| 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 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 1996 |
Burant JC, Strain MC, Scuseria GE, Frisch MJ. Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM) Chemical Physics Letters. 258: 45-52. DOI: 10.1016/0009-2614(96)00646-X |
0.298 |
|
| 2007 |
Bearpark MJ, Ogliaro F, Vreven T, Boggio-Pasqua M, Frisch MJ, Larkin SM, Morrison M, Robb MA. CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations Journal of Photochemistry and Photobiology a: Chemistry. 190: 207-227. DOI: 10.1016/J.Jphotochem.2007.05.008 |
0.286 |
|
| 2016 |
Nagesh J, Frisch MJ, Brumer P, Izmaylov AF. Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism. The Journal of Chemical Physics. 145: 244111. PMID 28049322 DOI: 10.1063/1.4972990 |
0.286 |
|
| 2011 |
Caricato M, Vreven T, Trucks GW, Frisch MJ. Oscillator Strengths in ONIOM Excited State Calculations. Journal of Chemical Theory and Computation. 7: 180-187. PMID 26606231 DOI: 10.1021/ct1006289 |
0.281 |
|
| 2023 |
Kanchanakungwankul S, Verma P, Janesko BG, Scalmani G, Frisch MJ, Truhlar DG. M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures. Journal of Chemical Theory and Computation. 19: 9102-9117. PMID 38096578 DOI: 10.1021/acs.jctc.2c01315 |
0.269 |
|
| 1998 |
Stratmann RE, Scuseria GE, Frisch MJ. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules The Journal of Chemical Physics. 109: 8218-8224. DOI: 10.1063/1.477483 |
0.269 |
|
| 1996 |
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ. Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory Chemical Physics Letters. 252: 211-220. DOI: 10.1016/0009-2614(96)00154-6 |
0.269 |
|
| 2022 |
Sharma P, Jenkins AJ, Scalmani G, Frisch MJ, Truhlar DG, Gagliardi L, Li X. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35384665 DOI: 10.1021/acs.jctc.2c00062 |
0.266 |
|
| 2015 |
Ranasinghe DS, Frisch MJ, Petersson GA. A density functional for core-valence correlation energy. The Journal of Chemical Physics. 143: 214111. PMID 26646873 DOI: 10.1063/1.4935973 |
0.264 |
|
| 2017 |
Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route. Journal of Chemical Theory and Computation. PMID 28453287 DOI: 10.1021/Acs.Jctc.7B00218 |
0.263 |
|
| 2012 |
Austin A, Petersson GA, Frisch MJ, Dobek FJ, Scalmani G, Throssell K. A Density Functional with Spherical Atom Dispersion Terms. Journal of Chemical Theory and Computation. 8: 4989-5007. PMID 26593191 DOI: 10.1021/Ct300778E |
0.26 |
|
| 1996 |
Foresman JB, Keith TA, Wiberg KB, Snoonian J, Frisch MJ. Solvent effects. 5. Influence of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field calculations Journal of Physical Chemistry. 100: 16098-16104. DOI: 10.1021/Jp960488J |
0.258 |
|
| 1996 |
Burant JC, Strain MC, Scuseria GE, Frisch MJ. Analytic energy gradients for the Gaussian very fast multipole method (GvFMM) Chemical Physics Letters. 248: 43-49. DOI: 10.1016/0009-2614(95)01301-6 |
0.257 |
|
| 2009 |
Caricato M, Vreven T, Trucks GW, Frisch MJ, Wiberg KB. Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock. The Journal of Chemical Physics. 131: 134105. PMID 19814541 DOI: 10.1063/1.3236938 |
0.254 |
|
| 2016 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. Journal of Computational Chemistry. 37: 861-70. PMID 26919703 DOI: 10.1002/Jcc.24282 |
0.253 |
|
| 2004 |
Iyengar SS, Frisch MJ. Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis. The Journal of Chemical Physics. 121: 5061-70. PMID 15352796 DOI: 10.1063/1.1780157 |
0.252 |
|
| 1984 |
Frisch MJ, Binkley JS, Schaefer HF. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces The Journal of Chemical Physics. 81: 1882-1893. DOI: 10.1063/1.447861 |
0.251 |
|
| 2011 |
Liang W, Fischer SA, Frisch MJ, Li X. Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States. Journal of Chemical Theory and Computation. 7: 3540-7. PMID 26598252 DOI: 10.1021/Ct200485X |
0.248 |
|
| 2021 |
Brémond É, Ottochian A, Pérez-Jiménez ÁJ, Ciofini I, Scalmani G, Frisch MJ, Sancho-García JC, Adamo C. Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. Journal of Computational Chemistry. PMID 33748983 DOI: 10.1002/jcc.26517 |
0.244 |
|
| 1997 |
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ. Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and fenchone Journal of Physical Chemistry A. 101: 6322-6333. DOI: 10.1021/Jp971905A |
0.243 |
|
| 2010 |
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. Journal of Chemical Theory and Computation. 6: 370-83. PMID 26617296 DOI: 10.1021/Ct9005129 |
0.24 |
|
| 2007 |
Viswanathan U, Fermann JT, Toy LK, Auerbach SM, Vreven T, Frisch MJ. Modeling Proton Jumps in HY Zeolite: Effects of Acid Site Heterogeneity The Journal of Physical Chemistry C. 111: 18341-18347. DOI: 10.1021/Jp0759675 |
0.239 |
|
| 2006 |
Izmaylov AF, Scuseria GE, Frisch MJ. Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems. The Journal of Chemical Physics. 125: 104103. PMID 16999511 DOI: 10.1063/1.2347713 |
0.238 |
|
| 2007 |
Peralta JE, Scuseria GE, Frisch MJ. Noncollinear magnetism in density functional calculations Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.125119 |
0.238 |
|
| 1981 |
Frisch MJ, Krishnan R, Pople JA. The lowest singlet potential surface of formaldehyde The Journal of Physical Chemistry. 85: 1467-1468. DOI: 10.1002/Chin.198136066 |
0.237 |
|
| 2010 |
Lipparini F, Scalmani G, Mennucci B, Cancès E, Caricato M, Frisch MJ. A variational formulation of the polarizable continuum model. The Journal of Chemical Physics. 133: 014106. PMID 20614958 DOI: 10.1063/1.3454683 |
0.236 |
|
| 1997 |
Stratmann RE, Burant JC, Scuseria GE, Frisch MJ. Improving harmonic vibrational frequencies calculations in density functional theory The Journal of Chemical Physics. 106: 10175-10183. DOI: 10.1063/1.474047 |
0.235 |
|
| 2014 |
Lestrange PJ, Peng B, Ding F, Trucks GW, Frisch MJ, Li X. Density of States Guided Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 10: 1910-4. PMID 26580520 DOI: 10.1021/Ct400765A |
0.235 |
|
| 2006 |
Vreven T, Byun KS, Komáromi I, Dapprich S, Montgomery JA, Morokuma K, Frisch MJ. Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. Journal of Chemical Theory and Computation. 2: 815-26. PMID 26626688 DOI: 10.1021/Ct050289G |
0.235 |
|
| 2019 |
Loco D, Lagardère L, Cisneros GA, Scalmani G, Frisch M, Lipparini F, Mennucci B, Piquemal JP. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical Science. 10: 7200-7211. PMID 31588288 DOI: 10.1039/C9Sc01745C |
0.234 |
|
| 2010 |
Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. The Journal of Chemical Physics. 132: 084102. PMID 20192285 DOI: 10.1063/1.3314221 |
0.234 |
|
| 2009 |
