C. Bock

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A comparison of the structure and bonding in the donor–acceptor complexes H3N → BR(OH)2 and H3N → BRH(OH) (R = H; NH2, OH, and F): a computational investigation

Joseph D. Larkin, C. Bock, J. Larkin, 2018, Structural Chemistry.

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 investigation of the catalytic mechanism of S-adenosylmethionine synthetase by QM/MM calculations.

C. Bock, G. D. Markham, F. Takusagawa, 2009, Archives of biochemistry and biophysics.

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 .

Calculated values of the octanol–water partition coefficient and aqueous solubility for aminoazobenzene dyes and related structures

K. Bhat, C. Bock, A. Garg, 2002 .

Computational investigation of the oxidative deboronation of boroglycine, H2N-CH2-B(OH)2, Using H2O and H2O2.

B. Brooks, Joseph D. Larkin, C. Bock, 2009, The journal of physical chemistry. A.

Intramolecular hydrogen bonding and molecular geometry of 2-nitrophenol from a joint gas-phase electron diffraction and ab initio molecular orbital investigation

C. Bock, I. Hargittai, K. B. Borisenko, 1994 .

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 .

Lone Pair Functionality in Divalent Lead Compounds

J. Glusker, C. Bock, †. A. Jenny P. Glusker, 1998 .

DEPROTONATION OF WATER IN THE PRESENCE OF CARBOXYLATE AND MAGNESIUM IONS

Charles W. Bock, Jenny P. Glusker, J. Glusker, 1998 .

Soft Computing and Molecular Modeling in Chemical Design

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

Coordination of Water to Magnesium Cations

J. Glusker, C. Bock, Amy Kaufman, 1994 .

A theoretical study of intramolecular Diels-Alder and 1,3-dipolar cycloaddition stereoselectivity using ab initio methods, semiempirical methods, and a tandem quantum mechanic-molecular mechanic method

U. Singh, P. Kollman, K. Houk, 1992 .

The arrangement of first- and second-shell water molecules in trivalent aluminum complexes: results from density functional theory and structural crystallography.

J. Glusker, A. K. Katz, C. Bock, 2003, Inorganic chemistry.

The structure and CC vibrational frequencies of the all-trans polyenes C2nH2n+2(n = 2 − 15), C2nH2n(Me)2(n = 2 – 13), and C2nH2n(tert-Butyl)2(n = 2 – 5): Computational results

C. Bock, G. D. Maré, Niny Z Rao, 2017 .

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

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

Models for boronic acid receptors: a computational structural, bonding, and thermochemical investigation of the HB(OH)2∙H2O∙NH3 and HB(-O-CH2-CH2-O-)∙NH3∙H2O potential energy surfaces

Joseph D. Larkin, C. Bock, G. D. Markham, 2021, Structural Chemistry.

Mutagenicity of aminoazo dyes and their reductive-cleavage metabolites: a QSAR/QPAR investigation

L. Sztandera, K. Bhat, Seth A. Hayik, 2003 .

Energies of selected conformers/rotamers of the unsubstituted linear polyenes C 2 n H 2 n +2 : Results at the B3LYP/6-311++G( d,p ) ( n  = 2–14) and MP2(FC)/aug-cc-pVDZ ( n  = 2–7) computational levels

C. Bock, G. D. Maré, G. R. De Maré, 2018, Chemical Data Collections.

Structural and vibrational analyses of t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene

C. Bock, Y. Panchenko, G. D. Maré, 2013 .

Comment on the ab initio vibrational analysis of the rotational isomers of Acrolein

C. Bock, Y. Panchenko, A. V. Abramenkov, 2011 .

Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene

Joseph D. Larkin, C. Bock, Y. Panchenko, 2008 .

Transition states for molecular hydrogen elimination from substituted silanes

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

An ab initio calculation of the structure and scaled quantum mechanical harmonic force field of nitromethane

C. Bock, Y. Panchenko, Y. Pentin, 1987 .

A statistical study of ab initio π charges

C. Bock, N. A. Ogorodnikova, 1996 .

On the invariance of the aromaticity criterion based on the atomic relations

C. Bock, N. A. Ogorodnikova, 1995 .

Reversal of substituent influence in the odd positions and the charge change alternation

C. Bock, N. A. Ogorodnikova, 1995 .

Characterization of Rotational Isomerization Processes in Monorotor Molecules

A. Toro‐Labbé, J. Maruani, C. Bock, 1995 .

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 .

