| Year |
Citation |
Score |
| 2022 |
Zulueta B, Tulyani SV, Westmoreland PR, Frisch MJ, Petersson EJ, Petersson GA, Keith JA. A Bond-Energy/Bond-Order and Populations Relationship. Journal of Chemical Theory and Computation. PMID 35849729 DOI: 10.1021/acs.jctc.2c00334 |
0.319 |
|
| 2012 |
Gordon MS, Gano DR, Binkley JS, Frisch MJ. Thermal decomposition of silane. Journal of the American Chemical Society. 108: 2191-5. PMID 22175558 DOI: 10.1021/Ja00269A011 |
0.494 |
|
| 2012 |
Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)] The Journal of Chemical Physics. 136: 019902. DOI: 10.1063/1.3673819 |
0.474 |
|
| 2011 |
Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. The Journal of Chemical Physics. 135: 014105. PMID 21744886 DOI: 10.1063/1.3603450 |
0.483 |
|
| 2011 |
Labat F, Ciofini I, Hratchian HP, Frisch MJ, Raghavachari K, Adamo C. Insights into working principles of ruthenium polypyridyl dye-sensitized solar cells from first principles modeling Journal of Physical Chemistry C. 115: 4297-4306. DOI: 10.1021/Jp108917C |
0.441 |
|
| 2010 |
Hratchian HP, Frisch MJ, Schlegel HB. Steepest descent reaction path integration using a first-order predictor-corrector method. The Journal of Chemical Physics. 133: 224101. PMID 21171677 DOI: 10.1063/1.3514202 |
0.527 |
|
| 2010 |
Caricato M, Vreven T, Trucks GW, Frisch MJ. Link atom bond length effect in ONIOM excited state calculations. The Journal of Chemical Physics. 133: 054104. PMID 20707523 DOI: 10.1063/1.3474570 |
0.321 |
|
| 2009 |
Head-Gordon M, Pople JA, Frisch MJ. Quadratically convergent simultaneous optimization of wavefunction and geometry International Journal of Quantum Chemistry. 36: 291-303. DOI: 10.1002/Qua.560360833 |
0.367 |
|
| 2009 |
Head-Gordon T, Head-Gordon M, Frisch MJ, Brooks C, Pople J. A theoretical study of alanine dipeptide and analogs International Journal of Quantum Chemistry. 36: 311-322. DOI: 10.1002/Qua.560360725 |
0.444 |
|
| 2009 |
Binkley JS, Frisch MJ. ab initio determination of bond dissociation energies: The first-row diatomics co, N2, NO, O2, and F2 International Journal of Quantum Chemistry. 24: 331-337. DOI: 10.1002/Qua.560240837 |
0.367 |
|
| 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 |
0.554 |
|
| 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 |
0.49 |
|
| 2008 |
Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. The Journal of Chemical Physics. 128: 034107. PMID 18205488 DOI: 10.1063/1.2814164 |
0.482 |
|
| 2006 |
Wood GP, Radom L, Petersson GA, Barnes EC, Frisch MJ, Montgomery JA. A restricted-open-shell complete-basis-set model chemistry. The Journal of Chemical Physics. 125: 094106. PMID 16965071 DOI: 10.1063/1.2335438 |
0.435 |
|
| 2006 |
Vreven T, Frisch MJ, Kudin KN, Schlegel HB, Morokuma K. Geometry optimization with QM/MM methods II: Explicit quadratic coupling Molecular Physics. 104: 701-714. DOI: 10.1080/00268970500417846 |
0.391 |
|
| 2005 |
Li X, Tully JC, Schlegel HB, Frisch MJ. Ab initio Ehrenfest dynamics. The Journal of Chemical Physics. 123: 084106. PMID 16164281 DOI: 10.1063/1.2008258 |
0.443 |
|
| 2005 |
Iyengar SS, Schlegel HB, Scuseria GE, Millam JM, Frisch MJ. Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]. The Journal of Chemical Physics. 123: 27101; author reply . PMID 16050773 DOI: 10.1063/1.1944720 |
0.387 |
|
| 2004 |
Rega N, Iyengar SS, Voth GA, Schlegel HB, Vreven T, Frisch MJ. Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach Journal of Physical Chemistry B. 108: 4210-4220. |
0.431 |
|
| 2003 |