Peltier C, Lainé PP, Scalmani G, Frisch MJ, Adamo C, Ciofini I. Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study Journal of Molecular Structure: Theochem. 914: 94-99. DOI: 10.1016/J.Theochem.2009.05.001 |
0.233 |
|
| 1995 |
Bak KL, Devlin FJ, Ashvar CS, Taylor PR, Frisch MJ, Stephens PJ. Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals The Journal of Physical Chemistry. 99: 14918-14922. DOI: 10.1021/j100041a004 |
0.232 |
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| 2004 |
Stephens PJ, McCann DM, Devlin FJ, Cheeseman JR, Frisch MJ. Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism. Journal of the American Chemical Society. 126: 7514-21. PMID 15198598 DOI: 10.1021/Ja049185Q |
0.232 |
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| 2006 |
Improta R, Barone V, Scalmani G, Frisch MJ. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. The Journal of Chemical Physics. 125: 054103. PMID 16942199 DOI: 10.1063/1.2222364 |
0.231 |
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| 2003 |
Peralta JE, Scuseria GE, Cheeseman JR, Frisch MJ. Basis set dependence of NMR spin-spin couplings in density functional theory calculations: First row and hydrogen atoms Chemical Physics Letters. 375: 452-458. DOI: 10.1016/S0009-2614(03)00886-8 |
0.231 |
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| 2019 |
Liu H, Jenkins AJ, Wildman A, Frisch MJ, Lipparini F, Mennucci B, Li X. Time-dependent Complete Active Space Embedded in Polarizable Force Field. Journal of Chemical Theory and Computation. PMID 30689381 DOI: 10.1021/Acs.Jctc.8B01152 |
0.231 |
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| 2003 |
Toyota K, Ishida M, Ehara M, Frisch MJ, Nakatsuji H. Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach Chemical Physics Letters. 367: 730-736. DOI: 10.1016/S0009-2614(02)01629-9 |
0.23 |
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| 2002 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Rosini C. Determination of absolute configuration using optical rotation calculated using density functional theory. Organic Letters. 4: 4595-8. PMID 12489938 DOI: 10.1021/Ol0201714 |
0.228 |
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| 1996 |
Strain MC, Scuseria GE, Frisch MJ. Achieving linear scaling for the electronic quantum coulomb problem Science. 271: 51-53. DOI: 10.1126/Science.271.5245.51 |
0.228 |
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| 2005 |
Petersson GA, Malick DK, Frisch MJ, Braunstein M. The convergence of complete active space self-consistent-field energies to the complete basis set limit. The Journal of Chemical Physics. 123: 074111. PMID 16229563 DOI: 10.1063/1.1999630 |
0.227 |
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| 2007 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C. Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. The Journal of Chemical Physics. 126: 144105. PMID 17444699 DOI: 10.1063/1.2715573 |
0.227 |
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| 2011 |
Keith TA, Frisch MJ. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions. The Journal of Physical Chemistry. A. 115: 12879-94. PMID 21780749 DOI: 10.1021/jp2040086 |
0.227 |
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| 2006 |
Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V. Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. The Journal of Chemical Physics. 124: 94107. PMID 16526845 DOI: 10.1063/1.2173258 |
0.227 |
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| 2014 |
Janesko BG, Scalmani G, Frisch MJ. How far do electrons delocalize? The Journal of Chemical Physics. 141: 144104. PMID 25318712 DOI: 10.1063/1.4897264 |
0.226 |
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| 2000 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Mennucci B, Tomasi J. Prediction of optical rotation using density functional theory: 6,8-Dioxabicyclo[3.2.1]octanes Tetrahedron Asymmetry. 11: 2443-2448. DOI: 10.1016/S0957-4166(00)00178-6 |
0.225 |
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| 2007 |
Yang R, Rendell AP, Frisch MJ. Automatically generated Coulomb fitting basis sets: design and accuracy for systems containing H to Kr. The Journal of Chemical Physics. 127: 074102. PMID 17718601 DOI: 10.1063/1.2752807 |
0.224 |
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| 2018 |
Janesko BG, Proynov E, Scalmani G, Frisch MJ. Long-range-corrected Rung 3.5 density functional approximations. The Journal of Chemical Physics. 148: 104112. PMID 29544289 DOI: 10.1063/1.5017981 |
0.224 |
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| 2016 |
Egidi F, Goings JJ, Frisch MJ, Li X. A Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures. Journal of Chemical Theory and Computation. PMID 27387787 DOI: 10.1021/Acs.Jctc.6B00474 |
0.223 |
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| 2017 |
Le Guennic B, Scalmani G, Frisch MJ, Laurent AD, Jacquemin D. Investigating the optical properties of BOIMPY dyes using ab initio tools. Physical Chemistry Chemical Physics : Pccp. PMID 28393939 DOI: 10.1039/c7cp01190c |
0.222 |
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| 1994 |
Stephens PJ, Devlin FJ, Ashvar CS, Chabalowski CF, Frisch MJ. Theoretical calculation of vibrational circular dichroism spectra Faraday Discussions. 99: 103-119. DOI: 10.1039/Fd9949900103 |
0.221 |
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| 2004 |
Cammi R, Mennucci B, Pomelli C, Cappelli C, Corni S, Frediani L, Trucks GW, Frisch MJ. Second-order Møller-Plesset second derivatives for the polarizable continuum model: Theoretical bases and application to solvent effects in electrophilic bromination of ethylene Theoretical Chemistry Accounts. 111: 66-77. DOI: 10.1007/S00214-003-0521-8 |
0.219 |
|
| 2016 |
Petrone A, Cimino P, Donati G, Hratchian HP, Frisch MJ, Rega N. On the driving force of the excited state proton shuttle in the Green Fluorescent Protein: a TD-DFT study of the intrinsic reaction path. Journal of Chemical Theory and Computation. PMID 27571168 DOI: 10.1021/Acs.Jctc.6B00402 |
0.219 |
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| 2016 |
Wiberg KB, Frisch MJ. Effect of Conjugation on Electron Distributions. Separation of sigma and pi Terms. Journal of Chemical Theory and Computation. PMID 26845247 DOI: 10.1021/Acs.Jctc.5B01149 |
0.217 |
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| 2004 |
Ishida M, Toyota K, Ehara M, Frisch MJ, Nakatsuji H. Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states. The Journal of Chemical Physics. 120: 2593-605. PMID 15268403 DOI: 10.1063/1.1637033 |
0.217 |
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| 2002 |
