| Year |
Citation |
Score |
| 2009 |
Sokalski WA, Roszak S, Lowrey AH, Hariharan PC, Koski WS, Kaufman JJ, Miller RS. Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calculations. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2 International Journal of Quantum Chemistry. 24: 375-391. DOI: 10.1002/Qua.560240842 |
0.52 |
|
| 2009 |
Kaufman JJ, Koski WS, Hariharan PC, Crawford J, Garmer DM, Chan-Lizardo L. Prediction of toxicology and pharmacology based on model toxicophores and pharmacophores using the new TOX-MATCH-PHARM-MATCH program International Journal of Quantum Chemistry. 24: 375-415. DOI: 10.1002/Qua.560240736 |
0.473 |
|
| 2009 |
Hariharan PC, Koski WS, Kaufman JJ, Miller RS, Lowrey AH. Ab Initio MODPOT/VRDDO/MERGE calculations on energetic compounds. II. Nitroexplosives: RDX and α-, β- and δ-HMX International Journal of Quantum Chemistry. 22: 363-375. DOI: 10.1002/Qua.560220837 |
0.557 |
|
| 2009 |
Lewchenko V, Hariharan PC, Koski WS, Kaufman JJ. Quantum chemical calculations for understanding and predicting toxicity. II. The phosphorylation step in the inhibition of ache by organophosphorus anticholinesterases International Journal of Quantum Chemistry. 22: 275-280. DOI: 10.1002/Qua.560220725 |
0.515 |
|
| 2009 |
Hariharan PC, Lewchenko V, Koski WS, Kaufman JJ. Quantum chemical calculations for understanding and predicting toxicity. I. Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps of organophosphorus anticholinesterases International Journal of Quantum Chemistry. 22: 259-274. DOI: 10.1002/Qua.560220724 |
0.545 |
|
| 2009 |
Kaufman JJ, Popkie HE, Preston HJT. Molecular calculations with the nonempirical ab initio modpot, vrddo, and modpot/vrddo procedures. VIII. charge delocalization in the anions of aromatic carboxylic acids and phenolic compounds International Journal of Quantum Chemistry. 14: 283-291. DOI: 10.1002/Qua.560140822 |
0.331 |
|
| 2009 |
Kaufman JJ. Theoretical approaches to pharmacology International Journal of Quantum Chemistry. 12: 375-412. DOI: 10.1002/Qua.560120737 |
0.339 |
|
| 2009 |
Popkie HE, Kaufman JJ. Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures: I. HF, F2, HCl, Cl2, formamide, pyrrole, pyridine, and nitrobenzene International Journal of Quantum Chemistry. 10: 47-57. DOI: 10.1002/Qua.560100805 |
0.357 |
|
| 2009 |
Popkie HE, Kaufman JJ. Test of charge-conserving integral approximations for a variable retention of diatomic differential overlap (vrddo) procedure for semi-Ab Initio molecular orbital calculations on large molecules International Journal of Quantum Chemistry. 9: 279-288. DOI: 10.1002/Qua.560090727 |
0.305 |
|
| 2009 |
Pipano A, Kaufman JJ. Ab Initio calculation of potential energy curves for the ion-molecule reaction O+ + N2 → NO+ + N International Journal of Quantum Chemistry. 5: 233-234. DOI: 10.1002/Qua.560050828 |
0.344 |
|
| 2009 |
Kaufman JJ, Harkins JJ, Koski WS. Theoretical treatment of hydrogen abstraction by hot tritium atoms International Journal of Quantum Chemistry. 1: 261-276. DOI: 10.1002/Qua.560010632 |
0.55 |
|
| 2001 |
Roszak S, Koski WS, Kaufman JJ, Balasubramanian K. Structures and electron attachment properties of halomethanes (CX(n)Y(m), X=H, F; Y=Cl, Br, I; n=0,4; m=4-n). Sar and Qsar in Environmental Research. 11: 383-96. PMID 11328711 DOI: 10.1080/10629360108035360 |
0.499 |
|
| 1997 |
Roszak S, Koski WS, Kaufman JJ, Balasubramanian K. Structure and energetics of CF3Cl-, CF3Br-, and CF3l- radical anions Journal of Chemical Physics. 106: 7709-7713. |