Crystal and molecular structure of the lithium p-nitrosophenolate dihydrate dimer: an example of a strong dependence of the π-electron cooperative substituent effect on the hydrogen-bonding network in the crystal lattice

C. Bock, T. M. Krygowski, P. Milart, 1994 .

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 .

A computational investigation of the nitrogen-boron interaction in o-(N,N-dialkylaminomethyl)arylboronate systems.

B. Brooks, T. James, J. Fossey, 2010, The journal of physical chemistry. A.

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

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

All-trans- and t,T,t,C,t,T,t-deca-1,3,5,7,9-Pentaenes: Ab Initio Structures, Vibrational Analyses, and Some Regularities in the Series of Related Molecules

R. Aroca, C. Bock, Y. Panchenko, 2000 .

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 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 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 .

A computational characterization of boron-oxygen multiple bonding in HN=CH-CH=CH-NH-BO.

B. Brooks, K. Bhat, T. James, 2008, The journal of physical chemistry. A.

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

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

A Facile Entry to Bicyclic Systems from L-Glutamic Acid

K. Bhat, C. Bock, Bryan A. Frieman, 2001 .

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 .

Hydration of Zinc Ions: A Comparison with Magnesium and Beryllium Ions

Charles W. Bock, Jenny P. Glusker, J. Glusker, 1995 .

Theoretical Determination of Molecular Structure and Conformation.

J. Gauss, D. Cremer, E. Kraka, 1986 .

Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic?

D. Cremer, C. Bock, T. Schmidt, 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 .

Intramolecular dative bonds involving boron with oxygen and nitrogen in boronic acids and esters : a computational study

K. Bhat, J. Lai, C. Bock, 2005 .

The effectiveness of a primary aliphatic amino group as an internal Lewis base on the formation of a boron–oxygen–carbon linkage: a computational study

Valerie A. Braz, K. Bhat, C. Bock, 2004 .

A computational study of the formation of 1,3,2-dioxaborolane from the reaction of dihydroxy borane with 1,2-ethanediol

K. Bhat, Seth A. Hayik, C. Bock, 2004 .

The Arrangement of First- and Second-shell Water Molecules Around Metal Ions: Effects of Charge and Size

J. Glusker, A. K. Katz, C. Bock, 2006 .

Mutagenicity of aromatic and heteroaromatic amines and related compounds : A QSAR investigation

Les M. Sztandera, Charles W. Bock, L. Sztandera, 2005 .

Mutagenicity of aminoazobenzene dyes and related structures: a QSAR/QPAR investigation

Charles W. Bock, Ashish Garg, K. Bhat, 2002 .

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

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

Calcium Ion Coordination: A Comparison with That of Beryllium, Magnesium, and Zinc

Charles W. Bock, Jenny P. Glusker, J. Glusker, 1996 .

Thermodynamics of boroxine formation from the aliphatic boronic acid monomers R-B(OH)2 (R = H, H3C, H2N, HO, and F): a computational investigation.

K. Bhat, Joseph D. Larkin, C. Bock, 2011, The journal of physical chemistry. A.

Heats of Formation for the Boronic Acids R-B(OH)2 and Boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) Calculated at the G2, G3, and G4 Levels of Theory.

Joseph D. Larkin, C. Bock, J. Larkin, 2012, Computational & theoretical chemistry.

A computational investigation of monosubstituted boroxines(RH2B3O3): structure and formation

Joseph D. Larkin, C. Bock, Niny Z. Rao, 2015, Structural Chemistry.

Monosubstituted Phenylboronic Acids, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation

Joseph D. Larkin, C. Bock, Niny Z. Rao, 2017, Structural Chemistry.