Austin AJ, Frisch MJ, Montgomery JA, Petersson GA. An overlap criterion for selection of core orbitals Theoretical Chemistry Accounts. 107: 180-186. DOI: 10.1007/S00214-001-0310-1 |
0.217 |
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| 2011 |
Trani F, Scalmani G, Zheng G, Carnimeo I, Frisch MJ, Barone V. Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. Journal of Chemical Theory and Computation. 7: 3304-13. PMID 26598164 DOI: 10.1021/Ct200461Y |
0.215 |
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| 2016 |
Janesko BG, Wiberg KB, Scalmani G, Frisch MJ. Electron Delocalization Range in Atoms and on Molecular Surfaces. Journal of Chemical Theory and Computation. PMID 27284687 DOI: 10.1021/Acs.Jctc.6B00343 |
0.214 |
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| 1998 |
Petersson GA, Malick DK, Wilson WG, Ochterski JW, Montgomery JA, Frisch MJ. Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry Journal of Chemical Physics. 109: 10570-10579. DOI: 10.1063/1.477794 |
0.213 |
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| 2020 |
Petersson GA, Frisch MJ, Dobek F, Zulueta B. Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional. The Journal of Physical Chemistry. A. PMID 33232148 DOI: 10.1021/acs.jpca.0c05940 |
0.213 |
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| 2023 |
Liao C, Kasper JM, Jenkins AJ, Yang P, Batista ER, Frisch MJ, Li X. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. Jacs Au. 3: 358-367. PMID 36873704 DOI: 10.1021/jacsau.2c00659 |
0.213 |
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| 2011 |
Izmaylov AF, Mendive-Tapia D, Bearpark MJ, Robb MA, Tully JC, Frisch MJ. Nonequilibrium Fermi golden rule for electronic transitions through conical intersections. The Journal of Chemical Physics. 135: 234106. PMID 22191863 DOI: 10.1063/1.3667203 |
0.213 |
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| 2021 |
Zheng J, Frisch MJ. Re-integration with anchor points algorithm for ab initio molecular dynamics. The Journal of Chemical Physics. 155: 074106. PMID 34418935 DOI: 10.1063/5.0051079 |
0.212 |
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| 2007 |
Improta R, Scalmani G, Frisch MJ, Barone V. Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach. The Journal of Chemical Physics. 127: 074504. PMID 17718617 DOI: 10.1063/1.2757168 |
0.212 |
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| 2022 |
Liu A, Chow M, Wildman A, Frisch MJ, Hammes-Schiffer S, Li X. Simultaneous Optimization of Nuclear-Electronic Orbitals. The Journal of Physical Chemistry. A. PMID 36154137 DOI: 10.1021/acs.jpca.2c05172 |
0.212 |
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| 2006 |
Petersson GA, Malick DK, Frisch MJ, Braunstein M. The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit. The Journal of Chemical Physics. 125: 44107. PMID 16942134 DOI: 10.1063/1.2212930 |
0.211 |
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| 2015 |
Ranasinghe DS, Frisch MJ, Petersson GA. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar. The Journal of Chemical Physics. 143: 214110. PMID 26646872 DOI: 10.1063/1.4935972 |
0.211 |
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| 2010 |
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. Electronic transition energies: A study of the performance of a large range of single reference density functional and wave function methods on valence and rydberg states compared to experiment Journal of Chemical Theory and Computation. 6: 370-383. DOI: 10.1021/ct9005129 |
0.211 |
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| 1996 |
Frisch MJ, Trucks GW, Cheeseman JR. Systematic model chemistries based on density functional theory: Comparison with traditional models and with experiment Theoretical and Computational Chemistry. 4: 679-707. DOI: 10.1016/S1380-7323(96)80100-2 |
0.21 |
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| 2017 |
Janesko BG, Proynov E, Kong J, Scalmani G, Frisch MJ. Practical Density Functionals Beyond the Overdelocalization-Underbinding Zero-Sum Game. The Journal of Physical Chemistry Letters. PMID 28837338 DOI: 10.1021/Acs.Jpclett.7B02023 |
0.21 |
|
| 1992 |
Wong MW, Wiberg KB, Frisch MJ. Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution. An ab initio SCRF study Journal of the American Chemical Society. 114: 1645-1652. DOI: 10.1021/Ja00031A017 |
0.209 |
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| 2017 |
Bulik IW, Frisch MJ, Vaccaro PH. Vibrational self-consistent field theory using optimized curvilinear coordinates. The Journal of Chemical Physics. 147: 044110. PMID 28764364 DOI: 10.1063/1.4995440 |
0.209 |
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| 2015 |
Janesko BG, Scalmani G, Frisch MJ. Quantifying solvated electrons' delocalization. Physical Chemistry Chemical Physics : Pccp. 17: 18305-17. PMID 25994586 DOI: 10.1039/C5Cp01967B |
0.207 |
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| 2006 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies Chemical Physics Letters. 421: 272-276. DOI: 10.1016/J.Cplett.2006.01.068 |
0.207 |
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| 2011 |
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. Oscillator Strength: How Does TDDFT Compare to EOM-CCSD? Journal of Chemical Theory and Computation. 7: 456-66. PMID 26596165 DOI: 10.1021/Ct100662N |
0.207 |
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| 2011 |
Hratchian HP, Frisch MJ. Integrating steepest-descent reaction pathways for large molecules. The Journal of Chemical Physics. 134: 204103. PMID 21639420 DOI: 10.1063/1.3593456 |
0.207 |
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| 2004 |
Stephens PJ, McCann DM, Butkus E, Stoncius S, Cheeseman JR, Frisch MJ. Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones. The Journal of Organic Chemistry. 69: 1948-58. PMID 15058939 DOI: 10.1021/Jo0357061 |
0.206 |
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| 2006 |
Prabhakar R, Vreven T, Frisch MJ, Morokuma K, Musaev DG. Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study. The Journal of Physical Chemistry. B. 110: 13608-13. PMID 16821888 DOI: 10.1021/Jp0619181 |
0.206 |
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| 1995 |
Wong MW, Wiberg KB, Frisch MJ. Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models Journal of Computational Chemistry. 16: 385-394. DOI: 10.1002/Jcc.540160312 |
0.206 |
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| 2008 |
Mennucci B, Caricato M, Ingrosso F, Cappelli C, Cammi R, Tomasi J, Scalmani G, Frisch MJ. How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media. The Journal of Physical Chemistry. B. 112: 414-23. PMID 18004838 DOI: 10.1021/Jp076138M |