0.475 |
|
| 1996 |
Kaufman JJ, Koski WS, Roszak S, Balasubramanian K. Correlation between energetics and toxicities of single-carbon halides Chemical Physics. 204: 233-237. DOI: 10.1016/0301-0104(95)00424-6 |
0.527 |
|
| 1994 |
Roszak S, Kaufman JJ, Koski WS, Vijayakumar M, Balasubramanian K. Potential energy curves of ground and excited states of tetra halomethanes and the negative ions The Journal of Chemical Physics. 101: 2978-2985. |
0.501 |
|
| 1993 |
Roszak S, Balasubramanian K, Kaufman JJ, Koski WS. Multireference configuration interaction study of temporary anion states in haloforms Chemical Physics Letters. 215: 427-432. DOI: 10.1016/0009-2614(93)85698-N |
0.528 |
|
| 1992 |
Roszak S, Kaufman JJ, Koski WS, Barreto RD, Fehlner TP, Balasubramania K. Experimental and theoretical studies of photoelectron spectra of oxetane and some of its halogenated methyl derivatives Journal of Physical Chemistry. 96: 7226-7230. DOI: 10.1021/J100197A018 |
0.628 |
|
| 1991 |
Roszak S, Kaufman JJ. Ab initio multiple reference double‐excitation configuration‐interaction ground and excited state potential curves for nitromethane decomposition The Journal of Chemical Physics. 94: 6030-6035. DOI: 10.1063/1.460440 |
0.355 |
|
| 1990 |
Feng P, Balasubramanian K, Kaufman JJ, Koski WS. Energy transfer in collisions of I+ with Xe. Physical Review. A. 42: 6428-6435. PMID 9903941 DOI: 10.1103/Physreva.42.6428 |
0.541 |
|
| 1990 |
Roszak S, Hariharan PC, Kaufman JJ, Koski WS. MRD‐CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment Journal of Computational Chemistry. 11: 1076-1079. DOI: 10.1002/Jcc.540110910 |
0.537 |
|
| 1989 |
Chapman DA, Balasubramanian K, Lin SH, Kaufman JJ, Hariharan PC, Koski WS. Transition moments for energy transfers in Ar-Cl+ collisions. Physical Review. A. 39: 4428-4431. PMID 9901791 DOI: 10.1103/PhysRevA.39.4428 |
0.5 |
|
| 1989 |
Kaldor U, Roszak S, Hariharan PC, Kaufman JJ. Multireference coupled cluster and multireference configuration interaction studies of the potential surfaces for deprotonation of NH+4 The Journal of Chemical Physics. 90: 6395-6400. DOI: 10.1063/1.456305 |
0.348 |
|
| 1988 |
Balasubramanian K, Feng P, Kaufman JJ, Hariharan PC, Koski WS. Energy transfer in Ar-Cl+ collisions. Physical Review. A. 37: 3204-3210. PMID 9900063 DOI: 10.1103/Physreva.37.3204 |
0.5 |
|
| 1988 |
Koski WS, Kaufman JJ. Tox-match/pharm-match prediction of toxicological and pharmacological features by using optimal substructure coding and retrieval systems Analytica Chimica Acta. 210: 203-207. DOI: 10.1016/S0003-2670(00)83895-7 |
0.472 |
|
| 1986 |
Balasubramanian K, Kaufman JJ, Hariharan PC, Koski WS. Energy transfer in Br +-Kr collisions Chemical Physics Letters. 129: 165-171. DOI: 10.1016/0009-2614(86)80190-7 |
0.544 |
|
| 1985 |
Kaufman JJ, Hariharan PC, Koski WS, Balasubramanian K. Quantum chemical and other theoretical studies of carcinogens, their metabolic activation and attack on DNA constituents. Progress in Clinical and Biological Research. 172: 263-75. PMID 3991675 |
0.538 |
|
| 1984 |
Kaufman JJ, Koski WS, Hariharan PC, Garmer DM, Crawford J, Chan-Lizardo L, Sipos EP. Theoretical and quantum prediction of toxic effects. Drug Metabolism Reviews. 15: 527-56. PMID 6489160 DOI: 10.3109/03602538409029972 |
0.509 |
|
| 1983 |
Hariharan PC, Koski WS, Kaufman JJ, Miller RS. Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. III. Nitroexplosives: Polyaminopolynitrobenzenes (including DATB, TATB, and tetryl)† International Journal of Quantum Chemistry. 23: 1493-1504. DOI: 10.1002/Qua.560230431 |
