Puthugraman C. Hariharan
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Puthugraman C. Hariharanchemistry Degrees
Chemistry
#3298
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#4306
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Quantum Chemistry
#40
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#40
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Physical Chemistry
#433
World Rank
#483
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Chemistry
Puthugraman C. Hariharan's Degrees
- PhD Chemistry California Institute of Technology
- Masters Chemistry California Institute of Technology
- Bachelors Chemistry University of California, Berkeley
Why Is Puthugraman C. Hariharan Influential?
(Suggest an Edit or Addition)Puthugraman C. Hariharan's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The influence of polarization functions on molecular orbital hydrogenation energies (1973) (9689)
- Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory (1974) (1625)
- The effect of d-functions on molecular orbital energies for hydrocarbons (1972) (722)
- Refined abinitio calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum (1980) (175)
- Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations (1973) (123)
- Molecular orbital theory of simple carbonium ions (1972) (112)
- Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations (1976) (96)
- Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect (1983) (61)
- Molecular orbital theory of the electronic structure of organic compounds. XX. Protonated cyclopropane cations with a polarized basis set (1974) (53)
- Architecture and design of storage and data management for the NASA Earth observing system Data and Information System (EOSDIS) (1995) (52)
- A self-consistent field interaction energy decomposition study of 12 hydrogen-bonded dimers (1983) (49)
- Potential energy curve of 1Σ+ Li+/He (1976) (38)
- New Optimal Strategies for Ab-Initio Quantum Chemical Calculations on Large Drugs, Carcinogens, Teratogens, and Biomolecules (1979) (28)
- Nonempirical Atom‐Atom Potentials for Main Components of Intermolecular Interaction Energy (1986) (27)
- Molecular calculations with the nonempirical ab initioMODPOT, VRDDO, and MODPOT/VRDDO procedures. XII. Carcinogenic 3‐methylcholanthrene and its metabolites using a MERGE technique (1978) (23)
- Ab‐initioMRD–CI calculations on a CNO2 decomposition pathway of nitrobenzene (1987) (20)
- Guidelines for development of basis sets for the first‐order intermolecular interaction energy calculations (1983) (17)
- Basis set superposition effect on difference electrostatic molecular potential contour maps (1980) (16)
- Multireference coupled cluster and multireference configuration interaction studies of the potential surfaces for deprotonation of NH + 4 (1989) (16)
- Library of cumulative atomic multipole moments. I. Nucleic acid bases (1987) (16)
- Electrostatic Molecular Potential Contour Maps from Ab-initio Calculations. 1. Biologically Significant Molecules. 2. Mechanism of Cationic Polymerization (1981) (16)
- Molecular calculations with the nonempirical ab initioMODPOT, VRDDO, and MODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH ⃛OC6H5]− molecular complex: Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps (1980) (15)
- Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach (1986) (10)
- Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. IV. Nitrocubanes: Mononitro to octanitro quantum chemical calculations and electrostatic molecular potential contour maps (1985) (10)
- GAUSSIAN 76: an ab initio molecular orbital program (1978) (9)
- AB‐INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS * (1981) (9)
- POLY-CRYST — A program for ab-initio crystal orbitals and polymer orbitals (1985) (8)
- Structures and stabilities of three-membered rings from ab initio molecular orbital theory (1973) (8)
- Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. III. Nitroexplosives: Polyaminopolynitrobenzenes (including DATB, TATB, and tetryl)† (1983) (7)
- Ab-initio electrostatic molecular potential contour maps for initiation step and Ab-Initio MRD-CI calculations for propagation step of cationic polymerization of oxetanes (1986) (7)
- An ab initio method for approximation of the frozen molecular fragment (1990) (6)
- Ab‐Initio MRD‐CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C—NO2 decomposition of nitromethane in a nitromethane crystal with voids (1989) (6)
- NASA/IEEE MSST 2004 Twelfth NASA Goddard Conference on Mass Storage Systems and Technologies in cooperation with the Twenty-First IEEE Conference on Mass Storage Systems and Technologies (2004) (5)
- Ab initio MRD CI ground and excited state potential curves for addition of O to H2CCH2 and oxirane formation and decomposition (1990) (5)
- ENERGY TRANSFER IN Br +-Kr COLLISIONS (1986) (5)
- MRD‐CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment (1990) (5)
- Ab‐Initio MRD‐CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment I. H3C‐NO2 decomposition in nitromethane (1988) (4)
- Molecular calculations with the nonempiricalab initioMODPOT,VRDDO, andMODPOT/VRDDO procedures. XII. Carcinogenic 3-methylcholanthrene and its metabolites using aMERGE technique (1981) (4)