0.205 |
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| 2017 |
Zheng J, Frisch MJ. Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians. Journal of Chemical Theory and Computation. PMID 29045137 DOI: 10.1021/acs.jctc.7b00719 |
0.204 |
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| 2006 |
Deng W, Cheeseman JR, Frisch MJ. Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence. Journal of Chemical Theory and Computation. 2: 1028-37. PMID 26633062 DOI: 10.1021/ct600110u |
0.204 |
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| 2024 |
Li H, Brémond E, Sancho-García JC, Pérez-Jiménez ÁJ, Scalmani G, Frisch MJ, Adamo C. Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem. Physical Chemistry Chemical Physics : Pccp. PMID 38384253 DOI: 10.1039/d3cp06141h |
0.204 |
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| 2008 |
Hall KF, Vreven T, Frisch MJ, Bearpark MJ. Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181. Journal of Molecular Biology. 383: 106-21. PMID 18721811 DOI: 10.1016/j.jmb.2008.08.007 |
0.203 |
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| 2015 |
Goings JJ, Ding F, Frisch MJ, Li X. Stability of the complex generalized Hartree-Fock equations. The Journal of Chemical Physics. 142: 154109. PMID 25903868 DOI: 10.1063/1.4918561 |
0.203 |
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| 2023 |
Brothers EN, Bengali AA, Scalmani G, Janesko BG, Verma P, Truhlar DG, Frisch MJ. Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The Journal of Physical Chemistry. A. PMID 37939355 DOI: 10.1021/acs.jpca.3c04838 |
0.202 |
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| 2020 |
Scalmani G, Frisch MJ, Janesko BG. Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients. The Journal of Chemical Physics. 153: 164101. PMID 33138421 DOI: 10.1063/5.0026269 |
0.202 |
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| 2014 |
Goings JJ, Caricato M, Frisch MJ, Li X. Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations. The Journal of Chemical Physics. 141: 164116. PMID 25362281 DOI: 10.1063/1.4898709 |
0.2 |
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| 2022 |
Breslin JM, Frisch MJ, Petersson GA. Improved Geometries and Frequencies with the PFD-3B DFT Method. The Journal of Physical Chemistry. A. PMID 35998668 DOI: 10.1021/acs.jpca.2c03401 |
0.2 |
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| 1998 |
Wiberg KB, Stratmann RE, Frisch MJ. A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone Chemical Physics Letters. 297: 60-64. DOI: 10.1016/S0009-2614(98)01119-1 |
0.199 |
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| 2007 |
Jacquemin D, Perpète EA, Medved' M, Scalmani G, Frisch MJ, Kobayashi R, Adamo C. First hyperpolarizability of polymethineimine with long-range corrected functionals. The Journal of Chemical Physics. 126: 191108. PMID 17523788 DOI: 10.1063/1.2741246 |
0.198 |
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| 2011 |
Caricato M, Trucks GW, Frisch MJ. Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. Journal of Chemical Theory and Computation. 7: 909-914. PMID 26606341 DOI: 10.1021/ct100636a |
0.197 |
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| 1996 |
Burant JC, Scuseria GE, Frisch MJ. A linear scaling method for Hartree–Fock exchange calculations of large molecules The Journal of Chemical Physics. 105: 8969-8972. DOI: 10.1063/1.472627 |
0.197 |
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| 2024 |
Li H, Mansoori Kermani M, Ottochian A, Crescenzi O, Janesko BG, Truhlar DG, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society. PMID 38413362 DOI: 10.1021/jacs.3c12713 |
0.195 |
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| 2005 |
Stephens PJ, McCann DM, Cheeseman JR, Frisch MJ. Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations? Chirality. 17: S52-64. PMID 15747317 DOI: 10.1002/Chir.20109 |
0.194 |
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| 2024 |
Cheeseman JR, Frisch MJ, Keiderling TA. Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 313: 124097. PMID 38457873 DOI: 10.1016/j.saa.2024.124097 |
0.194 |
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| 2011 |
Caricato M, Scalmani G, Frisch MJ. Brueckner doubles coupled cluster method with the polarizable continuum model of solvation. The Journal of Chemical Physics. 134: 244113. PMID 21721618 DOI: 10.1063/1.3604560 |
0.193 |
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| 2014 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C. Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. Journal of Chemical Theory and Computation. 10: 5577-85. PMID 26583240 DOI: 10.1021/Ct500868S |
0.192 |
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| 2018 |
Janesko BG, Scalmani G, Frisch MJ. Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density Molecular Physics. 117: 1226-1241. DOI: 10.1080/00268976.2018.1535673 |
0.191 |
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| 2020 |
Hu H, Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. Relativistic Two-Component Multi-Reference Configuration Interaction Method with Tunable Correlation Space. Journal of Chemical Theory and Computation. PMID 32275418 DOI: 10.1021/Acs.Jctc.9B01290 |
0.191 |
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| 1995 |
Devlin FJ, Finley JW, Stephens PJ, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields: A comparison of local, nonlocal, and hybrid density functionals Journal of Physical Chemistry. 99: 16883-16902. DOI: 10.1021/J100046A014 |
0.191 |
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| 2001 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ. Calculation of optical rotation using density functional theory Journal of Physical Chemistry A. 105: 5356-5371. DOI: 10.1021/Jp0105138 |
0.19 |
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| 2000 |
Petersson GA, Frisch MJ. A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit The Journal of Physical Chemistry A. 104: 2183-2190. DOI: 10.1021/JP991947U |
0.19 |
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| 2018 |
Maschietto F, Campetella M, Frisch MJ, Scalmani G, Adamo C, Ciofini I. How are the charge transfer descriptors affected by the quality of the underpinning electronic density? Journal of Computational Chemistry. PMID 29322526 DOI: 10.1002/Jcc.25144 |
0.189 |
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| 2006 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I, Adamo C. Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. The Journal of Chemical Physics. 125: 164324. PMID 17092090 DOI: 10.1063/1.2361290 |
