☰

John Anthony Pople, PhD - Publications

Affiliations: 
1951-1958 University of Cambridge, Cambridge, England, United Kingdom 
 1964-1993 Chemistry Carnegie Mellon University, Pittsburgh, PA 
 1993- Chemistry Northwestern University, Evanston, IL 
Area:
statistical mechanics of water
Website:
https://www.nobelprize.org/prizes/chemistry/1998/pople/biographical/
Tree Info Similar researchers PubMed Report error

239 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2013 Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. Reprint of: A fifth-order perturbation comparison of electron correlation theories Chemical Physics Letters. 589: 37-40. DOI: 10.1016/J.Cplett.2013.08.064  0.588
2010 Pople JA. Structural studies using molecular orbital theory Bulletin Des SociéTéS Chimiques Belges. 85: 347-361. DOI: 10.1002/BSCB.19760850601  0.301
2009 Pople JA, Frisch MJ, Luke BT, Binkley JS. A moller-plesset study of the energies of AHn molecules (A = Li to F) International Journal of Quantum Chemistry. 24: 307-320. DOI: 10.1002/Qua.560240835  0.555
2009 Pople JA, Schlegel HB, Krishnan R, Defrees DJ, Binkley JS, Frisch MJ, Whiteside RA, Hout RF, Hehre WJ. Molecular orbital studies of vibrational frequencies International Journal of Quantum Chemistry. 20: 269-278. DOI: 10.1002/Qua.560200829  0.475
2009 Pople JA, Beveridge DL, Ostlund NS. Recent progress in approximate self-consistent-field theory International Journal of Quantum Chemistry. 1: 293-305. DOI: 10.1002/QUA.560010635  0.49
2006 Gomez ED, Das J, Chakraborty AK, Pople JA, Balsara NP. Effect of cross-linking on the structure and thermodynamics of lamellar block copolymers Macromolecules. 39: 4848-4859. DOI: 10.1021/Ma052323R  0.302
2002 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies Chemical Physics Letters. 359: 390-396. DOI: 10.1016/S0009-2614(02)00742-X  0.46
2001 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets Journal of Chemical Physics. 114: 108-117. DOI: 10.1063/1.1321305  0.548
2001 Curtiss LA, Raghavachari K, Redfern PC, Kedziora GS, Pople JA. On Comparison of Experimental Thermochemical Data with G3 Theory The Journal of Physical Chemistry A. 105: 227-228. DOI: 10.1021/Jp0026585  0.53
2000 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Assessment of Gaussian-3 and density functional theories for a larger experimental test set The Journal of Chemical Physics. 112: 7374-7383. DOI: 10.1063/1.481336  0.522
2000 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Gaussian-3 theory using scaled energies The Journal of Chemical Physics. 112: 1125-1132. DOI: 10.1063/1.480668  0.523
1999 Curtiss LA, Redfern PC, Raghavachari K, Rassolov V, Pople JA. Gaussian-3 theory using reduced Mo/ller-Plesset order The Journal of Chemical Physics. 110: 4703-4709. DOI: 10.1063/1.478385  0.562
1999 Curtiss LA, Raghavachari K, Redfern PC, Baboul AG, Pople JA. Gaussian-3 theory using coupled cluster energies Chemical Physics Letters. 314: 101-107. DOI: 10.1016/S0009-2614(99)01126-4  0.446
1999 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation Chemical Physics Letters. 313: 600-607. DOI: 10.1016/S0009-2614(99)01082-9  0.474
1998 Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA. Gaussian-3 (G3) theory for molecules containing first and second-row atoms The Journal of Chemical Physics. 109: 7764-7776. DOI: 10.1063/1.477422  0.595
1998 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities Journal of Chemical Physics. 109: 42-55. DOI: 10.1063/1.476538  0.569
1997 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation The Journal of Chemical Physics. 106: 1063-1079. DOI: 10.1063/1.473182  0.567
1997 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation Chemical Physics Letters. 270: 419-426. DOI: 10.1016/S0009-2614(97)00399-0  0.457
1996 Pople JA, Adamson RD, Gill PMW. Density Functional Partitions The Journal of Physical Chemistry. 100: 6348-6353. DOI: 10.1021/Jp963467Y  0.356
1996 Handy NC, Pople JA, Shavitt I. Samuel Francis Boys Journal of Physical Chemistry. 100: 6007-6016. DOI: 10.1021/Jp963465D  0.321
1995 Curtiss LA, Raghavachari K, Pople JA. Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies The Journal of Chemical Physics. 103: 4192-4200. DOI: 10.1063/1.470658  0.551
1995 Curtiss LA, Lucas DJ, Pople JA. Energies of C2H5O and C2H5O+ isomers Journal of Chemical Physics. 102: 3292-3300. DOI: 10.1063/1.468640  0.367
1994 Raghavachari K, Zhang B, Pople JA, Johnson BG, Gill PMW. Isomers of C24. Density functional studies including gradient corrections Chemical Physics Letters. 220: 385-390. DOI: 10.1016/0009-2614(94)00192-8  0.437
1994 Gill PM, Johnson BG, Pople JA. A simple yet powerful upper bound for Coulomb integrals Chemical Physics Letters. 217: 65-68. DOI: 10.1016/0009-2614(93)E1340-M  0.58
1993 Gill PM, Pople JA. Exact exchange functional for the hydrogen atom. Physical Review. A. 47: 2383-2385. PMID 9909197 DOI: 10.1103/Physreva.47.2383  0.631
1993 Tozer DJ, Handy NC, Amos RD, Pople JA, Nobes RH, Xie Y, Schaefer HF. Theory and applications of spin-restricted open-shell møller-plesset theory Molecular Physics. 79: 777-793. DOI: 10.1080/00268979300101621  0.303
1993 Lucas DJ, Curtiss LA, Pople JA. Theoretical study of the silicon–oxygen hydrides SiOHn (n=0–4) and SiOH+n (n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities Journal of Chemical Physics. 99: 6697-6703. DOI: 10.1063/1.465837  0.352
1993 Curtiss LA, Raghavachari K, Pople JA. Gaussian‐2 theory using reduced Mo/ller–Plesset orders The Journal of Chemical Physics. 98: 1293-1298. DOI: 10.1063/1.464297  0.549
1993 Head-Gordon M, Pople JA. Reply to comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes" The Journal of Physical Chemistry. 97: 10250-10250. DOI: 10.1021/J100141A057  0.462
1993 Head-Gordon M, Pople JA. Internal rotation in conjugated molecules: substituted ethylenes and benzenes The Journal of Physical Chemistry. 97: 1147-1151. DOI: 10.1021/J100108A008  0.528
1993 Curtiss LA, Raghavachari K, Pople JA. The accurate determination of enthalpies of formation Chemical Physics Letters. 214: 183-185. DOI: 10.1016/0009-2614(93)90078-F  0.363
1993 Raghavachari K, Strout DL, Odom GK, Scuseria GE, Pople JA, Johnson BG, Gill PMW. Isomers of C20. Dramatic effect of gradient corrections in density functional theory Chemical Physics Letters. 214: 357-361. DOI: 10.1016/0009-2614(93)85650-D  0.465