Effect of basic set quality and electron correlation on the scale factors of a harmonic force field

C. Bock, Y. Panchenko, V. I. Pupyshev, 1990 .

Structure and vibrational assignment of gouche-1,3-butadiene

C. Bock, Y. Panchenko, V. I. Pupyshev, 1985 .

Ab initio structures and vibrational analysis of two planar configurations of 1,3,5-hexatriene

C. Bock, Y. Panchenko, V. I. Pupyshev, 1986 .

A computational study of the formation of a boron–oxygen–carbon linkage. The reaction of monohydroxy borane with methanol

K. Bhat, Seth A. Hayik, C. Bock, 2003 .

Structure of the boronic acid dimer and the relative stabilities of its conformers.

B. Brooks, H. Schaefer, K. Bhat, 2006, The journal of physical chemistry. A.

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 .

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 .

Structure of 4-[4-(Dimethylamino)-Phenylazo] Benzeneboronic Acid and Its Cyclic Esters with D-Glucose: A Computational Study

K. Bhat, Seth A. Hayik, C. Bock, 2004 .

An ab Initio Molecular Orbital Study of Small Magnesium Dihalide Clusters

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

The Arrangement of First- and Second-Sphere Water Molecules in Divalent Magnesium Complexes: Results from Molecular Orbital and Density Functional Theory and from Structural Crystallography

Charles W. Bock, Jenny P. Glusker, J. Glusker, 2002 .

An AB initio structural investigation of 1,3-butadiene, isoprene and 2,3-dimethyl-1,3-butadiene rotamers

C. Bock, Y. Panchenko, 1989 .

The interaction of water with sulfonium ions and the effects of hydration on the energetics of methyl group transfer: An ab initio molecular orbital study of the hydration of (CH3)3S+ and (CH3)2S+CH2CO2−

C. Bock, G. D. Markham, 1996 .

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 .

Infrared spectral identification of the high-energy conformer of gauche,Trans,trans,Trans,gauche-octa-1,3,5,7-tetraene

Joseph D. Larkin, C. Bock, Y. Panchenko, 2011 .

Identification of the high-energy conformer of octa-1,3,5,7-tetraene detected in the one-photon excitation fluorescence spectrum

Joseph D. Larkin, C. Bock, Y. Panchenko, 2009 .

Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene)

F. Kühnemann, Joseph D. Larkin, C. Bock, 2008 .

VIBRATIONAL ANHARMONICITY AND SCALING THE QUANTUM MECHANICAL MOLECULAR FORCE FIELD

C. Bock, Y. Panchenko, V. I. Pupyshev, 2000 .

Inverse isotopic shifts in the vibrational spectra of the isotopomers of methanimine, H2C NH

C. Bock, Y. Panchenko, G. D. Maré, 1992 .

Octa-1,3,5,7-tetraene: Ab initio geometries and vibrational spectra of some stable structures

C. Bock, Y. Panchenko, 1992 .

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 .

All ab initio vibrational study of rotational isomerism in oxalyl fluoride, OCF-CFO, and acryloyl fluoride, OCF-CHCH2

C. Bock, Y. Panchenko, S. Krasnoshchiokov, 1990 .

Transferability of quantum mechanical force field scale factors between conjugated hydrocarbons

R. Mcdiarmid, C. Bock, Y. Panchenko, 1990 .

Ab initio vibrational analysis of trans- and gauche-2,3-dimethylbuta-1,3-diene

C. Bock, Y. Panchenko, 1990 .

An ab initio prediction of structures and vibrational frequencies of high-energy rotamers of glyoxal and acrolein

C. Bock, Y. Panchenko, S. Krasnoshchiokov, 1988 .

Ab initio vibrational analysis of three rotamers of 2‐propen‐1‐imine, H2CCHHCNH, and methanimine, H2CNH

C. Bock, Y. Panchenko, S. Krasnoshchiokov, 1988 .

Ab initio structures and vibrational analysis of the isoprene conformers

R. Aroca, C. Bock, Y. Panchenko, 1987 .

The butadiene-1,3 internal rotation potential function obtained from ab initio calculation and experimental data

C. Bock, Y. Panchenko, A. V. Abramenkov, 1986 .

Geometrical consequences of resonance-assisted intramolecular hydrogen-bond formation from Ab initio MO calculations on 2-nitroresorcinol

C. Bock, I. Hargittai, 1994 .

Molecular structure of nitrobenzene in the planar and orthogonal conformations

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

Harmonic force field: An approximate relationship between the exact nonrelativistic and the Hartree-Fock limit values of the force constants

Charles W. Bock, Vladimir I. Pupyshev, C. Bock, 1991 .