Vreven T, Morokuma K, Farkas O, Schlegel HB, Frisch MJ. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. Journal of Computational Chemistry. 24: 760-9. PMID 12666168 DOI: 10.1002/Jcc.10156 |
0.416 |
|
| 2003 |
Li X, Millam JM, Scuseria GE, Frisch MJ, Schlegel HB. Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations Journal of Chemical Physics. 119: 7651-7658. DOI: 10.1063/1.1607961 |
0.424 |
|
| 2002 |
Schlegel HB, Iyengar SS, Li X, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics. 117: 8694-8704. DOI: 10.1063/1.1514582 |
0.484 |
|
| 2002 |
Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202. |
0.43 |
|
| 2001 |
Iyengar SS, Schlegel HB, Millam JM, A. Voth G, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions The Journal of Chemical Physics. 115: 10291. DOI: 10.1063/1.1416876 |
0.48 |
|
| 2001 |
Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Journal of Chemical Physics. 114: 9758-9763. DOI: 10.1063/1.1372182 |
0.461 |
|
| 1999 |
DeFrees DJ, Binkley JS, Frisch MJ, McLean AD. Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species? The Journal of Chemical Physics. 85: 5194-9. PMID 11542032 DOI: 10.1063/1.451683 |
0.375 |
|
| 1998 |
Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA, Raghavachari K, Zakrzewski VG. Comment on "assessment of complete basis set methods for calculation of enthalpies of formation" [J. Chem. Phys. 108, 692 (1998)] Journal of Chemical Physics. 109: 6505-6506. DOI: 10.1063/1.477299 |
0.434 |
|
| 1996 |
Peng C, Ayala PY, Schlegel HB, Frisch MJ. Using redundant internal coordinates to optimize equilibrium geometries and transition states Journal of Computational Chemistry. 17: 49-56. DOI: 10.1002/(Sici)1096-987X(19960115)17:1<49::Aid-Jcc5>3.0.Co;2-0 |
0.434 |
|
| 1995 |
Schlegel HB, Frisch MJ. Transformation between Cartesian and pure spherical harmonic Gaussians International Journal of Quantum Chemistry. 54: 83-87. DOI: 10.1002/Qua.560540202 |
0.343 |
|
| 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 |
0.549 |
|
| 1992 |
Head-Gordon M, Trucks GW, Frisch MJ. A fifth-order method for two-electron integral derivative transformation Chemical Physics Letters. 196: 624-629. DOI: 10.1016/0009-2614(92)86005-3 |
0.363 |
|
| 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 |
0.491 |
|
| 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 |
0.504 |
|
| 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 |
0.457 |
|
| 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 |
0.469 |
|
| 1990 |
Frisch M, Head-Gordon M, Pople J. Direct analytic SCF second derivatives and electric field properties Chemical Physics. 141: 189-196. DOI: 10.1016/0301-0104(90)87055-G |
0.308 |
|
| 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 |
0.531 |
|
| 1990 |
Frisch MJ, Head-Gordon M, Pople JA. A direct MP2 gradient method Chemical Physics Letters. 166: 275-280. DOI: 10.1016/0009-2614(90)80029-D |
0.432 |
|
| 1988 |
Head-Gordon M, Pople JA, Frisch MJ. MP2 energy evaluation by direct methods Chemical Physics Letters. 153: 503-506. DOI: 10.1016/0009-2614(88)85250-3 |
0.47 |
|
| 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 |
0.41 |
|
| 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 |
0.418 |
|
| 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 |
0.472 |
|
| 1984 |
POPLE JA, RAGHAVACHARI K, FRISCH MJ, BINKLEY JS, VON RAGUE SCHLEYER P. ChemInform Abstract: COMPREHENSIVE THEORETICAL STUDY OF ISOMERS AND REARRANGEMENT BARRIERS OF EVEN-ELECTRON POLYATOMIC MOLECULES HMABHN (A, B = CARBON, NITROGEN, OXYGEN, AND FLUORINE) Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198403060 |
