free Energy Change Expressed as an " Isotherm Equation " and as a " Chemical Potential Equation

P. George, J. Harrison, 2022 .

An ab initio computational molecular orbital study of the conformers of muconaldehyde, and the possible role of 2-formyl-2H-pyran in bringing about the conversion of a (Z,Z)-muconaldehyde structure into an (E,Z)-muconaldehyde structure.

J. Glusker, C. Bock, A. Greenberg, 1994, Chemical research in toxicology.

Protonation of monosubstituted oxiranes: a computational molecular orbital study of oxonium ion versus carbonium ion formation

J. Glusker, C. Bock, P. George, 1992 .

Physicochemical properties of the hemoglobins from the common blood worm Glycera dibranchiata.

R. Forster, B. Seamonds, P. George, 1971, The Journal of biological chemistry.

An Ab initio study of the stability of the symmetrical and unsymmetrical difluoroethylenes relative to ethylene and monofluoroethylene

C. Bock, M. Trachtman, P. George, 1979 .

A reappraisal of the structure of the second stable conformer of buta-1,3-diene

C. Bock, M. Trachtman, P. George, 1979 .

AN AB INITIO STUDY OF THE PLANAR HYDROGEN MALEATE ION WITH FULL GEOMETRY OPTIMIZATION

C. Bock, M. Trachtman, P. George, 1983 .

A STO-3G study of the geometry and stability of the cross-conjugated polyenes, 3-methylene-1,4-pentadiene, 3,6-dimethylene-1,4-cyclohexadiene and trimethylenecyclopropane

C. Bock, M. Trachtman, P. George, 1979 .

An ab initio molecular orbital study comparing the bonding of the NH3 and the H2O in the monoammines and the monohydrates of main group and transition metal ions

J. Glusker, C. Bock, G. D. Markham, 2003 .

An ab initio investigation of the harmonic force fields and vibrational frequencies of ethylene and cis- and trans-1,2-difluoroethylene

C. Bock, M. Trachtman, P. George, 1979 .

A reassessment of some restricted Hartree–Fock limit molecular energies and an investigation of the applicability of Ermler and Kern's procedure for their estimation

C. Bock, M. Trachtman, P. George, 1981 .

Theoretical studies of the benzene oxide—oxepin valence tautomerism

J. Glusker, C. Bock, P. George, 1990 .