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

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

Molecular Geometry of Benzaldehyde and Salicylaldehyde: A Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Investigation

C. Bock, I. Hargittai, K. B. Borisenko, 1996 .

Copper‐Binding Motifs: Structural and Theoretical Aspects

Oshrit Navon, Charles W. Bock, Jenny P. Glusker, 2003 .

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

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

Energies and Geometries of Isographic Hydrogen-Bonded Networks. 1. The (8) Graph Set

Charles W. Bock, C. Bock, Liat Shimoni, 1996 .

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 .

The structure of nitrobenzene and the interpretation of the vibrational frequencies of the CNO2 moiety on the basis of ab initio calculations

C. Bock, V. A. Shlyapochnikov, L. Vilkov, 1994 .

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 .

Isomerization and unimolecular dissociation channels of the oxalic acid monomer

R. L. Redington, C. Bock, 1986 .

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.

Manganese as a Replacement for Magnesium and Zinc: Functional Comparison of the Divalent Ions

Charles W. Bock, Jenny P. Glusker, A. Markham, 1999 .

Discovery of novel types of inhibitors of S-adenosylmethionine synthesis by virtual screening.

C. Bock, G. D. Markham, F. Takusagawa, 2009, Journal of medicinal chemistry.

Double H-bridged and single H-bridged diboryl radicals

H. Niki, C. Bock, G. Mains, 1990 .

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 .

Effective potential function of internal rotation in the nonrigid approximation

C. Bock, Y. Panchenko, G. D. Maré, 1996 .

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.

Proton affinities of substituted methylamines

R. Taft, C. Bock, R. D. Topsom, 1989 .

Hydration of the carboxylate group: Anab initio molecular orbital study of acetate-water complexes

C. Bock, G. D. Markham, C. L. Bock, 1997 .

MO study of the monomer and adducts of dihydroxycarbene

R. L. Redington, C. Bock, B. Aboab, 1990 .

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.

A comparison of the structure and bonding in the aliphatic boronic R–B(OH)2 and borinic R–BH(OH) acids (R=H; NH2, OH, and F): a computational investigation

C. Bock, Niny Z. Rao, J. Larkin, 2016, Structural Chemistry.

Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations

C. Bock, I. Hargittai, L. Vilkov, 1992 .

Models for boronic acid receptors II: a computational structural, bonding, and thermochemical investigation of the RB(OH)2∙H2O∙NH3 and RB(−OCH2CH2O−)∙NH3∙H2O potential energy surfaces (R = H, methyl, phenyl, and ortho-methyl-phenyl)

C. Bock, G. D. Markham, H. Rostami, 2023, Structural Chemistry.

Conformational Analyses of Glycinal and Alaninal: A Computational Study

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

MO study of singlets, triplets, and tunneling in tropolone. 1. Geometries, tunneling, and vibrations in the ground electronic state

R. L. Redington, C. Bock, 1991 .

MO Study of Singlets, Triplets, and Tunneling in Tropolone. Part 1. Geometries, Tunneling, and Vibrations in the Ground Electronic State.

R. L. Redington, C. Bock, 1992 .

Geometrical consequences of intermolecular hydrogen bond formation in the formic acid and acetic acid dimers from ab initio MO calculations

C. Bock, I. Hargittai, K. B. Borisenko, 1995 .

Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

C. Bock, I. Hargittai, K. B. Borisenko, 1997 .

Microwave spectrum and ab initio calculations of ethylbenzene: potential energy surface of the ethyl group torsion

W. Caminati, C. Bock, B. Velino, 1991 .

Theoretical determination of molecular structure and conformation. 18. The formation of epoxides during the ozonolysis of alkenes

D. Cremer, C. Bock, 1986 .

An Expeditious Synthesis of Pyrrolo[3,4-d]pyrimidine-2,4-dione from Uracil

K. Bhat, C. Bock, M. N. Zimmerman, 2000 .

Rotational spectra and molecular structures of N-nitroso-derivatives of pyrrolidine, piperidine, and morpholine and their isoelectronic formyl analogues

Carl R. Sahi, C. Bock, R. Bohn, 1998 .