0.189 |
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| 2009 |
Barnes EC, Petersson GA, Montgomery JA, Frisch MJ, Martin JM. Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory. Journal of Chemical Theory and Computation. 5: 2687-93. PMID 26631782 DOI: 10.1021/Ct900260G |
0.188 |
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| 2002 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes. Chirality. 14: 288-96. PMID 11968068 DOI: 10.1002/Chir.10039 |
0.188 |
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| 2023 |
Kermani MM, Li H, Ottochian A, Crescenzi O, Janesko BG, Scalmani G, Frisch MJ, Ciofini I, Adamo C, Truhlar DG. Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. The Journal of Physical Chemistry Letters. 6522-6531. PMID 37449565 DOI: 10.1021/acs.jpclett.3c01309 |
0.187 |
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| 1993 |
Johnson BG, Frisch MJ. Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives Chemical Physics Letters. 216: 133-140. DOI: 10.1016/0009-2614(93)E1238-C |
0.185 |
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| 1996 |
Stratmann R, Scuseria GE, Frisch MJ. Achieving linear scaling in exchange-correlation density functional quadratures Chemical Physics Letters. 257: 213-223. DOI: 10.1016/0009-2614(96)00600-8 |
0.185 |
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| 2009 |
Frisch M, Scalmani G, Vreven T, Zheng G. Analytic second derivatives for semiempirical models based on MNDO Molecular Physics. 107: 881-887. DOI: 10.1080/00268970802676057 |
0.184 |
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| 2002 |
Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S, Stephens PJ. Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules Journal of Physical Chemistry A. 106: 6102-6113. DOI: 10.1021/Jp020124T |
0.184 |
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| 1994 |
Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields The Journal of Physical Chemistry. 98: 11623-11627. DOI: 10.1021/J100096A001 |
0.184 |
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| 2020 |
Janesko BG, Verma P, Scalmani G, Frisch MJ, Truhlar DG. M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases. The Journal of Physical Chemistry Letters. PMID 32208727 DOI: 10.1021/Acs.Jpclett.0C00549 |
0.183 |
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| 2015 |
Janesko BG, Scalmani G, Frisch MJ. Quantifying Electron Delocalization in Electrides. Journal of Chemical Theory and Computation. PMID 26652208 DOI: 10.1021/Acs.Jctc.5B00993 |
0.183 |
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| 2007 |
Bearpark MJ, Ogliaro F, Vreven T, Boggio-Pasqua M, Frisch MJ, Larkin SM, Robb MA. CASSCF calculations for excited states of large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations Aip Conference Proceedings. 963: 583-585. DOI: 10.1063/1.2836147 |
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| 2011 |
Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: Vertical excitation model Chemical Science. 2: 2143-2161. DOI: 10.1039/C1Sc00313E |
0.182 |
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| 1985 |
Frisch MJ, Liu B, Binkley J, Schaefer HF, Miller WH. Further theoretical examination of the F + H2 entrance channel barrier Chemical Physics Letters. 114: 1-5. DOI: 10.1016/0009-2614(85)85042-9 |
0.18 |
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| 2010 |
Rostov IV, Amos RD, Kobayashi R, Scalmani G, Frisch MJ. Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP. The Journal of Physical Chemistry. B. 114: 5547-55. PMID 20369810 DOI: 10.1021/jp911329g |
0.179 |
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| 2009 |
Caricato M, Trucks GW, Frisch MJ. On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches. The Journal of Chemical Physics. 131: 174104. PMID 19894995 DOI: 10.1063/1.3255990 |
0.179 |
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| 2010 |
Scalmani G, Frisch MJ. Continuous surface charge polarizable continuum models of solvation. I. General formalism. The Journal of Chemical Physics. 132: 114110. PMID 20331284 DOI: 10.1063/1.3359469 |
0.179 |
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| 1999 |
Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies The Journal of Chemical Physics. 110: 2822-2827. DOI: 10.1063/1.477924 |
0.178 |
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| 2017 |
Egidi F, Sun S, Goings JJ, Scalmani G, Frisch MJ, Li X. Two-Component Non-Collinear Time-Dependent Spin Density Functional Theory for the Excited States Calculations. Journal of Chemical Theory and Computation. PMID 28481542 DOI: 10.1021/Acs.Jctc.7B00104 |
0.176 |
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| 2000 |
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ. Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence Journal of Physical Chemistry A. 104: 1039-1046. DOI: 10.1021/Jp993424S |
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| 2019 |
Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG. M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. Journal of Chemical Theory and Computation. PMID 31381338 DOI: 10.1021/Acs.Jctc.9B00411 |
0.176 |
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| 2014 |
Lipparini F, Scalmani G, Lagardère L, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. The Journal of Chemical Physics. 141: 184108. PMID 25399133 DOI: 10.1063/1.4901304 |
0.174 |
|
| 2010 |
Liang W, Wang H, Hung J, Li X, Frisch MJ. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate. Journal of Chemical Theory and Computation. 6: 2034-9. PMID 26615932 DOI: 10.1021/Ct100214X |
0.171 |
|
| 2018 |
Bulik IW, Frisch MJ, Vaccaro PH. Fixed--Node, Importance--Sampling Diffusion Monte Carlo for vibrational structure with accurate and compact trial states. Journal of Chemical Theory and Computation. PMID 29466664 DOI: 10.1021/Acs.Jctc.8B00016 |
0.171 |
|
| 2020 |
Ottochian A, Morgillo C, Ciofini I, Frisch MJ, Scalmani G, Adamo C. Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. Journal of Computational Chemistry. PMID 32073175 DOI: 10.1002/Jcc.26170 |
0.17 |
|
| 2006 |
Gustavsson T, Bányász A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R. Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. Journal of the American Chemical Society. 128: 607-19. PMID 16402849 DOI: 10.1021/Ja056181S |
0.17 |
|
| 2019 |
Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. A Variational Relativistic Two-Component Complete Active Space Self-Consistent Field Method. Journal of Chemical Theory and Computation. PMID 31018093 DOI: 10.1021/Acs.Jctc.9B00011 |
