| Year |
Citation |
Score |
| 2020 |
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267 |
0.428 |
|
| 2014 |
Tyagi R, Zhang Z, Pitzer RM. Electronic spectrum of the UO and UO(+) molecules. The Journal of Physical Chemistry. A. 118: 11758-67. PMID 25325820 DOI: 10.1021/Jp505722Y |
0.446 |
|
| 2014 |
Zimmerman SC, Pitzer RM. Isaiah Shavitt: Computational chemistry pioneer Theoretical Chemistry Accounts. 133: 1-7. DOI: 10.1007/S00214-014-1488-3 |
0.337 |
|
| 2012 |
Pitzer RM. Atomic self-consistent-field program by the basis set expansion method: Columbus version Computer Physics Communications. DOI: 10.1016/J.Cpc.2012.02.009 |
0.339 |
|
| 2011 |
Mrozik MK, Pitzer RM. Effect of electron correlation on the Pa atom energy levels and electron coupling Theoretical Chemistry Accounts. 129: 555-559. DOI: 10.1007/S00214-011-0897-9 |
0.368 |
|
| 2011 |
Lischka H, Müller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R. Columbus-a program system for advanced multireference theory calculations Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 191-199. DOI: 10.1002/Wcms.25 |
0.397 |
|
| 2010 |
Horvath S, Pitzer RM, McCoy AB. Theoretical investigations of the time-resolved photodissociation dynamics of IBr(-). The Journal of Physical Chemistry. A. 114: 11337-46. PMID 20712343 DOI: 10.1021/Jp1051529 |
0.321 |
|
| 2009 |
Beck EV, Brozell SR, Blaudeau JP, Burggraf LW, Pitzer RM. Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+). The Journal of Physical Chemistry. A. 113: 12626-31. PMID 19888778 DOI: 10.1021/Jp9049846 |
0.428 |
|
| 2009 |
Pradhan AK, Nahar SN, Montenegro M, Yu Y, Zhang HL, Sur C, Mrozik M, Pitzer RM. Resonant X-ray enhancement of the Auger effect in high-Z atoms, molecules, and nanoparticles: potential biomedical applications. The Journal of Physical Chemistry. A. 113: 12356-63. PMID 19888772 DOI: 10.1021/Jp904977Z |
0.31 |
|
| 2008 |
Pradhan A, Nahar S, Montenegro M, Sur C, Mrozik M, Pitzer R, Silver E, Yu Y. SU-GG-J-167: Resonant X-Ray Irradiation of High-Z Nanoparticles for Cancer Theranostics Medical Physics. 35: 2718-2718. DOI: 10.1118/1.2961716 |
0.308 |
|
| 2007 |
Sioutis I, Stakhursky VL, Pitzer RM, Miller TA. Jahn-Teller and related effects in the silver trimer. II: vibrational analysis of the A 2E"-X 2E' electronic transition. The Journal of Chemical Physics. 126: 124309. PMID 17411125 DOI: 10.1063/1.2430704 |
0.357 |
|
| 2007 |
Sioutis I, Stakhursky VL, Pitzer RM, Miller TA. Jahn-Teller and related effects in the silver trimer. I. The ab initio calculation of spectroscopically observable parameters for the X 2E' and A 2E" electronic states. The Journal of Chemical Physics. 126: 124308. PMID 17411124 DOI: 10.1063/1.2430703 |
0.405 |
|
| 2006 |
Sioutis I, Pitzer RM. Theoretical investigation of the binding energies of the iodide ion and xenon atom with decaborane. The Journal of Physical Chemistry. A. 110: 12528-34. PMID 17091960 DOI: 10.1021/Jp064437Q |
0.342 |
|
| 2004 |
Pitzer RM. Relativistic Electronic Structure Theory, Part 2: Applications Edited by Peter Schwerdtfeger (The University of Auckland). Elsevier: Amsterdam. 2004. xvi + 788 pp. $305.00. ISBN 0-444-51299-3. Journal of the American Chemical Society. 126: 13875-13875. DOI: 10.1021/Ja0409356 |
0.321 |
|
| 2001 |
Lischka H, Shepard R, Pitzer RM, Shavitt I, Dallos M, Müller T, Szalay PG, Seth M, Kedziora GS, Yabushita S, Zhang Z. High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density Physical Chemistry Chemical Physics. 3: 664-673. DOI: 10.1039/B008063M |
0.382 |
|
| 2001 |
Wang Q, Pitzer RM. Structure and spectra of UO2F2 and its hydrated species Journal of Physical Chemistry A. 105: 8370-8375. DOI: 10.1021/Jp004009Z |