1993 Johnson BG, Gill PM, Pople JA, Fox DJ. Computing molecular electrostatic potentials with the PRISM algorithm Chemical Physics Letters. 206: 239-246. DOI: 10.1016/0009-2614(93)85547-2  0.61
1993 Pople JA, Scott AP, Wong MW, Radom L. Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6-31G* and MP2/6-31G* Harmonic Frequencies Israel Journal of Chemistry. 33: 345-350. DOI: 10.1002/Ijch.199300041  0.531
1992 Curtiss LA, Nobes RH, Pople JA, Radom L. Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa) The Journal of Chemical Physics. 97: 6766-6773. DOI: 10.1063/1.463654  0.629
1992 Curtiss LA, Carpenter JE, Raghavachari K, Pople JA. Validity of additivity approximations used in GAUSSIAN‐2 theory The Journal of Chemical Physics. 96: 9030-9034. DOI: 10.1063/1.462261  0.549
1992 Foresman JB, Head-Gordon M, Pople JA, Frisch MJ. Toward a systematic molecular orbital theory for excited states The Journal of Physical Chemistry. 96: 135-149. DOI: 10.1021/J100180A030  0.646
1992 Gill PM, Johnson BG, Pople JA, Frisch MJ. The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets Chemical Physics Letters. 197: 499-505. DOI: 10.1016/0009-2614(92)85807-M  0.75
1992 Gill PMW, Johnson BG, Pople JA, Frisch MJ. An investigation of the performance of a hybrid of Hartree-Fock and density functional theory International Journal of Quantum Chemistry. 44: 319-331. DOI: 10.1002/Qua.560440828  0.544
1991 Kobayashi R, Handy NC, Amos RD, Trucks GW, Frisch MJ, Pople JA. Gradient theory applied to the Brueckner doubles method The Journal of Chemical Physics. 95: 6723-6733. DOI: 10.1063/1.461544  0.572
1991 Curtiss LA, Pople JA. Theoretical study of methyl hypoflourite (CH3OF) and related compounds The Journal of Chemical Physics. 95: 7962-7964. DOI: 10.1063/1.461326  0.418
1991 Marsden CJ, Smith BJ, Pople JA, Schaefer HF, Radom L. Characterization of the bifurcated structure of the water dimer The Journal of Chemical Physics. 95: 1825-1828. DOI: 10.1063/1.461030  0.579
1991 Curtiss LA, Raghavachari K, Deutsch PW, Pople JA. Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation The Journal of Chemical Physics. 95: 2433-2444. DOI: 10.1063/1.460948  0.543
1991 Curtiss LA, Kock LD, Pople JA. Energies of CH2OH, CH3O, and related compounds Journal of Chemical Physics. 95: 4040-4043. DOI: 10.1063/1.460759  0.383
1991 Curtiss LA, Raghavachari K, Trucks GW, Pople JA. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds The Journal of Chemical Physics. 94: 7221-7230. DOI: 10.1063/1.460205  0.601
1991 Ma NL, Smith BJ, Pople JA, Radom L. Rearrangement and dissociative reactions of the methanol radical cation (CH3OH.bul.+): a comparison of theory and experiment Journal of the American Chemical Society. 113: 7903-7912. DOI: 10.1021/Ja00021A013  0.598
1991 Head-Gordon T, Head-Gordon M, Frisch MJ, Brooks CL, Pople JA. Theoretical study of blocked glycine and alanine peptide analogs Journal of the American Chemical Society. 113: 5989-5997. DOI: 10.1021/Ja00016A010  0.559
1991 Knowles PJ, Andrews JS, Amos RD, Handy NC, Pople JA. Restricted Møller—Plesset theory for open-shell molecules Chemical Physics Letters. 186: 130-136. DOI: 10.1016/S0009-2614(91)85118-G  0.304
1991 Nobes RH, Moncrieff D, Wong MW, Radom L, Gill PM, Pople JA. The structure and stability of the O2+2 dication: a dramatic failure of Møller—Plesset perturbation theory Chemical Physics Letters. 182: 216-224. DOI: 10.1016/0009-2614(91)80204-B  0.74
1990 Raghavachari K, Head‐Gordon M, Pople JA. Reply to comment on: Coupled cluster approach or quadratic configuration interaction? The Journal of Chemical Physics. 93: 1486-1487. DOI: 10.1063/1.459112  0.426
1990 Curtiss LA, Jones C, Trucks GW, Raghavachari K, Pople JA. Gaussian‐1 theory of molecular energies for second‐row compounds The Journal of Chemical Physics. 93: 2537-2545. DOI: 10.1063/1.458892  0.598
1990 Smith BJ, Swanton DJ, Pople JA, Schaefer HF, Radom L. Transition structures for the interchange of hydrogen atoms within the water dimer The Journal of Chemical Physics. 92: 1240-1247. DOI: 10.1063/1.458133  0.616
1990 Raghavachari K, Pople JA, Replogle ES, Head-Gordon M. Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order The Journal of Physical Chemistry. 94: 5579-5586. DOI: 10.1021/J100377A033  0.624
1990 Raghavachari K, Pople JA, Replogle ES, Head-Gordon M, Handy NC. Size-consistent Brueckner theory limited to double and triple substitutions Chemical Physics Letters. 167: 115-121. DOI: 10.1016/0009-2614(90)85081-M  0.608
1990 Frisch MJ, Head-Gordon M, Pople JA. Semi-direct algorithms for the MP2 energy and gradient Chemical Physics Letters. 166: 281-289. DOI: 10.1016/0009-2614(90)80030-H  0.552
1989 Curtiss LA, Pople JA. Further theoretical studies on B2H4 and B2H+4 The Journal of Chemical Physics. 91: 5118-5119. DOI: 10.1063/1.457605  0.404
1989 Curtiss LA, Pople JA. Theoretical study of the C–H bond dissociation energy of acetylene Journal of Chemical Physics. 91: 2420-2423. DOI: 10.1063/1.457000  0.418
1989 Curtiss LA, Pople JA. Theoretical study of the ionization of B2H5 The Journal of Chemical Physics. 91: 4189-4192. DOI: 10.1063/1.456796  0.397
1989 Curtiss LA, Pople JA. Theroretical study of B2H+3, B2H+2, and B2H+ The Journal of Chemical Physics. 91: 4809-4812. DOI: 10.1063/1.456719  0.39
1989 Curtiss LA, Pople JA. Basis set additivity in calculation of ionization potentials of AHn compounds The Journal of Chemical Physics. 90: 603-605. DOI: 10.1063/1.456689  0.324
1989 Pople JA, Head‐Gordon M, Raghavachari K. Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski The Journal of Chemical Physics. 90: 4635-4636. DOI: 10.1063/1.456607  0.455
1989 Pople JA, Head‐Gordon M, Fox DJ, Raghavachari K, Curtiss LA. Gaussian‐1 theory: A general procedure for prediction of molecular energies The Journal of Chemical Physics. 90: 5622-5629. DOI: 10.1063/1.456415  0.6
1989 Curtiss LA, Pople JA. A theoretical study of the dissociation energy of BH using quadratic configuration interaction Journal of Chemical Physics. 90: 2522-2523. DOI: 10.1063/1.455945  0.35
1989 Pople JA, Curtiss LA. A theoretical study of the energy of hypofluorous acid, HOF The Journal of Chemical Physics. 90: 2833-2833. DOI: 10.1063/1.455934  0.359
1989 Curtiss LA, Pople JA. Theoretical study of B2H+4 and B2H4 Journal of Chemical Physics. 90: 4314-4319. DOI: 10.1063/1.455788  0.404