Formation of bis (chloromethyl) ether in the vapor phase: a computational investigation

K. Bhat, C. Bock, H. Hamann, 2002 .

METAL IONS IN BIOLOGICAL SYSTEMS

J. Glusker, A. K. Katz, C. Bock, 1999 .

A theoretical study of the silylboranes

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

An MP2/6-31G*/MP2/6-31G* vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O

C. Bock, Y. Panchenko, G. R. Maré, 1994 .

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

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

S-adenosylmethionine conformations in solution and in protein complexes: conformational influences of the sulfonium group.

Per-Ola Norrby, C. Bock, P. Norrby, 2002, Biochemistry.

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 .

Hydration Energies of Divalent Beryllium and Magnesium Ions: An ab Initio Molecular Orbital Study

J. Glusker, C. Bock, G. D. Markham, 1996 .

Isomerization and unimolecular dissociation channels of the glyoxylic acid monomer

R. L. Redington, C. Bock, 1988 .

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 .

The stereochemistry of the recognition of nitrogen-containing heterocycles by hydrogen bonding and by metal ions.

J P Glusker, P Murray-Rust, Peter Murray-Rust, 1993, Receptor.

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

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

Intramolecular sulfur-oxygen interactions: An ab initio molecular orbital and density functional theory investigation

C. Bock, G. D. Markham, 1997 .

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 .

Structures and Dissociation Energies of the Complexes CHmFn.cntdot..cntdot..cntdot.NH4+ (n + m = 4, n = 1-3): An ab Initio Molecular Orbital Study

J. Glusker, C. Bock, L. Shimoni, 1995 .

An ab initio examination of the harmonic frequencies of ethylene and its isotopomers

S. Chough, C. Bock, Y. Panchenko, 1992 .

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 .

Some properties of regular and canonical force fields

C. Bock, Y. Panchenko, V. I. Pupyshev, 1992 .

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

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

Ab initio calculations of the structure and harmonic force fields for the amine forms of dinitramine and methyldinitramine. Vibrational spectra and their interpretation using a scaling procedure

C. Bock, V. A. Shlyapochnikov, L. Vilkov, 1995 .

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 computational investigation of the geometrical structure and protodeboronation of boroglycine, H2N-CH2-B(OH)2.

B. Brooks, K. Bhat, J. Lai, 2007, The journal of physical chemistry. A.

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 .

Some aspects of scaling factor calculations for quantum-mechanical molecular force fields

C. Bock, Y. Panchenko, G. R. Maré, 2005 .

Two-Metal Binding Motifs in Protein Crystal Structures

J. Glusker, A. K. Katz, C. Bock, 2001 .

Comment on the assignments of some vibrational bands of oxalyl fluoride

C. Bock, Y. Panchenko, A. Abramenkov, 2011 .

Theoretical analysis of torsional potential functions: Part II. The rotational isomerization of glyoxal and related molecules

A. Toro‐Labbé, C. Bock, 1991 .

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 .

Theoretical structures for boron-silicon fluorohydrides

C. Bock, M. Trachtman, G. Mains, 1990 .

Theoretical structures for boron-silicon hydrides

C. Bock, M. Trachtman, G. Mains, 1989 .

Ab initio study of silyldiborane

P. Maker, H. Niki, C. Bock, 1986 .

Ab initio study of fluorinated silylboranes. 2

C. Bock, M. Trachtman, G. Mains, 1988 .

A theoretical study of difluorosilylborane

C. Bock, M. Trachtman, G. Mains, 1986 .

Theoretical studies of the benzene oxide—oxepin valence tautomerism

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