publication venue for
- What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules.. 39:1158-1167. 2018
- Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: models of the iron-iron hydrogenase enzyme active site.. 27:1454-1462. 2006
- Practical conversion from torsion space to Cartesian space for in silico protein synthesis.. 26:1063-1068. 2005
- PM3-compatible zinc parameters optimized for metalloenzyme active sites.. 25:1677-1692. 2004
- Dynamic Charge Equilibration-Morse stretch force field: application to energetics of pure silica zeolites.. 23:1507-1514. 2002
- Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method. 21:1262-1273. 2000
- Basis sets for transition metals: Optimized outer p functions.. 17:1359-1370. 1996
- ANALYTICAL APPROACH TO VERY LARGE BENZENOID POLYMERS. 16:517-526. 1995
- CALCULATED STRUCTURES AND RELATIVE STABILITIES OF FUROXAN, SOME 1,2-DINITROSOETHYLENES AND OTHER ISOMERS. 13:177-182. 1992
- MANY-BODY CONJUGATED-CIRCUIT COMPUTATIONS. 12:1260-1264. 1991
- THE GRAPH ISOMORPHISM-PROBLEM. 12:1243-1251. 1991
- BASIS-SETS FOR GEOMETRY OPTIMIZATIONS OF 2ND-ROW TRANSITION-METAL INORGANIC AND ORGANOMETALLIC COMPLEXES. 12:923-933. 1991
- A method for modeling icosahedral virions: Rotational symmetry boundary conditions. 12:627-634. 1991
- INNATE DEGREE OF FREEDOM OF A GRAPH. 8:516-521. 1987
- TRANSFER-MATRIX METHOD FOR SUBGRAPH ENUMERATION - APPLICATIONS TO POLYPYRENE FUSENES. 7:443-456. 1986
- SYMMETRY PROPERTIES OF CHEMICAL GRAPHS .9. THE VALENCE TAUTOMERISM IN THE P7(3-) SKELETON. 7:35-54. 1986