1989 Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. A fifth-order perturbation comparison of electron correlation theories Chemical Physics Letters. 157: 479-483. DOI: 10.1016/S0009-2614(89)87395-6  0.588
1989 Handy NC, Pople JA, Head-Gordon M, Raghavachari K, Trucks GW. Size-consistent Brueckner theory limited to double substitutions Chemical Physics Letters. 164: 185-192. DOI: 10.1016/0009-2614(89)85013-4  0.599
1988 Curtiss LA, Pople JA. Theoretical study of B2H+5, B2H+6, and B2H6 Journal of Chemical Physics. 89: 4875-4879. DOI: 10.1063/1.455656  0.391
1988 Curtiss LA, Pople JA. A theoretical study of the energies of BHn compounds Journal of Chemical Physics. 89: 614-615. DOI: 10.1063/1.455457  0.421
1988 Gill PMW, Pople JA, Radom L, Nobes RH. Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions? The Journal of Chemical Physics. 89: 7307-7314. DOI: 10.1063/1.455312  0.588
1988 Curtiss LA, Pople JA. Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation Journal of Chemical Physics. 88: 7405-7409. DOI: 10.1063/1.454303  0.436
1988 Head-Gordon M, Pople JA. Optimization of wave function and geometry in the finite basis Hartree-Fock method The Journal of Physical Chemistry. 92: 3063-3069. DOI: 10.1021/J100322A012  0.419
1988 Curtiss LA, Pople JA. Theoretical thermochemistry. 4. Ionization energies and proton affinities of AHn species (A = lithium to boron and sodium to aluminum): geometries and enthalpies of formation of their cations The Journal of Physical Chemistry. 92: 894-899. DOI: 10.1021/J100315A007  0.399
1988 Pople JA, Head-Gordon M, Raghavachari K. Corrections to correlations energies beyond fourth order moller-plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions International Journal of Quantum Chemistry. 34: 377-382. DOI: 10.1002/Qua.560340842  0.625
1987 Pople JA, Head‐Gordon M, Raghavachari K. Quadratic configuration interaction. A general technique for determining electron correlation energies The Journal of Chemical Physics. 87: 5968-5975. DOI: 10.1063/1.453520  0.54
1987 Pople JA, Curtiss LA. Theoretical thermochemistry. 3. A modified procedure for ionization energies of AHn species The Journal of Physical Chemistry. 91: 3637-3639. DOI: 10.1021/J100297A034  0.34
1987 DeFrees DJ, Raghavachari K, Schlegel HB, Pople JA, Schleyer PvR. Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions The Journal of Physical Chemistry. 91: 1857-1864. DOI: 10.1021/J100291A034  0.452
1987 Nobes RH, Pople JA, Radom L, Handy NC, Knowles PJ. Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical Chemical Physics Letters. 138: 481-485. DOI: 10.1016/0009-2614(87)80545-6  0.6
1986 Raghavachari K, Whiteside RA, Pople JA. Structures of small carbon clusters: Cyclic ground state of C6 The Journal of Chemical Physics. 85: 6623-6628. DOI: 10.1063/1.451444  0.539
1986 Luke BT, Pople JA, Krogh-Jespersen MB, Apeloig Y, Karni M, Chandrasekhar J, Schleyer PvR. A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs Journal of the American Chemical Society. 108: 270-284. DOI: 10.1021/Ja00262A014  0.362
1986 Luke BT, Pople JA, Krogh-Jespersen MB, Apeloig Y, Chandrasekhar J, Schleyer PvR. A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives Journal of the American Chemical Society. 108: 260-269. DOI: 10.1021/Ja00262A013  0.372
1986 Luke BT, Pople JA, Krogh-Jespersen M-, Apeloig Y, Chandrasekhar J, Schleyer PVR. Theoretical Survey of Singly Bonded Silicon Compounds. Comparison of the Structures and Bond Energies of Silyl and Methyl Derivatives Cheminform. 17. DOI: 10.1002/Chin.198618003  0.319
1985 Curtiss LA, Pople JA. Theoretical investigation of Li and Be atom complexes with H2O The Journal of Chemical Physics. 82: 4230-4235. DOI: 10.1063/1.448838  0.383
1985 Frisch MJ, Pople JA, Del Bene JE. Molecular orbital study of the dimers (AHn)2 formed from ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride The Journal of Physical Chemistry. 89: 3664-3669. DOI: 10.1021/J100263A018  0.506
1985 Pople JA, Luke BT, Frisch MJ, Binkley JS. Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl) The Journal of Physical Chemistry. 89: 2198-2203. DOI: 10.1021/J100257A013  0.534
1984 Frisch MJ, Pople JA, Binkley JS. Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets The Journal of Chemical Physics. 80: 3265-3269. DOI: 10.1063/1.447079  0.547
1984 Schlegel HB, Binkley JS, Pople JA. First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials The Journal of Chemical Physics. 80: 1976-1981. DOI: 10.1063/1.446960  0.41
1983 Pople JA, Raghavachari K, Frisch MJ, Binkley JS, Schleyer PVR. Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine) Journal of the American Chemical Society. 105: 6389-6399. DOI: 10.1021/Ja00359A005  0.639
1983 Schleyer PvR, Wuerthwein EU, Kaufmann E, Clark T, Pople JA. Effectively hypervalent molecules. 2. Lithium carbide (CLi5), lithium carbide (CLi6), and the related effectively hypervalent first row molecules, CLi5-nHn and CLi6-nHn Journal of the American Chemical Society. 105: 5930-5932. DOI: 10.1021/Ja00356A045  0.344
1983 Kim KS, Schaefer HF, Radom L, Pople JA, Binkley JS. Vibrational frequencies of the cyanocarbene (HCCN) molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries Journal of the American Chemical Society. 105: 4148-4154. DOI: 10.1021/Ja00351A004  0.621
1983 DeFrees D, Ragavachari K, Schlegel H, Pople J. Additions and Corrections - Effect of Electron Correlation on Theoretical Equilibrium Geometries. 2. Comparison of Third-Order Perturbation and Configuration Interaction Results with Experiment Journal of the American Chemical Society. 105: 3745-3745. DOI: 10.1021/Ja00349A602  0.342
1983 Del Bene JE, Mettee HD, Frisch MJ, Luke BT, Pople JA. Ab initio computation of the enthalpies of some gas-phase hydration reactions The Journal of Physical Chemistry. 87: 3279-3282. DOI: 10.1021/J100240A020  0.412
1983 Del Bene JE, Frisch MJ, Raghavachari K, Pople JA, Schleyer PvR. A molecular orbital study of some lithium ion complexes The Journal of Physical Chemistry. 87: 73-78. DOI: 10.1021/J100224A018  0.596
1983 KIM KS, SCHAEFER HFI, RADOM L, POPLE JA, BINKLEY JS. ChemInform Abstract: VIBRATIONAL FREQUENCIES OF THE CYANOCARBENE (HCCN) MOLECULE. A NEAR DEGENERACY BETWEEN BENT CYANOCARBENE AND LINEAR ALLENE-RELATED GEOMETRIES Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198340067  0.515
