M. Trachtman

发表

Binding of the metal ions Cr+, Mn2+, and Fe3+ to the second-row hydrides BeH2, BH3, NH3, OH2, FH, and their associated anions BeH−, BH2−, NH2−, OH−, F−: a computational study

C. Bock, M. Trachtman, 2004 .

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 .

Soft Computing and Molecular Modeling in Chemical Design

L. Sztandera, C. Bock, M. Trachtman, 1999 .

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

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

Transition states for molecular hydrogen elimination from substituted silanes

C. Bock, M. Trachtman, G. Mains, 1991 .

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 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 .

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

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

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 geometry and energy of six planar conformers of β‐hydroxyacrolein

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 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 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 .

An ab initio molecular orbital study of the grignard reagents CH3MgCl and [CH3MgCl]2: The Schlenk equilibrium

J. Axten, C. Bock, M. Trachtman, 1994 .

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

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

THE BINDING OF WATER TO THE CARBOXYLATE GROUP IN R-CO2- (R = H, CH3, NH2, OH, AND F) : AN AB INITIO MOLECULAR ORBITAL STUDY

C. Bock, G. D. Markham, M. Trachtman, 1998 .

An ab Initio Molecular Orbital Study of Small Magnesium Dihalide Clusters

J. Axten, C. Bock, M. Trachtman, 1994 .

"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.

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 .

Ab initio molecular orbital study of the strengths of the gallium-carbon bonds in methylgallanes Ga(CH3)n, n = 1-3

C. Bock, M. Trachtman, 1994 .

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.

The photochemistry of phosphorus compounds. Part 11. Photolysis of dipotassium α-D-glucose 1-phosphate in aqueous solution under argon and oxygen

M. Halmann, M. Trachtman, 1977 .

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.

Conformational Analyses of Glycinal and Alaninal: A Computational Study

K. Bhat, C. Bock, M. Trachtman, 2001 .

A theoretical study of the silylboranes

C. Bock, M. Trachtman, G. Mains, 1985 .

Metabolites of monomethoxy-4-aminoazobenzene dyes: a computational study

K. Bhat, C. Bock, M. Trachtman, 2001 .

Gallane-arsine, H3Ga·AsH3: Prediction of a stable ga-as bonded species

C. Bock, M. Trachtman, K. Dobbs, 1990 .

An ab initio molecular orbital study of the trimethylgallium-arsine adduct: (CH3)3Ga:AsH3

C. Bock, M. Trachtman, 1993 .

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 .

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 .

Ab initio molecular orbital study of the gallium arsenide hydrides

C. Bock, M. Trachtman, K. Dobbs, 1991 .

Far-ultraviolet absorption spectra of D-glucose phosphates in aqueous solution

M. Halmann, M. Trachtman, 1971 .

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 .

Soft Computing in the Design of Nontoxic Chemicals

Les M. Sztandera, Ashish Garg, Mendel Trachtman, 2003, J. Chem. Inf. Comput. Sci..

N-hydroxy-monomethoxy-4-aminoazobenzenes: a computational study

K. Bhat, C. Bock, M. Trachtman, 2001 .

Monomethoxy-4-aminoazobenzenes: a computational study

L. Sztandera, K. Bhat, C. Bock, 2000 .