0.561 |
|
| 1981 |
Kaufman JJ, Hariharan PC, Popkie HE, Petrongolo C. AB-INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS Annals of the New York Academy of Sciences. 367: 452-477. DOI: 10.1111/J.1749-6632.1981.Tb50584.X |
0.32 |
|
| 1981 |
Lowrey AH, Hariharan PC, Kaufman JJ. Molecular calculations with the nonempiricalab-initioMODPOT/VRDDO/MERGE procedures. XIV. 2,6-dimethyl-N-nitroso morpholine and its ?-OH isomers: Conformations and electrostatic molecular potential contour maps International Journal of Quantum Chemistry. 20: 149-160. DOI: 10.1002/Qua.560200713 |
0.326 |
|
| 1980 |
Sokalski WA, Hariharan PC, Popkie HE, Kaufman JJ, Petrongolo C. Molecular calculations with the nonempiricalab initioMODPOT,VRDDO, andMODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH?OC6H5]? molecular complex:Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps International Journal of Quantum Chemistry. 18: 173-184. DOI: 10.1002/Qua.560180124 |
0.355 |
|
| 1980 |
Balasubramanian K, Kaufman JJ, Koski WS, Balaban AT. Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions Journal of Computational Chemistry. 1: 149-157. DOI: 10.1002/Jcc.540010207 |
0.513 |
|
| 1979 |
Freese E, Levin BC, Pearce R, Sreevalsan T, Kaufman JJ, Koski WS, Semo NM. Correlation between the growth inhibitory effects, partition coefficients and teratogenic effects of lipophilic acids. Teratology. 20: 413-40. PMID 120615 DOI: 10.1002/Tera.1420200312 |
0.521 |
|
| 1979 |
Sondergaard NA, Sauers I, Jones AC, Kaufman JJ, Koski WS. Reactive scattering of B+ (3Pu) by molecular deuterium The Journal of Chemical Physics. 71: 2229-2234. DOI: 10.1063/1.438555 |
0.58 |
|
| 1977 |
Kaufman JJ, Koski WS, Bennon DW. Temperature and pH sensitivity of the partition coefficient as related to the blood-brain barrier to drugs. Experimental Eye Research. 25: 201-3. PMID 22448 DOI: 10.1016/S0014-4835(77)80018-3 |
0.513 |
|
| 1977 |
Jones CA, Sauers I, Kaufman JJ, Koski WS. Reaction of Cl+ with D2 Journal of Chemical Physics. 67: 3599-3607. DOI: 10.1063/1.435359 |
0.311 |
|
| 1977 |
Kaufman JJ, Koski WS, Peat D. A systems and control theoretic approach to dynamic neurotransmitter balance: Normal, abnormal, and “catastrophic” International Journal of Quantum Chemistry. 11: 485-503. DOI: 10.1002/Qua.560110311 |
0.468 |
|
| 1976 |
Popkie HE, Koski WS, Kaufman JJ. Ab-initio LCAO-MO-SCF calculations of morphine and nalorphine and measurement of their photoelectron spectra. Journal of the American Chemical Society. 98: 1342-5. PMID 1249366 DOI: 10.1021/Ja00422A009 |
0.556 |
|
| 1976 |
Benson DW, Kaufman JJ, Koski WS. Theoretic significance of pH dependence of narcotics and narcotic antagonists in clinical anesthesia. Anesthesia and Analgesia. 55: 253-6. PMID 3994 DOI: 10.1213/00000539-197603000-00027 |
0.528 |
|
| 1976 |
Jones CA, Wendell KL, Kaufman JJ, Koski WS. Reaction of C+(4P) with molecular hydrogen The Journal of Chemical Physics. 65: 2345-2352. DOI: 10.1063/1.433347 |
0.592 |
|
| 1976 |
Wendell K, Jones CA, Kaufman JJ, Koski WS. Erratum: ’’Dynamics of the reaction of F+ with D2’’ The Journal of Chemical Physics. 64: 913-913. DOI: 10.1063/1.432734 |
0.509 |
|
| 1976 |
Kaufman JJ, Kerman E. Quantum chemical calculations on thioridazine International Journal of Quantum Chemistry. 10: 559-567. DOI: 10.1002/Qua.560100402 |
0.341 |
|
| 1975 |