1982 Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, Pople JA. Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements The Journal of Chemical Physics. 77: 3654-3665. DOI: 10.1063/1.444267  0.783
1982 DeFrees DJ, Raghavachari K, Schlegel HB, Pople JA. Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment Journal of the American Chemical Society. 104: 5576-5580. DOI: 10.1021/Ja00385A002  0.618
1982 Pietro WJ, Francl MM, Hehre WJ, DeFrees DJ, Pople JA, Binkley JS. Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements Journal of the American Chemical Society. 104: 5039-5048. DOI: 10.1021/JA00383A007  0.569
1982 Gordon MS, Binkley JS, Pople JA, Pietro WJ, Hehre WJ. Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements Journal of the American Chemical Society. 104: 2797-2803. DOI: 10.1021/Ja00374A017  0.645
1982 PIETRO WJ, FRANCL MM, HEHRE WJ, DEFREES DJ, POPLE JA, BINKLEY JS. ChemInform Abstract: SELF-CONSISTENT MOLECULAR ORBITAL METHODS. 24. SUPPLEMENTED SMALL SPLIT-VALENCE BASIS SETS FOR SECOND-ROW ELEMENTS Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198251072  0.574
1981 Jeffrey GA, Ruble JR, McMullan RK, DeFrees DJ, Pople JA. Neutron diffraction at 20 K and ab initio molecular-orbital studies of the structure of monofluoroacetamide Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 37: 1885-1890. DOI: 10.1107/S0567740881007486  0.309
1981 Jeffrey GA, Ruble JR, McMullan RK, DeFrees DJ, Pople JA. Neutron diffraction at 16 K and ab initio molecular-orbital studies of the structure of formamide oxime Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 37: 1381-1387. DOI: 10.1107/S0567740881005980  0.312
1981 Jeffrey GA, Ruble JR, McMullan RK, DeFrees DJ, Binkley JS, Pople JA. Ab initiomolecular orbital versus low-temperature neutron diffraction molecular structures for some organic molecules Acta Crystallographica Section a Foundations of Crystallography. 37: C80-C80. DOI: 10.1107/S0108767381097110  0.322
1981 Krishnan R, Frisch MJ, Whiteside RA, Pople JA, Schleyer PvR. The structure of CCH+ The Journal of Chemical Physics. 74: 4213-4214. DOI: 10.1063/1.441558  0.58
1981 Raghavachari K, Whiteside RA, Pople JA, Schleyer PVR. Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation Journal of the American Chemical Society. 103: 5649-5657. DOI: 10.1021/Ja00409A004  0.564
1981 Kos AJ, Jemmis ED, Schleyer PvR, Gleiter R, Fischbach U, Pople JA. 1,2-Dilithioethane. A molecular orbital study Journal of the American Chemical Society. 103: 4996-5002. DOI: 10.1021/Ja00407A003  0.48
1981 Krogh-Jespersen K, Cremer D, Dill JD, Pople JA, Schleyer PR. Aromaticity in small rings containing boron and carbon, ((CH)2(BH)n, n = 1,2): comarisons with isoelectronic carbocations. The decisive roles of orbital mixing and nonbonded 1,3-interactions in the structures of four-membered rings Journal of the American Chemical Society. 103: 2589-2594. DOI: 10.1021/Ja00400A018  0.401
1981 DeFrees D, Krishnan R, Schlegel H, Pople J. A theoretical study of the fluorohydroxy boranes BFn(OH)3−n Inorganica Chimica Acta. 47: 19-23. DOI: 10.1016/S0020-1693(00)89301-9  0.399
1981 Raghavachari K, Pople JA. Calculation of one-electron properties using limited configuration interaction techniques International Journal of Quantum Chemistry. 20: 1067-1071. DOI: 10.1002/QUA.560200503  0.434
1981 KOS AJ, JEMMIS ED, SCHLEYER PVR, GLEITER R, FISCHBACH U, POPLE JA. ChemInform Abstract: 1,2-DILITHIOETHANE. A MO STUDY Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198149063  0.488
1981 FRISCH MJ, KRISHNAN R, POPLE JA. ChemInform Abstract: THE LOWEST SINGLET POTENTIAL SURFACE OF FORMALDEHYDE Chemischer Informationsdienst. 12. DOI: 10.1002/CHIN.198136066  0.409
1980 Jeffrey GA, Ruble JR, McMullan RK, DeFrees DJ, Binkley JS, Pople JA. Neutron diffraction at 23 K and ab initio molecular-orbital studies of the molecular structure of acetamide Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 36: 2292-2299. DOI: 10.1107/S0567740880008606  0.319
1980 Krishnan R, Schlegel HB, Pople JA. Derivative studies in configuration–interaction theory The Journal of Chemical Physics. 72: 4654-4655. DOI: 10.1063/1.439708  0.531
1980 Krishnan R, Frisch MJ, Pople JA. Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory The Journal of Chemical Physics. 72: 4244-4245. DOI: 10.1063/1.439657  0.6
1980 Krishnan R, Binkley JS, Seeger R, Pople JA. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. 72: 650-654. DOI: 10.1063/1.438955  0.389
1980 DeFrees D, Levi B, Pollack S, Hehre W, Binkley JS, Pople J. Additions and Corrections - Effect of Electron Correlation on Theoretical Equilibrium Geometries Journal of the American Chemical Society. 102: 2513-2513. DOI: 10.1021/Ja00527A602  0.73
1980 Binkley JS, Pople JA, Hehre WJ. Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements Journal of the American Chemical Society. 102: 939-947. DOI: 10.1021/Ja00523A008  0.306
1980 Harding LB, Schlegel HB, Krishnan R, Pople JA. Moeller-Plesset study of the H4CO potential energy surface The Journal of Physical Chemistry. 84: 3394-3401. DOI: 10.1021/J100462A017  0.374
1979 Krogh-Jespersen K, Cremer D, Poppinger D, Pople JA, Schleyer PvR, Chandrasekhar J. Molecular orbital theory of the electronic structure of molecules. 39. Highly unusual structures of electron-deficient carbon compounds. Reversal of van't Hoff stereochemistry in BBC ring systems Journal of the American Chemical Society. 101: 4843-4851. DOI: 10.1021/Ja00511A011  0.556
1979 DeFrees DJ, Levi BA, Pollack SK, Hehre WJ, Binkley JS, Pople JA. Effect of electron correlation on theoretical equilibrium geometries Journal of the American Chemical Society. 101: 4085-4089. DOI: 10.1021/Ja00509A013  0.726
1978 Schleyer PVR, Jemmis ED, Pople JA. ‘CH3O+’ and CH2O+H: High barriers to isomerization Journal of the Chemical Society, Chemical Communications. 190-191. DOI: 10.1039/C39780000190  0.475
1978 Krogh-Jespersen K, Schleyer PvR, Pople JA, Cremer D. Nonplanar structures of cyclobutadiene dications Journal of the American Chemical Society. 100: 4301-4302. DOI: 10.1021/Ja00481A048  0.366
1978 Pople JA, Hehre WJ. Computation of electron repulsion integrals involving contracted Gaussian basis functions Journal of Computational Physics. 27: 161-168. DOI: 10.1016/0021-9991(78)90001-3  0.496