0.17 |
|
| 2013 |
Bulik IW, Scalmani G, Frisch MJ, Scuseria GE. Noncollinear density functional theory having proper invariance and local torque properties Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.035117 |
0.166 |
|
| 2011 |
Cheeseman JR, Frisch MJ. Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities. Journal of Chemical Theory and Computation. 7: 3323-34. PMID 26598166 DOI: 10.1021/ct200507e |
0.166 |
|
| 1996 |
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ. Prediction of vibrational circular dichroism spectra using density functional theory: Camphor and fenchone Journal of the American Chemical Society. 118: 6327-6328. DOI: 10.1021/Ja961219+ |
0.166 |
|
| 2005 |
Hasegawa JY, Takata K, Miyahara T, Neya S, Frisch MJ, Nakatsuji H. Excited states of porphyrin isomers and porphycene derivatives: a SAC-CI study. The Journal of Physical Chemistry. A. 109: 3187-200. PMID 16833648 DOI: 10.1021/Jp0403801 |
0.164 |
|
| 2010 |
Caricato M, Trucks GW, Frisch MJ. A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices. Journal of Chemical Theory and Computation. 6: 1966-70. PMID 26615925 DOI: 10.1021/ct100111w |
0.164 |
|
| 2005 |
Fermann JT, Moniz T, Kiowski O, McIntire TJ, Auerbach SM, Vreven T, Frisch MJ. Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations. Journal of Chemical Theory and Computation. 1: 1232-9. PMID 26631667 DOI: 10.1021/Ct0501203 |
0.164 |
|
| 2006 |
Deng W, Vreven T, Frisch MJ, Wiberg KB. Application of the ONIOM method to enantioselective deprotonation in the presence of spartein Journal of Molecular Structure: Theochem. 775: 93-99. DOI: 10.1016/J.Theochem.2006.07.022 |
0.162 |
|
| 2004 |
Scalmani G, Barone V, Kudin KN, Pomelli CS, Scuseria GE, Frisch MJ. Achieving linear-scaling computational cost for the polarizable continuum model of solvation Theoretical Chemistry Accounts. 111: 90-100. DOI: 10.1007/S00214-003-0527-2 |
0.162 |
|
| 1976 |
Onak T, Leach JB, Anderson S, Frisch MJ, Marynick D. NMR coupling, hybrid orbital character, and bond distances in boron hydrides Journal of Magnetic Resonance (1969). 23: 237-248. DOI: 10.1016/0022-2364(76)90205-5 |
0.161 |
|
| 2011 |
Lipparini F, Scalmani G, Mennucci B, Frisch MJ. Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations. Journal of Chemical Theory and Computation. 7: 610-7. PMID 26596295 DOI: 10.1021/Ct1005906 |
0.16 |
|
| 2007 |
Jacquemin D, Perpète EA, Assfeld X, Scalmani G, Frisch MJ, Adamo C. The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study Chemical Physics Letters. 438: 208-212. DOI: 10.1016/J.Cplett.2007.03.008 |
0.159 |
|
| 1999 |
Biedermann PU, Cheeseman JR, Frisch MJ, Schurig V, Gutman I, Agranat I. Conformational spaces and absolute configurations of chiral fluorinated inhalation anaesthetics. A theoretical study Journal of Organic Chemistry. 64: 3878-3884. DOI: 10.1021/Jo9821325 |
0.156 |
|
| 2014 |
Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. The Journal of Physical Chemistry Letters. 5: 953-8. PMID 26270973 DOI: 10.1021/Jz5002506 |
0.155 |
|
| 1985 |
Frisch MJ, Scheiner AC, Schaefer HF, Binkley JS. The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation The Journal of Chemical Physics. 82: 4194-4198. DOI: 10.1063/1.448861 |
0.154 |
|
| 2014 |
Ding F, Goings JJ, Frisch MJ, Li X. Ab initio non-relativistic spin dynamics. The Journal of Chemical Physics. 141: 214111. PMID 25481133 DOI: 10.1063/1.4902884 |
0.154 |
|
| 1992 |
Wong MW, Wiberg KB, Frisch MJ. Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid Journal of the American Chemical Society. 114: 523-529. DOI: 10.1021/Ja00028A019 |
0.154 |
|
| 2003 |
Ruud K, Stephens PJ, Devlin FJ, Taylor PR, Cheeseman JR, Frisch MJ. Coupled-cluster calculations of optical rotation Chemical Physics Letters. 373: 606-614. DOI: 10.1016/S0009-2614(03)00667-5 |
0.154 |
|
| 2000 |
Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VII. Use of the minimum population localization method Journal of Chemical Physics. 112: 6532-6542. DOI: 10.1063/1.481224 |
0.154 |
|
| 2013 |
Rusakov AA, Frisch MJ, Scuseria GE. Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals. The Journal of Chemical Physics. 139: 114110. PMID 24070282 DOI: 10.1063/1.4821352 |
0.153 |
|
| 2009 |
Zheng G, Lundberg M, Jakowski J, Vreven T, Frisch MJ, Morokuma K. Implementation and benchmark tests of the DFTB method and its application in the ONIOM method International Journal of Quantum Chemistry. 109: 1841-1854. DOI: 10.1002/Qua.22002 |
0.153 |
|
| 2012 |
May JW, Lehner JD, Frisch MJ, Li X. Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method. Journal of Chemical Theory and Computation. 8: 5175-9. PMID 26593207 DOI: 10.1021/Ct300702V |
0.152 |
|
| 1991 |
Wong MW, Wiberg KB, Frisch M. Hartree-Fock second derivatives and electric field properties in a solvent reaction field: Theory and application The Journal of Chemical Physics. 95: 8991-8998. DOI: 10.1063/1.461230 |
0.151 |
|
| 2006 |
Li X, Frisch MJ. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method. Journal of Chemical Theory and Computation. 2: 835-9. PMID 26626690 DOI: 10.1021/Ct050275A |
0.15 |
|
| 2014 |
Thompson LM, Lasoroski A, Champion PM, Sage JT, Frisch MJ, van Thor JJ, Bearpark MJ. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. Journal of Chemical Theory and Computation. 10: 751-66. PMID 26580050 DOI: 10.1021/Ct400664P |
0.15 |
|
| 2014 |
Janesko BG, Scalmani G, Frisch MJ. Practical auxiliary basis implementation of Rung 3.5 functionals. The Journal of Chemical Physics. 141: 034103. PMID 25053297 DOI: 10.1063/1.4887085 |
0.149 |
|
| 2004 |
Wiberg KB, Wang YG, Vaccaro PH, Cheeseman JR, Trucks G, Frisch MJ. Optical activity of 1-butene, butane, and related hydrocarbons Journal of Physical Chemistry A. 108: 32-38. DOI: 10.1021/Jp030361B |
0.148 |
|
| 2024 |
Liao C, Hoyer CE, Banerjee Ghosh R, Jenkins AJ, Knecht S, Frisch MJ, Li X. Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF. The Journal of Physical Chemistry. A. 128: 2498-2506. PMID 38489510 DOI: 10.1021/acs.jpca.3c08031 |
0.147 |
|
| 2021 |
Jenkins AJ, Hu H, Lu L, Frisch MJ, Li X. Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra. Journal of Chemical Theory and Computation. PMID 34908414 DOI: 10.1021/acs.jctc.1c00564 |
0.147 |
|
| 2005 |
Wilson SM, Wiberg KB, Cheeseman JR, Frisch MJ, Vaccaro PH. Nonresonant optical activity of isolated organic molecules. The Journal of Physical Chemistry. A. 109: 11752-64. PMID 16366625 DOI: 10.1021/Jp054283Z |
0.146 |
|
| 2010 |
Liang W, Chapman CT, Frisch MJ, Li X. Geometry Optimization with Multilayer Methods Using Least-Squares Minimization. Journal of Chemical Theory and Computation. 6: 3352-7. PMID 26617089 DOI: 10.1021/Ct100453X |
