Igor A. Topol - researchr alias

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Viewing Publication 1 - 4 from 4

2003

Flexible effective fragment QM/MM method: Validation through the challenging testsA. V. Nemukhin, B. L. Grigorenko, Igor A. Topol, Stanley K. Burt. jcc, 24(12):1410-1420, 2003. [doi]

Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theoryAndrás Perczel, Ödön Farkas, Imre Jákli, Igor A. Topol, Imre G. Csizmadia. jcc, 24(9):1026-1042, 2003. [doi]

1997

Building molecular charge distributions from fragments: Application to HIV-1 protease inhibitorsL. Young, Igor A. Topol, A. A. Rashin, Stanley K. Burt. jcc, 18(4):522-532, 1997. [doi]

1994

Triazene Proton Affinities: A Comparison between Density Functional, Hartree-Fock, and Post-Hartree-Fock MethodsAnn M. Schmiedekamp, Igor A. Topol, Stanley K. Burt, Holy Razafinjanahary, Henry Chemette, Timothy Pfalzgraff, Christopher J. Michejda. jcc, 15(8):875-892, 1994.

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