1978 TSE Y, NEWTON MD, VISHVESHWARA S, POPLE JA. ChemInform Abstract: AB INITIO STUDIES OF THE RELATIVE ENERGETICS OF GLYCINE AND ITS ZWITTERION Chemischer Informationsdienst. 9. DOI: 10.1002/Chin.197842062  0.373
1978 KROGH-JESPERSEN K, SCHLEYER PVR, POPLE JA, CREMER D. ChemInform Abstract: NONPLANAR STRUCTURES OF CYCLOBUTADIENE DICATIONS Chemischer Informationsdienst. 9. DOI: 10.1002/chin.197839066  0.385
1978 APELOIG Y, SCHLEYER PVR, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 36. A THEORETICAL STUDY OF SEVERAL α-SUBSTITUTED VINYL CATIONS Chemischer Informationsdienst. 9. DOI: 10.1002/Chin.197801076  0.346
1977 Radom L, Binkley J, Pople J. The molecular structure of ammonia oxide (NH3O). An ab initio study Australian Journal of Chemistry. 30: 699. DOI: 10.1071/Ch9770699  0.612
1977 Seeger R, Pople JA. Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory The Journal of Chemical Physics. 66: 3045-3050. DOI: 10.1063/1.434318  0.37
1977 Binkley JS, Pople JA. Self‐consistent molecular orbital methods. XIX. Split‐valence Gaussian‐type basis sets for beryllium The Journal of Chemical Physics. 66: 879-880. DOI: 10.1063/1.433929  0.325
1977 Apeloig Y, Schleyer PvR, Pople JA. Molecular orbital theory of the electronic structure of molecules. 36. A theoretical study of several .alpha.-substituted vinyl cations The Journal of Organic Chemistry. 42: 3004-3011. DOI: 10.1021/Jo00438A012  0.407
1977 Seeger R, Krishnan R, Pople JA, Schleyer PvR. Molecular orbital theory of the electronic structure of molecules. 37. Transition states for internal rotation in allene Journal of the American Chemical Society. 99: 7103-7105. DOI: 10.1021/Ja00464A001  0.402
1977 Dill JD, Schleyer PvR, Binkley JS, Pople JA. Molecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium or beryllium. Ionic, multicenter, and coordinate bonding Journal of the American Chemical Society. 99: 6159-6173. DOI: 10.1021/Ja00461A001  0.445
1977 Apeloig Y, Schleyer PvR, Pople JA. Molecular orbital theory of the electronic structure of molecules. 35. .beta.-Substituent effects on the stabilities of ethyl and vinyl cations. Comparison with isoelectronic methyl boranes. The relative importance of hyperconjugative and inductive effects Journal of the American Chemical Society. 99: 5901-5909. DOI: 10.1021/Ja00460A010  0.391
1977 Vishveshwara S, Pople JA. Molecular orbital theory of the electronic structures of organic compounds. 32. Conformations of glycine and related systems Journal of the American Chemical Society. 99: 2422-2426. DOI: 10.1021/Ja00450A004  0.398
1977 Apeloig Y, Schleyer PvR, Pople JA. Molecular orbital theory of the electronic structure of molecules. 33. The effect of .alpha.-electropositive substituents on the stabilities of carbenium ions Journal of the American Chemical Society. 99: 1291-1296. DOI: 10.1021/Ja00447A001  0.377
1977 Dill JD, Schleyer PvR, Pople JA. Molecular orbital theory of the electronic structure of molecules. 31. Substituent stabilization of the phenyl cation Journal of the American Chemical Society. 99: 1-8. DOI: 10.1021/ja00443a001  0.324
1977 Apeloig Y, Schleyer PVR, Pople JA. MO Theory of the Electronic Structure of Molecules. Part 35. β-Substituent Effects. on the Stabilities of Ethyl and Vinyl Cations. Comparison with Isoelectronic Methyl Boranes. The Relative Importance of Hyperconjugative and Inductive Cheminform. 8. DOI: 10.1002/Chin.197750054  0.377
1977 DILL JD, SCHLEYER PVR, BINKLEY JS, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 34. STRUCTURES AND ENERGIES OF SMALL COMPOUNDS CONTAINING LITHIUM OR BERYLLIUM. IONIC, MULTICENTER, AND COORDINATE BONDING Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/CHIN.197750010  0.342
1977 JEMMIS ED, POPPINGER D, SCHLEYER PVR, POPLE JA. ChemInform Abstract: THE CURIOUS STRUCTURE OF THE LITHIOCARBON C3LI4 Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/CHIN.197747075  0.427
1977 DILL JD, SCHLEYER PVR, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 31. SUBSTITUENT STABILIZATION OF THE PHENYL CATION Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/CHIN.197714052  0.332
1977 CREMER D, BINKLEY JS, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS. 25. ONFORMATIONS OF METHYL- AND FLUORO-SUBSTITUTED CYCLOPENTANES A D CYCLOHEXANES Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/CHIN.197705067  0.5
1976 Seeger R, Pople JA. Self‐consistent molecular orbital methods. XVI. Numerically stable direct energy minimization procedures for solution of Hartree–Fock equations The Journal of Chemical Physics. 65: 265-271. DOI: 10.1063/1.432764  0.309
1976 Collins JB, Schleyer PvR, Binkley JS, Pople JA. Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets Journal of Chemical Physics. 64: 5142-5151. DOI: 10.1063/1.432189  0.377
1976 Cremer D, Binkley JS, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. 25. Conformations of methyl- and fluoro-substituted cyclopentanes and cyclohexanes Journal of the American Chemical Society. 98: 6836-6839. DOI: 10.1021/Ja00438A011  0.567
1976 Dill JD, Schleyer PvR, Binkley JS, Seeger R, Pople JA, Haselbach E. Molecular orbital theory of the electronic structure of molecules. 30. Structure and energy of the phenyl cation Journal of the American Chemical Society. 98: 5428-5431. DOI: 10.1021/Ja00434A002  0.33
1976 Collins JB, Dill JD, Jemmis ED, Apeloig Y, Schleyer PvR, Seeger R, Pople JA. Stabilization of planar tetracoordinate carbon Journal of the American Chemical Society. 98: 5419-5427. DOI: 10.1021/Ja00434A001  0.393
1976 Hehre WJ, Pople JA, Lathan WA, Radom L, Wasserman E, Wasserman ZR. Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons Journal of the American Chemical Society. 98: 4378-4383. DOI: 10.1021/Ja00431A005  0.649
1976 Collins JB, Schleyer PvR, Binkley JS, Pople JA, Radom L. Molecular orbital theory of the electronic structure of molecules. 29. The interaction of molecular hydrogen with simple Lewis acids Journal of the American Chemical Society. 98: 3436-3441. DOI: 10.1021/Ja00428A007  0.642
1976 Dill J, Schleyer P, Pople J. Additions and Corrections - Molecular Orbital Theory of the Electronic Structure of Organic Compounds. XXIV. Geometries and Energies of Small Boron Compounds. Comparisons with Carbocations. Journal of the American Chemical Society. 98: 2371-2371. DOI: 10.1021/Ja00424A603  0.729