0.424 |
|
| 1983 |
Frisch MJ, Pople JA, Del Bene JE. Hydrogen bonds between first‐row hydrides and acetylene The Journal of Chemical Physics. 78: 4063-4065. DOI: 10.1063/1.445133 |
0.362 |
|
| 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 |
0.576 |
|
| 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 |
0.45 |
|
| 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 |
0.518 |
|
| 1983 |
Frisch MJ, Raghavachari K, Pople JA, Bouma WJ, Radom L. Unusual low-energy isomers for simple radical cations Chemical Physics. 75: 323-329. DOI: 10.1016/0301-0104(83)85200-8 |
0.447 |
|
| 1982 |
Raghavachari K, Chandrasekhar J, Frisch MJ. Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates Journal of the American Chemical Society. 104: 3779-3781. DOI: 10.1021/Ja00377A065 |
0.482 |
|
| 1982 |
Del Bene JE, Frisch MJ, Raghavachari K, Pople JA. Molecular orbital study of some protonated bases The Journal of Physical Chemistry. 86: 1529-1535. DOI: 10.1021/J100206A013 |
0.501 |
|
| 1982 |
Pople JA, Frisch MJ, del Bene JE. Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons Chemical Physics Letters. 91: 185-189. DOI: 10.1016/0009-2614(82)83637-3 |
0.326 |
|
| 1982 |
Duchovic RJ, Hase WL, Bernhard Schlegel H, Frisch MJ, Raghavachari K. Ab initio potential energy curve for CH bond dissociation in methane Chemical Physics Letters. 89: 120-125. DOI: 10.1016/0009-2614(82)83386-1 |
0.526 |
|
| 1982 |
Raghavachari K, Frisch MJ, Pople JA, von R. Schleyer P. The ground-state singlet potential surface for C2H4 Chemical Physics Letters. 85: 145-149. DOI: 10.1016/0009-2614(82)80319-9 |
0.541 |
|
| 1982 |
Pople JA, Frisch MJ, Raghavachari K, Schleyer PVR. The structure and stability of the acetylene dication Journal of Computational Chemistry. 3: 468-470. DOI: 10.1002/Jcc.540030403 |
0.512 |
|
| 1982 |
RAGHAVACHARI K, CHANDRASEKHAR J, FRISCH MJ. ChemInform Abstract: AB INITIO STUDY OF SILYLENE INSERTION INTO OXYGEN-HYDROGEN BONDS. STABILITY OF ZWITTERIONIC INTERMEDIATES Chemischer Informationsdienst. 13. DOI: 10.1002/CHIN.198241001 |
0.424 |
|
| 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 |
0.535 |
|
| 1981 |
Frisch MJ, Krishnan R, Pople J, Von R. Schleyer P. The stability of fluorovinylidene and difluorovinylidene Chemical Physics Letters. 81: 421-423. DOI: 10.1016/0009-2614(81)85642-4 |
0.362 |
|
| 1981 |
Frisch MJ, Del Bene JE, Raghavachari K, Pople JA. Basis set dependence of correlation corrections to protonation energies Chemical Physics Letters. 83: 240-242. DOI: 10.1016/0009-2614(81)85453-X |
0.515 |
|
| 1981 |
Whiteside RA, Krishnan R, Frisch MJ, Pople JA, Von R. Schleyer P. Cyclic C3 structures Chemical Physics Letters. 80: 547-551. DOI: 10.1016/0009-2614(81)85075-0 |
0.337 |
|
| 1981 |
Krishnan R, Frisch MJ, Pople JA, von R. Schleyer P. The vinylidene-acetylene isomerization barrier Chemical Physics Letters. 79: 408-411. DOI: 10.1016/0009-2614(81)85003-8 |
0.348 |
|
| 1981 |
FRISCH MJ, KRISHNAN R, POPLE JA. ChemInform Abstract: THE LOWEST SINGLET POTENTIAL SURFACE OF FORMALDEHYDE Chemischer Informationsdienst. 12. DOI: 10.1002/CHIN.198136066 |
0.378 |
|
| 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 |
0.536 |
|
| 1980 |
Frisch MJ, Krishnan R, Pople JA. A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules Chemical Physics Letters. 75: 66-68. DOI: 10.1016/0009-2614(80)80465-9 |
0.413 |
|
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