0.416 |
|
| 2000 |
Matsika S, Pitzer RM. Electronic Spectrum of the NpO22+ and NpO2+ Ions Journal of Physical Chemistry A. 104: 4064-4068. DOI: 10.1021/Jp993767Q |
0.379 |
|
| 2000 |
Matsika S, Pitzer RM, Reed DT. Intensities in the spectra of actinyl ions. Journal of Physical Chemistry A. 104: 11983-11992. DOI: 10.1021/Jp002580S |
0.413 |
|
| 2000 |
Tilson JL, Ermler WC, Pitzer RM. Parallel spin-orbit coupled configuration interaction Computer Physics Communications. 128: 128-138. DOI: 10.1016/S0010-4655(00)00061-8 |
0.33 |
|
| 1999 |
Grow DT, Pitzer RM. Theoretical calculation of the structure and spectra of lithium oxides Journal of Chemical Physics. 67: 4019-4026. DOI: 10.1063/1.435430 |
0.419 |
|
| 1999 |
Zhang Z, Pitzer RM. Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion Journal of Physical Chemistry A. 103: 6880-6886. DOI: 10.1021/Jp991867Q |
0.406 |
|
| 1999 |
Yabushita S, Zhang Z, Pitzer RM. Spin-Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin-Orbit Operators Journal of Physical Chemistry A. 103: 5791-5800. DOI: 10.1021/Jp9901242 |
0.359 |
|
| 1998 |
Matsika S, Pitzer RM. Spin−Orbit Splittings in Mg+−Neutral Complexes Journal of Physical Chemistry A. 102: 1652-1656. DOI: 10.1021/Jp980032X |
0.326 |
|
| 1996 |
Tuan DF, Pitzer RM. Electronic structures of C{sub 28}H{sub 4} and HF@C{sub 28}H{sub 4} and their ions. SCF calculations The Journal of Physical Chemistry. 100: 6277-6283. DOI: 10.1021/Jp952805C |
0.325 |
|
| 1996 |
Zhao K, Pitzer RM. Electronic Structure of C28, Pa@C28, and U@C28 The Journal of Physical Chemistry. 100: 4798-4802. DOI: 10.1021/Jp9525649 |
0.37 |
|
| 1995 |
Tuan DF, Pitzer RM. Electronic Structure of Hf@C28 and Its Ions. 1. SCF Calculations The Journal of Physical Chemistry. 99: 15069-15073. DOI: 10.1021/J100024A018 |
0.365 |
|
| 1994 |
Blaudeau J, Ross RB, Pitzer RM, Mougenot P, Benard M. Ab Initio Calculations of Dirhenium Complexes Using Relativistic Effective Core Potentials The Journal of Physical Chemistry. 98: 7123-7127. DOI: 10.1021/J100080A005 |
0.36 |
|
| 1994 |
Chang AHH, Zhao K, Ermler WC, Pitzer RM. Electronic structure of actinocenes and actinofullerenes Journal of Alloys and Compounds. 213: 191-195. DOI: 10.1016/0925-8388(94)90902-4 |
0.405 |
|
| 1993 |
Häussermann U, Dolg M, Stoll H, Preuss H, Schwerdtfeger P, Pitzer RM. Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials: All-electron and pseudopotential benchmark calculations for Hg, HgH and their cations Molecular Physics. 78: 1211-1224. DOI: 10.1080/00268979300100801 |
0.427 |
|
| 1993 |
Dolg M, Stoll H, Preuss H, Pitzer RM. Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials The Journal of Physical Chemistry. 97: 5852-5859. DOI: 10.1021/J100124A012 |
0.414 |
|
| 1991 |
Chang AHH, Ermler WC, Pitzer RM. The ground and excited states of C60M and C60M + (M = O, F, K, Ca, Mn, Cs, Ba, La, Eu, U) The Journal of Chemical Physics. 94: 5004-5010. DOI: 10.1063/1.460535 |
0.388 |
|
| 1991 |
Pitzer RM, Winter NW. Spin‐orbit (core) and core potential integrals International Journal of Quantum Chemistry. 40: 773-780. DOI: 10.1002/Qua.560400606 |
0.363 |
|
| 1990 |
Ross RB, Kern CW, Pitzer RM, Ermler WC, Winter NW. Ab initio properties of electronic states of Be69 Journal of Physical Chemistry. 94: 7771-7774. DOI: 10.1021/J100383A006 |
0.443 |
|
| 1989 |
Chang AHH, Pitzer RM. Electronic structure and spectra of uranocene Journal of the American Chemical Society. 111: 2500-2507. DOI: 10.1021/Ja00189A022 |
0.419 |
|
| 1989 |
Kotzian M, Rösch N, Pitzer RM, Zerner MC. A spin-orbit interaction enhanced INDO/S-CI technique: applications to main group and transition metal heteronuclear diatomic molecules Chemical Physics Letters. 160: 168-174. DOI: 10.1016/0009-2614(89)87577-3 |