1976 Dill JD, Schleyer PvR, Pople JA. Molecular orbital theory of the electronic structure of molecules. XXVII. Energies and conformations of XCH2Y systems involving lithium, beryllium, and boron Journal of the American Chemical Society. 98: 1663-1668. DOI: 10.1021/Ja00423A004  0.433
1976 Radom L, Hariharan PC, Pople JA, Schleyer PvR. Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations Journal of the American Chemical Society. 98: 10-14. DOI: 10.1021/Ja00417A003  0.612
1976 DILL JD, SCHLEYER PVR, BINKLEY JS, SEEGER R, POPLE JA, HASELBACH E. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES. 30. STRUCTURE AND ENERGY OF THE PHENYL CATION Chemischer Informationsdienst. 7: no-no. DOI: 10.1002/Chin.197648067  0.337
1976 COLLINS JB, DILL JD, JEMMIS ED, APELOIG Y, SCHLEYER PVR, SEEGER R, POPLE JA. ChemInform Abstract: STABILIZATION OF PLANAR TETRACOORDINATE CARBON Chemischer Informationsdienst. 7: no-no. DOI: 10.1002/CHIN.197648066  0.405
1976 Dill JD, Allen LC, Topp WC, Pople JA. Systematic Study Of The Nine Hydrogen-Bonded Dimers Involving Ammonia, Water, And Hydrofluoric Acid Cheminform. 7. DOI: 10.1002/Chin.197608004  0.504
1975 Dill JD, Pople JA. Self‐consistent molecular orbital methods. XV. Extended Gaussian‐type basis sets for lithium, beryllium, and boron Journal of Chemical Physics. 62: 2921-2923. DOI: 10.1063/1.430801  0.331
1975 Pople JA, Seeger R. Electron density in Mo/ller–Plesset theory The Journal of Chemical Physics. 62: 4566-4566. DOI: 10.1063/1.430368  0.368
1975 Dill JD, Allen LC, Topp WC, Pople JA. Systematic study of the nine hydrogen-bonded dimers involving ammonia, water, and hydrofluoric acid Journal of the American Chemical Society. 97: 7220-7226. DOI: 10.1021/Ja00858A004  0.504
1975 Dill JD, Schleyer PvR, Pople JA. Molecular orbital theory of the electron structure of organic compounds. XXIV. Geometries and energies of small boron compounds. Comparisons with carbocations Journal of the American Chemical Society. 97: 3402-3409. DOI: 10.1021/Ja00845A021  0.409
1975 Cremer D, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. XXIII. Pseudorotation in saturated five-membered ring compounds Journal of the American Chemical Society. 97: 1358-1367. DOI: 10.1021/ja00839a012  0.482
1975 Cremer D, Pople JA. General definition of ring puckering coordinates Journal of the American Chemical Society. 97: 1354-1358. DOI: 10.1021/Ja00839A011  0.361
1975 Hehre WJ, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. XXVI. Geometries, energies and polarities of C4 hydrocarbons Journal of the American Chemical Society. 97: 6941-6955. DOI: 10.1021/Ja00750A005  0.42
1975 CREMER D, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 23, PSEUDOROTATION IN SATURATED FIVE-MEMBERED RING COMPOUNDS Chemischer Informationsdienst. 6. DOI: 10.1002/CHIN.197522111  0.486
1975 CREMER D, POPLE JA. ChemInform Abstract: A GENERAL DEFINITION OF RING PUCKERING COORDINATES Chemischer Informationsdienst. 6. DOI: 10.1002/chin.197522110  0.375
1975 CREMER D, BINKLEY JS, POPLE JA, HEHRE WJ. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 21, ROTATIONAL POTENTIALS FOR GEMINAL METHYL GROUPS Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197502104  0.566
1974 Cremer D, Binkley JS, Pople JA, Hehre WJ. Molecular orbital theory of the electronic structure of organic compounds. XXI. Rotational potentials for germinal methyl groups Journal of the American Chemical Society. 96: 6900-6903. DOI: 10.1021/Ja00829A015  0.562
1974 Hariharan PC, Radom L, Pople JA, Schleyer PVR. Molecular orbital theory of the electronic structure of organic compounds. XX. Protonated cyclopropane cations with a polarized basis set Journal of the American Chemical Society. 96: 599-601. DOI: 10.1021/Ja00809A055  0.651
1974 HARIHARAN PC, RADOM L, POPLE JA, SCHLEYER PVR. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 20, C3H7(+) CATIONS WITH A POLARIZED BASIS SET Chemischer Informationsdienst. 5. DOI: 10.1002/Chin.197414112  0.644
1973 Del Bene JE, Pople JA. Theory of molecular interactions. III. A comparison of studies of H2O polymers using different molecular‐orbital basis sets The Journal of Chemical Physics. 58: 3605-3608. DOI: 10.1063/1.1679707  0.369
1973 Radom L, Hariharan PC, Pople JA, Schleyer PVR. 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 Journal of the American Chemical Society. 95: 6531-6544. DOI: 10.1021/Ja00801A003  0.648
1973 Radom L, Lathan WA, Hehre WJ, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanes Journal of the American Chemical Society. 95: 693-698. DOI: 10.1021/Ja00784A008  0.606
1973 RADOM L, LATHAN WA, HEHRE WJ, POPLE JA. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR ORGANISCHER VERBINDUNGEN 17. MITT. INNERE ROTATION IN 1,2-DISUBSTITUIERTEN AETHANEN 18. MITT. KONFORM. UND STABILITAETEN TRISUBSTITUIERTER METHANE Chemischer Informationsdienst. 4. DOI: 10.1002/Chin.197316077  0.624
1972 Radom L, Lathan W, Hehre W, Pople J. Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups Australian Journal of Chemistry. 25: 1601. DOI: 10.1071/Ch9721601  0.691
1972 Hehre WJ, Ditchfield R, Pople JA. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Journal of Chemical Physics. 56: 2257-2261. DOI: 10.1063/1.1677527  0.674
1972 Hehre WJ, Radom L, Pople JA. Inversion barriers in para-substituted anilines from ab initio molecular orbital theory Journal of the Chemical Society, Chemical Communications. 669-670. DOI: 10.1039/C39720000669  0.742
1972 Radom L, Hehre WJ, Pople JA, Carlson GL, Fateley WG. Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy Journal of the Chemical Society, Chemical Communications. 308-309. DOI: 10.1039/C39720000308  0.739
1972 Hehre WJ, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. XV. Protonation of benzene Journal of the American Chemical Society. 94: 6901-6904. DOI: 10.1021/Ja00775A007  0.422
1972 Ditchfield R, Del Bene J, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. XIV. Equilibrium geometries and energies of low-lying excited states Journal of the American Chemical Society. 94: 4806-4811. DOI: 10.1021/Ja00769A002  0.687
1972 Ditchfield R, Del Bene JE, Pople JA. Molecular oribital theory of the electronic structure of organic compounds. IX. n .far..pi.* Transition energies in small molecules Journal of the American Chemical Society. 94: 703-707. DOI: 10.1021/Ja00758A003  0.682