Kaufman JJ, Semo NM, Koski WS. Microelectrometric titration measurement of the pKa's and partition and drug distribution coefficients of narcotics and narcotic antagonists and their pH and temperature dependence. Journal of Medicinal Chemistry. 18: 647-55. PMID 239235 DOI: 10.1002/Chin.197540085 |
0.529 |
|
| 1975 |
Kaufman JJ, Koski WS, Peat K. A systems and control theory approach to dynamic neurotransmitter balance in narcotic addiction and narcotic antagonism. Life Sciences. 17: 83-4. PMID 238091 DOI: 10.1016/0024-3205(75)90241-6 |
0.52 |
|
| 1975 |
Wendell K, Jones CA, Kaufman JJ, Koski WS. Dynamics of the reaction of F+ with D2 The Journal of Chemical Physics. 63: 750-756. DOI: 10.1063/1.431354 |
0.564 |
|
| 1975 |
Preston HJT, Kaufman JJ, Koski WS. MS‐Xα calculations of polyhedral boron compounds International Journal of Quantum Chemistry. 9: 137-145. DOI: 10.1002/Qua.560090820 |
0.548 |
|
| 1975 |
Kaufman JJ, Koski WS. Physicochemical, quantum chemical, and other theoretical studies of the mechanism of action of cns agents: Anesthetics, narcotics and narcotic antagonists, and psychotropic drugs International Journal of Quantum Chemistry. 9: 35-57. DOI: 10.1002/Qua.560090705 |
0.58 |
|
| 1974 |
Kaufman JJ, Kerman E, Koski WS. Quantum chemical, other theoretical and physicochemical studies on narcotics and narcotic antagonists to understand their mechanism of action International Journal of Quantum Chemistry. 8: 289-313. DOI: 10.1002/qua.560080732 |
0.545 |
|
| 1974 |
KAUFMAN JJ, KOSKI WS. ChemInform Abstract: COMPUTERS KEY TO REACTION MECHANISMS Chemischer Informationsdienst. 5: no-no. DOI: 10.1002/chin.197429123 |
0.476 |
|
| 1973 |
Koski WS, Kaufman JJ, Wilson KM. Physicochemical aspects of the action of general anaesthetics. Nature. 242: 65-6. PMID 4694294 DOI: 10.1038/242065a0 |
0.441 |
|
| 1973 |
Kaufman JJ. LCAO-MO-SCF calculations using Gaussian basis functions. X. AlLi-SCF results and implications for choosing configurations for configuration interaction calculations Journal of Chemical Physics. 58: 1680-1688. DOI: 10.1063/1.1679413 |
0.378 |
|
| 1973 |
Kaufman JJ. LCAO-MO-SCF calculations using Gaussian basis functions. XI. BeNe and BeAr. Desirable criteria for atomic contraction coefficients for molecular formation and valence-shell correlation The Journal of Chemical Physics. 4891-4898. DOI: 10.1063/1.1679072 |
0.328 |
|
| 1972 |
Pipano A, Kaufman JJ. Ab InitioCalculation of Potential Energy Curves for the Ion Molecule Reaction O++N2 → NO+ + N The Journal of Chemical Physics. 56: 5258-5264. DOI: 10.1063/1.1677029 |
0.312 |
|
| 1970 |
Kaufman JJ, Sachs LM. LCAO–MO–SCF Calculations Using Gaussian Basis Functions. VIII BeH− The Journal of Chemical Physics. 53: 446-448. DOI: 10.1063/1.1673802 |
0.302 |
|
| 1970 |
Kaufman JJ. LCAO–MO–SCF Calculations Using Gaussian Basis Functions. IX. Possible Rare Gas Adducts with Beryllium Species, HeBeH2 and BeHe The Journal of Chemical Physics. 52: 3534. DOI: 10.1063/1.1673519 |
0.343 |
|
| 1970 |
Sachs LM, Geller M, Kaufman JJ. LCAO–MO–SCF Calculations Using Gaussian Basis Functions. V. BH2− Journal of Chemical Physics. 52: 974-977. DOI: 10.1063/1.1673086 |
0.342 |
|
| 1970 |
Kaufman JJ, Sachs LM. LCAO–MO–SCF Calculations Using Gaussian Basis Functions. VII. BLi The Journal of Chemical Physics. 52: 645-648. DOI: 10.1063/1.1673036 |
0.355 |
|
| 1970 |
Kaufman JJ, Sachs LM. LCAO–MO–SCF Calculations Using Gaussian Basis Functions. VI. LiBeLi The Journal of Chemical Physics. 52: 638-644. DOI: 10.1063/1.1673035 |
0.318 |
|
| 1970 |