- Ab initio MRD-CI calculations for the propagation step of cationic polymerization of oxetanes based on localized orbitals (1987) (4)
- MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 20, C3H7(+) CATIONS WITH A POLARIZED BASIS SET (1974) (3)
- Comparison of ab initio MODPOT interaction energy components against large basis set MBPT (4) calculations for nitromethane dimer (1987) (3)
- The variational function for H2+ (first excited state) (1968) (3)
- Fifth NASA Goddard Conference on Mass Storage Systems and Technologies. Volume 2 (1996) (3)
- Electrostatic molecular potential contour maps generated from ab-hitio MODPOT/VRDDO/MERGE wave functions of carcinogenic benzo(a)pyrene and its metabolites (1981) (3)
- Simulation of a data archival and distribution system at GSFC (1993) (3)
- Multireference determinant CI calculations and CASSCF calculations on the CH3—NO2 decomposition pathway of nitromethane (2009) (2)
- Quantum chemical and other theoretical studies of carcinogens, their metabolic activation and attack on DNA constituents. (1985) (2)
- Theoretical and quantum prediction of toxic effects. (1984) (2)
- Ab Initio MODPOT/VRDDO/MERGE calculations on energetic compounds. II. Nitroexplosives: RDX and α‐, β‐ and δ‐HMX (2009) (2)
- The mass storage testing laboratory at GSFC (1998) (2)
- Library of cumulative atomic multipole moments: II. neutral and charged amino acids (2009) (2)
- Molecular calculations with the nonempirical ab-initioMODPOT/VRDDO/MERGE procedures. XIV. 2,6-dimethyl-N-nitroso morpholine and its α-OH isomers: Conformations and electrostatic molecular potential contour maps (1981) (2)
- Quantum chemical calculations for understanding and predicting toxicity. II. The phosphorylation step in the inhibition of ache by organophosphorus anticholinesterases (2009) (1)
- Explanation of the artifact structure predictions within the semiempirical ZDO SCF supermolecular approach (1980) (1)
- Ab initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. III. Me2NNO2 decomposition of dimethylnitramine in a large crystalline environment (1991) (1)
- Additional new computational strategies for ab initio calculations on large molecules (2009) (1)
- Prediction of toxicology and pharmacology based on model toxicophores and pharmacophores using the new TOX‐MATCH–PHARM‐MATCH program (2009) (1)
- 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 (2009) (1)
- Ab Intitio MRD-CI calculations on protonated cyclic ethers. I. Protonation pathways involve multipotential surfaces (protonation of oxetane). II. Differences from SCF in dominant configurations upon opening non-protonated oxirane rings (epoxides) (1987) (1)
- Synthesis of Perhydroisoquinoline Ring Systems by jV ^ Acylimlnium Cyclization * (2020) (1)
- Ab‐initio multireference ci calculations on CH3NO2 confirm earlier preliminary GVB and MCSCF/CI results that HNO2 and CH3NO2 have multiconfiguration ground electronic states even at equilibrium geometry as well as multiconfiguration excited states (2009) (0)
- Crystal Structures of Energetic Compounds: Ab-Initio Potential Functions and Ab-Initio Crystal Orbitals (1986) (0)
- 21st IEEE Conference on Mass Storage Systems and Technologies / 12th NASA Goddard Conference on Mass Storage Systems and Technologies, Greenbelt, Maryland, USA, April 13-16, 2004 (2004) (0)
- Ship-in-Bottle Photochemistry RPM-1: A Recyclable Nanoporous Material Suitable for Ship-In-Bottle Synthesis and Large Hydrocarbon Sorption** (2003) (0)
- Goddard Conference on Mass Storage Systems and Technologies, Volume 1 (1993) (0)
- Quantum chemical calculations for understanding and predicting toxicity. I. Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps of organophosphorus anticholinesterases (2009) (0)
- MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 19, GEOMETRIES AND ENERGIES OF C3H5(+) CATIONS, ENERGY RELATIONSHIPS AMONG ALLYL, VINYL, AND CYCLOPROPYL CATIONS (1973) (0)
- A new computational strategy for ab-initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment (1989) (0)
- Ab-Initio Multireference Determinant Configuration Interaction (MRD-CI) and CASSCF Calculations on Energetic Compounds (1986) (0)
- Ab initio MRD-CI Calculations for Breaking a Chemical Bond in a Molecule in a Crystal or Other Solid Environment. Part 1. H3C-NO2 Decomposition in Nitromethane (1989) (0)
- Sixth Goddard Conference on Mass Storage Systems and Technologies Held in Cooperation with the Fifteenth IEEE Symposium on Mass Storage Systems (1998) (0)
- Ab initio MODPOT/VRDDO/MERGE calculations on energetic compounds. I. Mechanism of initiation of cationic polymerization from electrostatic molecular potential contour maps (2009) (0)
- Evolution of Mass Storage Systems : Issues and Challenges (2001) (0)
- NSSDC Conference on Mass Storage Systems and Technologies for Space and Earth Science Applications, volume 2 (1992) (0)
- The Third NASA Goddard Conference on Mass Storage Systems and Technologies (2019) (0)
- Nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO calculations. X. The attack of the simplest ultimate carcinogen, CH3+, on guanine by a MERGE technique and a possible fundamental difference between methylating versus ethylating ultimate carcinogens (2009) (0)
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