1972 Radom L, Pople JA, Buss V, Schleyer PvR. Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations Journal of the American Chemical Society. 94: 311-321. DOI: 10.1021/Ja00757A001  0.652
1972 Radom L, Pople JA, Mock WL. Distortion of the double bond in ethylene Tetrahedron Letters. 13: 479-482. DOI: 10.1016/S0040-4039(01)84355-0  0.513
1972 Jeffrey GA, Pople JA, Radom L. The application of ab initio molecular orbital theory to the anomeric effect. A comparison of theoretical predictions and experimental data on conformations and bond lengths in some pyranoses and methyl pyranosides Carbohydrate Research. 25: 117-131. DOI: 10.1016/S0008-6215(00)82752-4  0.589
1972 Hehre WJ, Pople JA. Mo-Theorie Der Elektronenstruktur Organischer Verbindungen 15. Mitt. Protonierung Von Benzol Cheminform. 3. DOI: 10.1002/Chin.197250078  0.37
1972 HOFFMAN R, RADOM L, POPLE JA, R. SCHLEYER PV, HEHRE WJ, SALEM L. ChemInform Abstract: STARKER EINFLUSS DER HYPERKONJUGATION AUF DIE KONFORM. Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197245095  0.544
1972 RADOM L, POPLE JA, R. SCHLEYER PV. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR ORGANISCHER VERBINDUNGEN 16. MITT. KONFORM. UND STABILITAETEN SUBSTITUIERTER AETHYL-, PROPYL- UND BUTYLKATIONEN Chemischer Informationsdienst. 3. DOI: 10.1002/Chin.197245091  0.624
1972 Ditchfield R, Bene JD, Pople JA. Mo-Theorie Der Elektronenstruktur Organischer Verbindungen 14. Mitt. Gleichgewichtsgeometrien Und Niedrige Angeregte Zustaende Cheminform. 3. DOI: 10.1002/Chin.197239083  0.66
1972 RADOM L, HEHRE WJ, POPLE JA. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR VON ORGANISCHEN VERBINDUNGEN 13. MITT. FOURIER-KOMPONENTEN-ANALYSE VON POTENTIALFUNKTIONEN DER INNEREN ROTATION IN GESAETTIGTEN MOLEKUELEN Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197226088  0.623
1972 HEHRE WJ, RADOM L, POPLE JA. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR VON ORGANISCHEN VERBINDUNGEN 12. MITT. KONFORM., STABILITAETEN UND LADUNGSVERTEILUNGEN VON 35 MONOSUBSTITUIERTEN BENZOLEN Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197221096  0.623
1972 Ditchfield R, Bene JED, Pople JA. Mo-Theorie Der Elektronenstruktur Von Organischen Verbindungen 9. Mitt. N-Pi(*)-Uebergangsenergien Kleiner Molekuele Cheminform. 3. DOI: 10.1002/Chin.197216085  0.641
1972 RADOM L, POPLE JA, BUSS V, R. SCHLEYER PV. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR ORGANISCHER VERBINDUNGEN 11. MITT. GEOMETRIEN UND ENERGIEN VON C3H7(+)-KATIONEN Chemischer Informationsdienst. 3. DOI: 10.1002/Chin.197214084  0.598
1972 Lathan WA, Hehre WJ, Curtiss LA, Pople JA. Mo-Theorie Der Elektronenstruktur Organischer Verbindungen 10. Mitt. Systematische Untersuchung Der Geometrien Und Energien Von Ah(N)-Molekuelen Und -Kationen Cheminform. 3. DOI: 10.1002/Chin.197206077  0.338
1971 Bene JED, Ditchfield R, Pople JA. Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets The Journal of Chemical Physics. 55: 2236-2241. DOI: 10.1063/1.1676398  0.674
1971 Ditchfield R, Hehre WJ, Pople JA. Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules Journal of Chemical Physics. 54: 724-728. DOI: 10.1063/1.1674902  0.658
1971 Radom L, Hehre WJ, Pople JA. Conformations and heats of formation of organic molecules by use of a minimal slater type basis Journal of the Chemical Society a: Inorganic, Physical, and Theoretical Chemistry. 2299-2303. DOI: 10.1039/J19710002299  0.737
1971 Lathan WA, Hehre WJ, Curtiss LA, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations Journal of the American Chemical Society. 93: 6377-6387. DOI: 10.1021/Ja00753A007  0.439
1971 Radom L, Lathan WA, Hehre WJ, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons Journal of the American Chemical Society. 93: 5339-5342. DOI: 10.1021/ja00750a005  0.611
1971 Pople JA, Radom L, Buss V, Schleyer PvR. Structures and relative stabilities of C3H7+ cations Journal of the American Chemical Society. 93: 1813-1815. DOI: 10.1021/Ja00736A059  0.55
1971 Pople JA, Lathan WA, Hehre WJ. Molecular orbital theory of the electronic structure of organic compounds. VI. Geometries and energies of small hydrocarbons Journal of the American Chemical Society. 93: 808-815. DOI: 10.1021/Ja00733A002  0.436
1971 Pople JA, Radom L, Hehre WJ. Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions Journal of the American Chemical Society. 93: 289-300. DOI: 10.1021/Ja00731A001  0.659
1971 RADOM L, LATHAN WA, HEHRE WJ, POPLE JA. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR ORGANISCHER VERBINDUNGEN 8. MITT. GEOMETRIEN, ENERGIEN UND POLARITAETEN VON C3-KOHLENWASSERSTOFFEN Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197152106  0.603
1971 RADOM L, HEHRE WJ, POPLE JA. ChemInform Abstract: BESTIMMUNG DER KONFORMATIONEN UND BLDG.-WAERMEN ORGANISCHER MOLEKUELE DURCH VERWENDUNG EINER MINIMAL-BASIS VOM SLATER-TYP Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197146091  0.573
1971 RADOM L, POPLE JA, BUSS V, R. SCHLEYER PV. ChemInform Abstract: STRUKTUREN UND RELATIVE STABILITAETEN VON C3H7(+)-KATIONEN Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197126081  0.542
1971 RADOM L, HEHRE WJ, POPLE JA. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR ORGANISCHER VERBINDUNGEN 7. MITT. SYSTEMATISCHE UNTERSUCHUNG VON ENERGIEN, KONFORMATIONEN UND BINDUNGSWECHSELWIRKUNGEN Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197114124  0.623
1971 Radom L, Pople JA, Buss V, Schleyer PVR. Rotationsbarrieren In Propyl-(1)-Kationen Cheminform. 2. DOI: 10.1002/Chin.197106092  0.534
1971 RADOM L, POPLE JA, BUSS V, R. SCHLEYER PV. ChemInform Abstract: ROTATIONSBARRIEREN DER ALKYLKATIONEN (I) UND (II) (AB INITIO-BERECHNUNG MIT STO-3G-BASISSAETZEN) Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197101154  0.556
1970 Hehre WJ, Ditchfield R, Pople JA. Self‐Consistent Molecular‐Orbital Methods. VIII. Molecular Studies with Least Energy Minimal Atomic Orbitals Journal of Chemical Physics. 53: 932-935. DOI: 10.1063/1.1674159  0.669
1970 Del Bene J, Pople JA. Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using a Minimal Slater‐Type Basis The Journal of Chemical Physics. 52: 4858-4866. DOI: 10.1063/1.1673723  0.364
1970 Newton MD, Lathan WA, Hehre WJ, Pople JA. Self‐Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants The Journal of Chemical Physics. 52: 4064-4072. DOI: 10.1063/1.1673611  0.364