0.146 |
|
| 2009 |
Lundberg M, Kawatsu T, Vreven T, Frisch MJ, Morokuma K. Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis. Journal of Chemical Theory and Computation. 5: 222-34. PMID 26609836 DOI: 10.1021/Ct800457G |
0.145 |
|
| 2012 |
Scalmani G, Frisch MJ. A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation. Journal of Chemical Theory and Computation. 8: 2193-6. PMID 26588951 DOI: 10.1021/ct300441z |
0.145 |
|
| 2017 |
Determan JJ, Poole K, Scalmani G, Frisch MJ, Janesko BG, Wilson AK. Comparative Study of Non-Hybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry. Journal of Chemical Theory and Computation. PMID 28877436 DOI: 10.1021/Acs.Jctc.7B00809 |
0.145 |
|
| 2003 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Bortolini O, Besse P. Determination of absolute configuration using ab initio calculation of optical rotation. Chirality. 15: S57-64. PMID 12884375 DOI: 10.1002/Chir.10270 |
0.14 |
|
| 2002 |
Devlin FJ, Stephens PJ, Osterle C, Wiberg KB, Cheeseman JR, Frisch MJ. Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate. The Journal of Organic Chemistry. 67: 8090-6. PMID 12423137 DOI: 10.1021/Jo020225N |
0.137 |
|
| 2009 |
Izmaylov AF, Tully JC, Frisch MJ. Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of Arabidopsis thaliana. The Journal of Physical Chemistry. A. 113: 12276-84. PMID 19863135 DOI: 10.1021/Jp900357F |
0.136 |
|
| 2012 |
Austin A, Petersson GA, Frisch MJ, Dobek FJ, Scalmani G, Throssell K. A density functional with spherical atom dispersion terms Journal of Chemical Theory and Computation. 8: 4989-5007. DOI: 10.1021/ct300778e |
0.131 |
|
| 2014 |
Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach Journal of Physical Chemistry Letters. 5: 953-958. DOI: 10.1021/jz5002506 |
0.129 |
|
| 2007 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation Chemical Physics Letters. 448: 3-6. DOI: 10.1016/J.Cplett.2007.09.074 |
0.129 |
|
| 1992 |
Frisch M, Ragazos IN, Robb MA, Bernhard Schlegel H. An evaluation of three direct MC-SCF procedures Chemical Physics Letters. 189: 524-528. DOI: 10.1016/0009-2614(92)85244-5 |
0.127 |
|
| 2002 |
Müller T, Wiberg KB, Vaccaro PH, Cheeseman JR, Frisch MJ. Cavity ring-down polarimetry (CRDP): Theoretical and experimental characterization Journal of the Optical Society of America B: Optical Physics. 19: 125-141. DOI: 10.1364/Josab.19.000125 |
0.125 |
|
| 1992 |
Wiberg KB, Hadad CM, LePage TJ, Breneman CM, Frisch MJ. Analysis of the effect of electron correlation on charge density distributions The Journal of Physical Chemistry. 96: 671-679. DOI: 10.1021/J100181A030 |
0.123 |
|
| 1986 |
Frisch MJ, Yamaguchi Y, Gaw JF, Schaefer HF, Binkley JS. Analytic Raman intensities from molecular electronic wave functions The Journal of Chemical Physics. 84: 531-532. DOI: 10.1063/1.450121 |
0.122 |
|
| 1986 |
Yamaguchi Y, Frisch M, Gaw J, Schaefer HF, Binkley JS. Erratum: Analytic evaluation and basis set dependence of intensities of infrared spectra [J. Chem. Phys. 84, 2262 (1986)] The Journal of Chemical Physics. 85: 6251-6251. DOI: 10.1063/1.451862 |
0.121 |
|
| 2007 |
Tomasi J, Cancès E, Pomelli CS, Caricato M, Scalmani G, Frisch MJ, Cammi R, Basilevsky MV, Chuev GN, Mennucci B. Modern Theories of Continuum Models Continuum Solvation Models in Chemical Physics: From Theory to Applications. 1-123. DOI: 10.1002/9780470515235.ch1 |
0.118 |
|
| 1995 |
Wiberg KB, Cheeseman JR, Ochterski JW, Frisch MJ. Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions Journal of the American Chemical Society. 117: 6535-6543. DOI: 10.1021/JA00129A018 |
0.116 |
|
| 1998 |
Stratmann RE, Scuseria GE, Frisch MJ. Density functional study of the infrared vibrational spectra of C70 Journal of Raman Spectroscopy. 29: 483-487. DOI: 10.1002/(Sici)1097-4555(199806)29:6<483::Aid-Jrs268>3.0.Co;2-Q |
0.115 |
|
| 2003 |
Petersson GA, Zhong S, Montgomery JA, Frisch MJ. On the optimization of gaussian basis sets Journal of Chemical Physics. 118: 1101-1109. DOI: 10.1063/1.1516801 |
0.113 |
|
| 1993 |
Frisch MJ, Johnson BG, Gill PM, Fox DJ, Nobes RH. An improved criterion for evaluating the efficiency of two-electron integral algorithms Chemical Physics Letters. 206: 225-228. DOI: 10.1016/0009-2614(93)85545-Y |
0.112 |
|
| 2010 |
Caricato M, Scalmani G, Trucks GW, Frisch MJ. Coupled cluster calculations in solution with the polarizable continuum model of solvation Journal of Physical Chemistry Letters. 1: 2369-2373. DOI: 10.1021/jz1007593 |
0.108 |
|
| 2009 |
Barnes EC, Petersson GA, Montgomery JA, Frisch MJ, Martin JML. Unrestricted coupled cluster and Brueckner doubles variations of W1 theory Journal of Chemical Theory and Computation. 5: 2687-2693. DOI: 10.1021/ct900260g |
0.106 |
|
| 2000 |
Wiberg KB, Clifford S, Jorgensen WL, Frisch MJ. Origin of the inversion of the acidity order for haloacetic acids on going from the gas phase to solution Journal of Physical Chemistry A. 104: 7625-7628. DOI: 10.1021/Jp000944A |
0.104 |
|
| 2010 |
FORESMAN JB, WONG MW, WIBERG KB, FRISCH MJ. ChemInform Abstract: Theoretical Investigation of the Rotational Barrier in Allyl and 1,1,3, 3-Tetramethylallyl Ions. Cheminform. 24: no-no. DOI: 10.1002/chin.199329040 |
0.104 |
|
| 1986 |
Binkley J, Frisch MJ, Schaefer HF. Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study Chemical Physics Letters. 126: 1-6. DOI: 10.1016/0009-2614(86)85106-5 |
0.1 |
|
| 2009 |
Del Bene JE, Frisch MJ. An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+ International Journal of Quantum Chemistry. 36: 371-380. DOI: 10.1002/QUA.560360841 |
0.098 |
|
| 1986 |
Yamaguchi Y, Frisch M, Gaw J, Schaefer HF, Binkley JS. Analytic evaluation and basis set dependence of intensities of infrared spectra The Journal of Chemical Physics. 84: 2262-2278. DOI: 10.1063/1.450389 |
0.097 |
|
| 2010 |
WONG MW, WIBERG KB, FRISCH MJ. ChemInform Abstract: Solvent Effects. Part 3. Tautomeric Equilibria of Formamide and 2- Pyridone in the Gas Phase and Solution. An ab initio SCRF Study. Cheminform. 23: no-no. DOI: 10.1002/chin.199226044 |
0.097 |
|
| 2009 |
Frisch MJ, Del Bene JE. The electronic structure and electrostatics of nitrous oxide International Journal of Quantum Chemistry. 36: 363-369. DOI: 10.1002/QUA.560360840 |
0.094 |
|
| 1993 |
Foresman JB, Wong MW, Wiberg KB, Frisch MJ. Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions Journal of the American Chemical Society. 115: 2220-2226. DOI: 10.1021/ja00059a017 |
0.092 |
|
| 2003 |
Klene M, Robb MA, Blancafort L, Frisch MJ. A new efficient approach to the direct restricted active space self-consistent field method Journal of Chemical Physics. 119: 713-728. DOI: 10.1063/1.1578620 |