Kaufman JJ, Kerman E, Koski WS. Implications of photoelectron spectroscopic measurements for compounds which produce no parent ion: Contribution to the session on photoelectron spectroscopy International Journal of Quantum Chemistry. 5: 391-394. DOI: 10.1002/Qua.560050742 |
0.464 |
|
| 1969 |
Sachs LM, Geller M, Kaufman JJ. LCAO–MO–SCF Calculations Using Gaussian Basis Functions. III. Determination of Geometry by SCF Calculations, CF2 The Journal of Chemical Physics. 51: 2771-2778. DOI: 10.1063/1.1672412 |
0.331 |
|
| 1969 |
Kaufman JJ, Koski WS. Theoretical justification of the apparently anomalous low-energy behavior of some ion-molecule reactions The Journal of Chemical Physics. 50: 1942-1945. DOI: 10.1063/1.1671311 |
0.564 |
|
| 1969 |
Kaufman JJ, Harkins JJ, Koski WS. Quantum-chemical treatment of the reaction of hot carbon atoms with O 2 The Journal of Chemical Physics. 50: 590-599. DOI: 10.1063/1.1671128 |
0.554 |
|
| 1965 |
Chalvet O, Daudel R, Kaufman JJ. LCAO-MO calculations on boron compounds. I. LCAO-MO-SCF calculations on borazines Journal of the American Chemical Society. 87: 399-404. DOI: 10.1021/Ja01081A001 |
0.325 |
|
| 1963 |
Kaufman JJ. The Effect of Substitution on the Ionization Potentials of Free Radicals and Molecules. II. Theoretical Interpretation of δK Values for Alkyl Radicals and Amines Journal of the American Chemical Society. 85: 1576-1580. DOI: 10.1021/Ja00894A007 |
0.307 |
|
| 1963 |
Kaufman JJ, Koski WS, Anacreon R. The infrared spectra of some B11 labeled diboranes Journal of Molecular Spectroscopy. 11: 1-10. DOI: 10.1016/0022-2852(63)90002-X |
0.468 |
|
| 1962 |
Kaufman JJ. The Effect of Substitution on the Ionization Potentials of Free Radicals and Molecules. III. Estimation of the Ionization Potentials of Cycloalkyl Radicals and Cyclic Amines by δK Values Journal of the American Chemical Society. 84: 4393-4394. DOI: 10.1021/Ja00882A005 |
0.301 |
|
| 1962 |
Kaufman JJ, Koski WS, Kuhns LJ, Law RW. Appearance and Ionization Potentials of Selected Fragments from Decaborane, B1110H141 Journal of the American Chemical Society. 84: 4198-4205. DOI: 10.1021/Ja00881A002 |
0.338 |
|
| 1960 |
Kaufman JJ, Koski WS. The Effect of Substitution on the Ionization Potentials of Free Radicals and Molecules. I. A New Set of Constants, the δK Values1 Journal of the American Chemical Society. 82: 3262-3268. DOI: 10.1021/Ja01498A008 |
0.305 |
|
| 1958 |
Koski WS, Kaufman JJ, Pachucki CF, Shipko FJ. A mass spectrometric appearance potential study of isotopically labeled diboranes Journal of the American Chemical Society. 80: 3202-3207. DOI: 10.1021/Ja01546A009 |
0.52 |
|
| 1957 |
Koski WS, Kaufman JJ, Lauterbur PC. Nuclear magnetic resonance study of the B2D6-B5H9 exchange reaction Journal of the American Chemical Society. 79: 2382-2385. DOI: 10.1021/Ja01567A011 |
0.508 |
|
| 1957 |
Kaufman JJ, Todd JE, Koski WS. Application of Gas Phase Chromatography to Boron Hydrides Analytical Chemistry. 29: 1032-1035. DOI: 10.1021/ac60127a011 |
0.428 |
|
| 1956 |
Kaufman JJ, Koski WS. Infrared study of the B2D6-B5H9 Exchange reaction The Journal of Chemical Physics. 24: 403-405. |
0.487 |
|
| 1956 |
Koski WS, Kaufman JJ, Friedman L, Irsa AP. Mass spectrometric study of the B2D6-B 5H9 exchange reaction The Journal of Chemical Physics. 24: 221-225. |
0.478 |
|
| 1954 |
Koski WS, Maybury PC, Kaufman JJ. Isotopic analysis of some gaseous boron hydrides by thermal conductivity Analytical Chemistry. 26: 1992-1994. |
0.435 |
|
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