0.39 |
|
| 1988 |
Pitzer RM, Winter NW. Electronic-structure methods for heavy-atom molecules The Journal of Physical Chemistry. 92: 3061-3063. DOI: 10.1021/J100322A011 |
0.42 |
|
| 1988 |
Ermler WC, Ross RB, Kern CW, Pitzer RM, Winter NW. Selected properties of beryllium clusters in ab initio model approximations The Journal of Physical Chemistry. 92: 3042-3046. DOI: 10.1021/J100322A006 |
0.422 |
|
| 1987 |
Ross RB, Ermler WC, Pitzer RM, Kern CW. AB initio calculations on electronic states of be51 and be57 clusters Chemical Physics Letters. 134: 115-120. DOI: 10.1016/0009-2614(87)87105-1 |
0.421 |
|
| 1986 |
Murphy R, Schaefer HF, Nobes RH, Radom L, Pitzer RM. The equilibrium geometry of f* In its ground electronic state. A simple example of the effects of symmetry breaking on an observable molecular property International Reviews in Physical Chemistry. 5: 229-237. DOI: 10.1080/01442358609353387 |
0.356 |
|
| 1986 |
Scamehorn CA, Hermiller SM, Pitzer RM. Electronic structure of polyhedral alkanes Journal of Chemical Physics. 84: 833-837. DOI: 10.1063/1.450583 |
0.333 |
|
| 1986 |
Scamehorn CA, Hermiller SM, Pitzer RM. Electronic Structure of Polyhedral Alkanes Cheminform. 17. DOI: 10.1002/Chin.198619075 |
0.334 |
|
| 1985 |
Ermler WC, Kern CW, Pitzer RM, Winter NW. Ab initio calculations on electronic states of Be13 The Journal of Chemical Physics. 84: 3937-3943. DOI: 10.1063/1.450104 |
0.436 |
|
| 1984 |
Lee TJ, Fox DJ, Schaefer HF, Pitzer RM. Analytic second derivatives for Renner–Teller potential energy surfaces. Examples of the five distinct cases The Journal of Chemical Physics. 81: 356-361. DOI: 10.1063/1.447313 |
0.362 |
|
| 1982 |
Auster SB, Pitzer RM, Platz MS. Excitation energies in trimethylenemethane derivatives Journal of the American Chemical Society. 104: 3812-3815. DOI: 10.1021/Ja00378A006 |
0.302 |
|
| 1982 |
Pitzer RM, Goddard JD, Schaefer HF. Bis(cyclobutadiene)nickel: geometrical and electronic structure Cheminform. 13. DOI: 10.1002/Chin.198201075 |
0.336 |
|
| 1981 |
Castro SCd, Schaefer HF, Pitzer RM. Electronic structure of the N4+ molecular ion Journal of Chemical Physics. 74: 550-558. DOI: 10.1063/1.440808 |
0.368 |
|
| 1981 |
Pitzer RM, Goddard JD, Schaefer HF. Bis(cyclobutadiene)nickel: geometrical and electronic structure Journal of the American Chemical Society. 103: 5681-5685. DOI: 10.1021/Ja00409A009 |
0.336 |
|
| 1980 |
Pitzer RM, Schaefer HFI. CONFORMATIONAL PREFERENCES AND ELECTRONIC STRUCTURES OF BIS (η2-ETHENE)NICKEL(0) AND TRIS(η2-ETHENE)NICKEL(0) Cheminform. 11. DOI: 10.1002/Chin.198009056 |
0.313 |
|
| 1979 |
Hood DM, Pitzer RM, Schaefer HF. Electronic structure of homoleptic transition metal hydrides: TiH4, VH4, CrH4, MnH4, FeH4, CoH4, and NiH4 Journal of Chemical Physics. 71: 705-712. DOI: 10.1063/1.438357 |
0.412 |
|
| 1979 |
Yates JH, Pitzer RM. Molecular and electronic structures of transition metal trifluorides Journal of Chemical Physics. 70: 4049-4055. DOI: 10.1063/1.438027 |
0.439 |
|
| 1979 |
Pitzer RM, Schaefer HF. Conformational preferences and electronic structures of bis (.eta.2-ethene)nickel(0) and tris(.eta.2-ethene)nickel(0) Journal of the American Chemical Society. 101: 7176-7183. DOI: 10.1021/Ja00518A009 |
0.314 |
|
| 1979 |
White WP, Pitzer RM, Weldon Mathews C, Dunning TH. The electronic states of carbon monofluoride. Rydberg states Journal of Molecular Spectroscopy. 75: 318-326. DOI: 10.1016/0022-2852(79)90125-5 |
0.381 |
|
| 1979 |
Dunning TH, White WP, Pitzer RM, Mathews CW. The electronic states of carbon monofluoride. Low-lying valence states Journal of Molecular Spectroscopy. 75: 297-317. DOI: 10.1016/0022-2852(79)90124-3 |