0.089 |
|
| 1986 |
Frisch MJ, Del Bene JE, Binkley JS, Schaefer HF. Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2 The Journal of Chemical Physics. 84: 2279-2289. DOI: 10.1063/1.450390 |
0.085 |
|
| 2006 |
Vreven T, Byun KS, Komáromi I, Dapprich S, Montgomery JA, Morokuma K, Frisch MJ. Combining quantum mechanics methods with molecular mechanics methods in ONIOM Journal of Chemical Theory and Computation. 2: 815-826. DOI: 10.1021/ct050289g |
0.084 |
|
| 1986 |
YAMAGUCHI Y, FRISCH MJ, LEE TJ, SCHAEFER HFI, BINKLEY JS. ChemInform Abstract: Analytic Evaluation of IR Intensities and Polarizabilities by Two-Configuration SCF Wave Functions Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198639044 |
0.082 |
|
| 1996 |
Cheeseman JR, Trucks GW, Keith TA, Frisch MJ. A comparison of models for calculating nuclear magnetic resonance shielding tensors The Journal of Chemical Physics. 104: 5497-5509. DOI: 10.1063/1.471789 |
0.082 |
|
| 2000 |
Sosa C, Scalmani G, Gomperts R, Frisch M. Ab initio quantum chemistry on a ccNUMA architecture using openMP. III Parallel Computing. 26: 843-856. DOI: 10.1016/S0167-8191(00)00015-6 |
0.08 |
|
| 2011 |
Scalmani G, Frisch MJ. Comment on "A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach" [J. Chem. Phys. 133, 244111 (2010)]. The Journal of Chemical Physics. 134: 117101; author reply. PMID 21428670 DOI: 10.1063/1.3567489 |
0.08 |
|
| 2002 |
Greenberg M, Lewis D, Frisch M. Local and interregional economic analysis of large US Department of Energy waste management projects. Waste Management (New York, N.Y.). 22: 643-55. PMID 12214976 DOI: 10.1016/S0956-053X(01)00047-2 |
0.08 |
|
| 2000 |
Klene M, Robb MA, Frisch MJ, Celani P. Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF Journal of Chemical Physics. 113: 5653-5665. DOI: 10.1063/1.1290014 |
0.08 |
|
| 1998 |
Sosa CP, Ochterski J, Carpenter J, Frisch MJ. Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II Journal of Computational Chemistry. 19: 1053-1063. DOI: 10.1002/(SICI)1096-987X(19980715)19:9<1053::AID-JCC6>3.0.CO;2-P |
0.079 |
|
| 2014 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C. Computational protocol for modeling thermochromic molecular crystals: Salicylidene aniline as a case study Journal of Chemical Theory and Computation. 10: 5577-5585. DOI: 10.1021/ct500868s |
0.077 |
|
| 1985 |
Frisch MJ, Schaefer HF, Binkley JS. Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide The Journal of Physical Chemistry. 89: 2192-2194. DOI: 10.1021/J100257A011 |
0.076 |
|
| 2023 |
Saller M, Nagengast N, Frisch M, Fuss FK. A Review of Biomechanical and Physiological Effects of Using Poles in Sports. Bioengineering (Basel, Switzerland). 10. PMID 37106684 DOI: 10.3390/bioengineering10040497 |
0.074 |
|
| 2011 |
Antony J, Rendell AP, Yang R, Trucks G, Frisch MJ. Modelling the runtime of the gaussian computational chemistry application and assessing the impacts of microarchitectural variations Procedia Computer Science. 4: 281-291. DOI: 10.1016/j.procs.2011.04.030 |
0.067 |
|
| 1986 |
Yamaguchi Y, Frisch MJ, Lee TJ, Schaefer HF, Binkley JS. Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions Theoretica Chimica Acta. 69: 337-352. DOI: 10.1007/BF00527708 |
0.064 |
|
| 1996 |
Yamamoto N, Vreven T, Robb MA, Frisch MJ, Bernhard Schlegel H. A direct derivative MC-SCF procedure Chemical Physics Letters. 250: 373-378. DOI: 10.1016/0009-2614(96)00027-9 |
0.063 |
|
| 1991 |
Wong MW, Frisch MJ, Wiberg KB. Solvent effects. 1. The mediation of electrostatic effects by solvents Journal of the American Chemical Society. 113: 4776-4782. DOI: 10.1021/Ja00013A010 |
0.063 |
|
| 1995 |
Wiberg KB, Keith TA, Frisch MJ, Murcko M. Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios The Journal of Physical Chemistry. 99: 9072-9079. DOI: 10.1021/J100022A019 |
0.06 |
|
| 2016 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach Journal of Computational Chemistry. DOI: 10.1002/jcc.24282 |
0.06 |
|
| 2020 |
Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. Correction to "Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method". Journal of Chemical Theory and Computation. PMID 32275151 DOI: 10.1021/Acs.Jctc.0C00317 |
0.058 |
|
| 2011 |
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. Oscillator strength: How does TDDFT compare to EOM-CCSD? Journal of Chemical Theory and Computation. 7: 456-466. DOI: 10.1021/ct100662n |
0.048 |
|
| 2011 |
Lipparini F, Scalmani G, Mennucci B, Frisch MJ. Self-consistent field and polarizable continuum model: A new strategy of solution for the coupled equations Journal of Chemical Theory and Computation. 7: 610-617. DOI: 10.1021/ct1005906 |
0.047 |
|
| 1986 |
GORDON MS, GANO DR, BINKLEY JS, FRISCH MJ. ChemInform Abstract: Thermal Decomposition of Silane Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198634022 |
0.042 |
|
| 2009 |
Yamamura J, Schnackenburg B, Kooijmann H, Frisch M, Hecher K, Adam G, Wedegärtner U. High resolution MR imaging of the fetal heart with cardiac triggering: a feasibility study in the sheep fetus. European Radiology. 19: 2383-90. PMID 19430796 DOI: 10.1007/s00330-009-1420-8 |
0.036 |
|
| 2010 |
Wedegärtner U, Kooijman H, Yamamura J, Frisch M, Weber C, Buchert R, Huff A, Hecher K, Adam G. In vivo MRI measurement of fetal blood oxygen saturation in cardiac ventricles of fetal sheep: a feasibility study. Magnetic Resonance in Medicine : Official Journal of the Society of Magnetic Resonance in Medicine / Society of Magnetic Resonance in Medicine. 64: 32-41. PMID 20572133 DOI: 10.1002/mrm.22344 |
0.033 |
|
| 2002 |
Greenberg M, Lowrie K, Mayer H, Frisch M. External Stakeholders' Influence on the DOE's Long-Term Stewardship Programs Federal Facilities Environmental Journal. 13: 65-75. DOI: 10.1002/Ffej.10024 |
0.033 |
|
| 1972 |
Frisch MJ. Remarks on algorithm 352 [S22], algorithm 385 [S13], algorithm 392 [D3] Communications of the Acm. 15: 1074. DOI: 10.1145/361598.361914 |
0.026 |
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| 2011 |
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Yamamura J, Kopp I, Frisch M, Fischer R, Valett K, Hecher K, Adam G, Wedegärtner U. Cardiac MRI of the fetal heart using a novel triggering method: initial results in an animal model. Journal of Magnetic Resonance Imaging : Jmri. 35: 1071-6. PMID 22246623 DOI: 10.1002/jmri.23541 |
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Buhle P, Frisch M. A Shared Authority: Essays on the Craft and Meaning of Oral and Public History. The Journal of American History. 78: 629. DOI: 10.2307/2079542 |
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