1970 Hehre WJ, Ditchfield R, Stewart RF, Pople JA. Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules Journal of Chemical Physics. 52: 2769-2773. DOI: 10.1063/1.1673374  0.665
1970 Ditchfield R, Hehre WJ, Pople JA. Self‐Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals Journal of Chemical Physics. 52: 5001-5007. DOI: 10.1063/1.1672736  0.641
1970 Radom L, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basis Journal of the American Chemical Society. 92: 4786-4795. DOI: 10.1021/Ja00719A005  0.604
1970 Hehre WJ, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. III. Ab initio studies of charge distribution using a minimal Slater-type basis Journal of the American Chemical Society. 92: 2191-2197. DOI: 10.1021/Ja00711A001  0.396
1970 Williams JE, Buss V, Allen LC, Schleyer PvR, Lathan WA, Hehre WJ, Pople JA. Molecular orbital calculations on carbonium ions. III. Barriers in ethyl cations Journal of the American Chemical Society. 92: 2141-2143. DOI: 10.1021/Ja00710A062  0.546
1970 Lathan WA, Hehre WJ, Pople JA. Theoretical structures for protonated methane and protonated ethane Tetrahedron Letters. 11: 2699-2701. DOI: 10.1016/S0040-4039(01)98316-9  0.504
1970 Ditchfield R, Miller DP, Pople JA. Molecular orbital theory of carbon NMR chemical shifts Chemical Physics Letters. 6: 573-575. DOI: 10.1016/0009-2614(70)85229-0  0.626
1970 Ditchfield R, Hehre WJ, Pople JA, Radom L. Molecular orbital theory of bond separation Chemical Physics Letters. 5: 13-14. DOI: 10.1016/0009-2614(70)80116-6  0.804
1970 RADOM L, POPLE JA, HEHRE WJ, DITCHFIELD R. ChemInform Abstract: MO-THEORIE DER ELEKTRONENSTRUKTUR ORGANISCHER VERBINDUNGEN 4. MITT. INNERE ROTATION IN KOHLENWASSERSTOFFEN MITTELS EINER MINIMAL-BASIS VOM SLATER-TYP 5. MITT. MO-THEORIE DER BINDUNGSTRENNUNG Chemischer Informationsdienst. Organische Chemie. 1: no-no. DOI: 10.1002/Chin.197044100  0.752
1970 Williams JEJ, Buss V, Allen LC, Schleyer PVR, Lathan WA, Hehre WJ, Pople JA. Mo-Berechnungen An Carboniumionen 3. Mitt. Barrieren In Aethylkationen Cheminform. 1. DOI: 10.1002/Chin.197027155  0.476
1969 Newton MD, Lathan WA, Hehre WJ, Pople JA. Self‐Consistent Molecular‐Orbital Methods. III. Comparison of Gaussian Expansion and PDDO Methods Using Minimal STO Basis Sets The Journal of Chemical Physics. 51: 3927-3932. DOI: 10.1063/1.1672611  0.354
1968 Gordon MS, Pople JA. Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries The Journal of Chemical Physics. 49: 4643-4650. DOI: 10.1063/1.1669925  0.539
1968 Beveridge DL, Dobosh PA, Pople JA. Molecular‐Orbital Theory of Geometry and Hyperfine Coupling Constants of Fluorinated Methyl Radicals The Journal of Chemical Physics. 48: 4802-4803. DOI: 10.1063/1.1668077  0.515
1968 Pople JA, Beveridge DL, Dobosh PA. Molecular orbital theory of the electronic structure of organic compounds. II. Spin densities in paramagnetic species Journal of the American Chemical Society. 90: 4201-4209. DOI: 10.1021/JA01018A003  0.538
1967 Pople JA, Gordon M. Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments. Journal of the American Chemical Society. 89: 4253-61. PMID 26270792 DOI: 10.1021/Ja00993A001  0.563
1967 Pople JA, Beveridge DL, Dobosh PA. Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap The Journal of Chemical Physics. 47: 2026-2033. DOI: 10.1063/1.1712233  0.507
1965 Pople J, Santry D. A molecular orbital theory of hydrocarbons Molecular Physics. 9: 311-318. DOI: 10.1080/00268976500100441  0.303
1965 Pople J, Santry D. A molecular orbital theory of hydrocarbons Molecular Physics. 9: 301-310. DOI: 10.1080/00268976500100431  0.303
1964 Pople J, Santry D. A molecular orbital theory of hydrocarbons Molecular Physics. 7: 269-286. DOI: 10.1080/00268976300101031  0.303
1960 Pople JA, Schneider WG, Bernstein HJ, Ingram DJE. High‐resolution Nuclear Magnetic Resonance Physics Today. 13: 46-48. DOI: 10.1063/1.3056967  0.572
1958 Abraham RJ, Pople JA, Bernstein HJ. THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: IV. FOUR NUCLEI: AB3 Canadian Journal of Chemistry. 36: 1302-1307. DOI: 10.1139/V58-191  0.445
1958 Schneider WG, Bernstein HJ, Pople JA. ANALYSIS OF THE NUCLEAR MAGNETIC RESONANCE SPECTRA OF PYRIDINE AND SOME DEUTERATED PYRIDINES Annals of the New York Academy of Sciences. 70: 806-816. DOI: 10.1111/j.1749-6632.1958.tb35432.x  0.586
1958 Schneider WG, Bernstein HJ, Pople JA. Proton magnetic resonance chemical shift of free (Gaseous) and associated (Liquid) hydride molecules The Journal of Chemical Physics. 28: 601-607.  0.6
1958 Schneider WG, Bernstein HJ, Pople JA. The proton magnetic resonance spectra of azulene and acepleiadylene Journal of the American Chemical Society. 80: 3497-3502.  0.583
1957 Schneider WG, Bernstein HJ, Pople JA. THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: III. PYRIDINE AND DEUTERATED PYRIDINES Canadian Journal of Chemistry. 35: 1487-1495. DOI: 10.1139/v57-196  0.626
1957 Pople JA, Schneider WG, Bernstein HJ. THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: II. TWO PAIRS OF TWO EQUIVALENT NUCLEI Canadian Journal of Chemistry. 35: 1060-1072. DOI: 10.1139/v57-143  0.617
1957 Bernstein HJ, Pople JA, Schneider WG. THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: I. SYSTEMS OF TWO AND THREE NUCLEI Canadian Journal of Chemistry. 35: 67-83. DOI: 10.1139/v57-011  0.604
1957 Buckingham AD, Pople JA. Electric Quadrupole Moments and Dielectric Constants The Journal of Chemical Physics. 27: 820-821. DOI: 10.1063/1.1743847  0.393
1957 Buckingham AD, Pople JA. The polarization of a hydrogen atom in combined electric and magnetic fields Mathematical Proceedings of the Cambridge Philosophical Society. 53: 262-264. DOI: 10.1017/S0305004100032230  0.424
1957 Bernstein HJ, Schneider WG, Pople JA. Proton magnetic resonance spectrum of naphthalene The Journal of Chemical Physics. 26: 957-958.  0.578
1956 Buckingham AD, Pople JA. A Theory of Magnetic Double Refraction Proceedings of the Physical Society. Section B. 69: 1133-1138. DOI: 10.1088/0370-1301/69/11/311  0.483
1955 Buckingham AD, Pople JA. Theoretical Studies of the Kerr Effect I: Deviations from a Linear Polarization Law Proceedings of the Physical Society. Section A. 68: 905-909. DOI: 10.1088/0370-1298/68/10/307  0.425
1955 Buckingham AD, Pople JA. The statistical mechanics of imperfect polar gases. Part 2.—Dielectric polarization Trans. Faraday Soc.. 51: 1179-1183. DOI: 10.1039/TF9555101179  0.394
Show low-probability matches.