0.413 |
|
| 1979 |
Yates JH, Pitzer RM. Molecular And Electronic Structures Of Transition Metal Trifluorides Cheminform. 10. DOI: 10.1002/Chin.197934005 |
0.318 |
|
| 1976 |
Hsu H, Davidson ER, Pitzer RM. An SCF method for hole states Journal of Chemical Physics. 65: 609-613. DOI: 10.1063/1.433118 |
0.339 |
|
| 1976 |
Hsu H, Peterson C, Pitzer RM. Calculations On The Permanganate Ion In The Ground And Excited States Journal of Chemical Physics. 64: 791-795. DOI: 10.1063/1.432225 |
0.37 |
|
| 1975 |
Winter NW, Pitzer RM. Theoretical description of the diimide molecule Journal of Chemical Physics. 62: 1269-1275. DOI: 10.1063/1.430641 |
0.405 |
|
| 1974 |
Power JD, Pitzer RM. Inequalities For Electron Repulsion Integrals Chemical Physics Letters. 24: 478-483. DOI: 10.1016/0009-2614(74)80159-4 |
0.319 |
|
| 1973 |
Pitzer RM. Electron repulsion integrals and symmetry adapted charge distributions Journal of Chemical Physics. 59: 3308-3312. DOI: 10.1063/1.1680474 |
0.313 |
|
| 1973 |
Bowers MJT, Pitzer RM. Bond orbital analysis of the hydrogen bond in the linear water dimer The Journal of Chemical Physics. 59: 163-166. DOI: 10.1063/1.1679787 |
0.334 |
|
| 1973 |
Pitzer RM. Contribution of atomic orbital integrals to symmetry orbital integrals Journal of Chemical Physics. 58: 3111-3112. DOI: 10.1063/1.1679625 |
0.323 |
|
| 1973 |
Winter NW, Ermler WC, Pitzer RM. An algorithm for the use of symmetry in molecular self-consistent-field calculations Chemical Physics Letters. 19: 179-182. DOI: 10.1016/0009-2614(73)85048-1 |
0.332 |
|
| 1972 |
Dunning TH, Pitzer RM, Aung SOE. Near hartree-fock calculations on the ground state of the water molecule: Energies, ionization potentials, geometry, force constants, and one-electron properties The Journal of Chemical Physics. 57: 5044-5051. DOI: 10.1063/1.1678187 |
0.427 |
|
| 1970 |
Pitzer RM, Merrifield DP. Minimum Basis Wavefunctions for Water Journal of Chemical Physics. 52: 4782-4787. DOI: 10.1063/1.1673712 |
0.391 |
|
| 1968 |
Sovers OJ, Kern CW, Pitzer RM, Karplus M. Bond‐Function Analysis of Rotational Barriers: Ethane The Journal of Chemical Physics. 49: 2592-2599. DOI: 10.1063/1.1670458 |
0.366 |
|
| 1968 |
Aung S, Pitzer RM, Chan SI. Approximate Hartree–Fock Wavefunctions, One‐Electron Properties, and Electronic Structure of the Water Molecule The Journal of Chemical Physics. 49: 2071-2080. DOI: 10.1063/1.1670368 |
0.408 |
|
| 1967 |
Pitzer RM. Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set Journal of Chemical Physics. 46: 4871-4875. DOI: 10.1063/1.1840649 |
0.385 |
|
| 1967 |
Pitzer RM. Calculation of the Barrier to Internal Rotation in Ethane with Improved Exponential Wavefunctions Journal of Chemical Physics. 47: 965-967. DOI: 10.1063/1.1712063 |
0.399 |
|
| 1966 |
Flygare WH, Pochan JM, Kerley GI, Caves T, Karplus M, Aung S, Pitzer RM, Chan SI. Calculation of one-electron properties for the formaldehyde molecule with the LCAO MO SCF function of Foster and Boys. The Journal of Chemical Physics. 45: 2793-8. PMID 5920351 DOI: 10.1063/1.1728027 |
0.368 |
|
| 1963 |
Pitzer RM, Lipscomb WN. Calculation of the Barrier to Internal Rotation in Ethane Journal of Chemical Physics. 39: 1995-2004. DOI: 10.1063/1.1734572 |
0.394 |
|
| 1963 |
Stevens RM, Pitzer RM, Lipscomb WN. Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule Journal of Chemical Physics. 38: 550-560. DOI: 10.1063/1.1733693 |
0.305 |
|
| 1962 |
Pitzer RM, Kern CW, Lipscomb WN. Evaluation of Molecular Integrals by Solid Spherical Harmonic Expansions Journal of Chemical Physics. 37: 267-274. DOI: 10.1063/1.1701315 |
0.301 |
|
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