Record 1 of 37

Author(s): Gonzales, JM; Allen, WD; Schaefer, HF

Title: Model identity S(N)2 reactions CH3X+X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (46): 10613-10628 NOV 24 2005


Record 2 of 37

Author(s): Csaszar, AG; Czako, G; Furtenbacher, T; Tennyson, J; Szalay, V; Shirin, SV; Zobov, NF; Polyansky, OL

Title: On equilibrium structures of the water molecule

Source: JOURNAL OF CHEMICAL PHYSICS, 122 (21): Art. No. 214305 JUN 1 2005


Record 3 of 37

Author(s): Ruden, TA; Helgaker, T; Jorgensen, P; Olsen, J

Title: Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N-2, F-2, and CO

Source: JOURNAL OF CHEMICAL PHYSICS, 121 (12): 5874-5884 SEP 22 2004


Record 4 of 37

Author(s): Ruden, TA; Taylor, PR; Helgaker, T

Title: Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method

Source: JOURNAL OF CHEMICAL PHYSICS, 119 (4): 1951-1960 JUL 22 2003


Record 5 of 37

Author(s): Forslund, LE; Kaltsoyannis, N

Title: Why is the F-2 bond so weak? A bond energy decomposition analysis

Source: NEW JOURNAL OF CHEMISTRY, 27 (7): 1108-1114 2003


Record 6 of 37

Author(s): Skorobogatov, GA; Dymov, BP; Tschuikow-Roux, EP

Title: Molecular, thermodynamic, and kinetic parameters of chloromethanes and chloromethyl radicals: Ab initio calculations

Source: RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 73 (2): 218-228 FEB 2003


Record 7 of 37

Author(s): Gonzales, JM; Pak, C; Cox, RS; Allen, WD; Schaefer, HF; Csaszar, AG; Tarczay, G

Title: Definitive ab initio studies of model S(N)2 reactions CH3X+F- (X = F, Cl, CN, OH, SH, NH2, PH2)

Source: CHEMISTRY-A EUROPEAN JOURNAL, 9 (10): 2173-2192 MAY 23 2003


Record 8 of 37

Author(s): Csaszar, AG; Leininger, ML; Szalay, V

Title: The standard enthalpy of formation of CH2

Source: JOURNAL OF CHEMICAL PHYSICS, 118 (23): 10631-10642 JUN 15 2003


Record 9 of 37

Author(s): Yu, L; Srinivas, GN; Schwartz, M

Title: Scale factors for C=O vibrational frequencies in organometallic complexes

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 625: 215-220 MAY 5 2003


Record 10 of 37

Author(s): Csaszar, AG; Leininger, ML; Burcat, A

Title: Enthalpy of formation of (2)Pi(3/2) SH

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 107 (12): 2061-2065 MAR 27 2003


Record 11 of 37

Author(s): Czinki, E; Csaszar, AG

Title: Conformers of gaseous proline

Source: CHEMISTRY-A EUROPEAN JOURNAL, 9 (4): 1008-1019 FEB 17 2003


Record 12 of 37

Author(s): Valeev, EF; Sherrill, CD

Title: The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation

Source: JOURNAL OF CHEMICAL PHYSICS, 118 (9): 3921-3927 MAR 1 2003


Record 13 of 37

Author(s): Tarczay, G; Csaszar, AG; Klopper, W; Quiney, HM

Title: Anatomy of relativistic energy corrections in light molecular systems

Source: MOLECULAR PHYSICS, 99 (21): 1769-1794 NOV 2001


Record 14 of 37

Author(s): Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG

Title: Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies

Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 22 (13): 1306-1314 OCT 2001


Record 15 of 37

Author(s): van Mourik, T; Harris, GJ; Polyansky, OL; Tennyson, J; Csaszar, AG; Knowles, PJ

Title: Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system

Source: JOURNAL OF CHEMICAL PHYSICS, 115 (8): 3706-3718 AUG 22 2001


Record 16 of 37

Author(s): Tarczay, G; Csaszar, AG; Polyansky, OL; Tennyson, J

Title: Ab initio rovibrational spectroscopy of hydrogen sulfide

Source: JOURNAL OF CHEMICAL PHYSICS, 115 (3): 1229-1242 JUL 15 2001


Record 17 of 37

Author(s): Sattelmeyer, KW; Schaefer, HF; Stanton, JF

Title: The equilibrium structure of the ammonium radical Rydberg ground state

Source: JOURNAL OF CHEMICAL PHYSICS, 114 (22): 9863-9865 JUN 8 2001


Record 18 of 37

Author(s): Martin, JML; Sundermann, A; Fast, PL; Truhlar, DG

Title: Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies

Source: JOURNAL OF CHEMICAL PHYSICS, 113 (4): 1348-1358 JUL 22 2000


Record 19 of 37

Author(s): Baer, R

Title: Ab initio computation of forces and molecular spectroscopic constants using plane waves based auxiliary field Monte Carlo with application to N-2

Source: JOURNAL OF CHEMICAL PHYSICS, 113 (2): 473-476 JUL 8 2000


Record 20 of 37

Author(s): Aarset, K; Csaszar, AG; Sibert, EL; Allen, WD; Schaefer, HF; Klopper, W; Noga, J

Title: Anharmonic force field, vibrational energies, and barrier to inversion of SiH3-

Source: JOURNAL OF CHEMICAL PHYSICS, 112 (9): 4053-4063 MAR 1 2000


Record 21 of 37

Author(s): Tarczay, G; Csaszar, AG; Klopper, W; Szalay, V; Allen, WD; Schaefer, HF

Title: The barrier to linearity of water

Source: JOURNAL OF CHEMICAL PHYSICS, 110 (24): 11971-11981 JUN 22 1999


Record 22 of 37

Author(s): Fast, PL; Truhlar, DG

Title: Simple approximation of-core-correlation effects on binding energies

Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (20): 3802-3803 MAY 20 1999


Record 23 of 37

Author(s): Kucharski, SA; Watts, JD; Bartlett, RJ

Title: Geometry and harmonic frequency of N-2 with coupled cluster methods that include connected quadruple excitations

Source: CHEMICAL PHYSICS LETTERS, 302 (3-4): 295-301 MAR 19 1999


Record 24 of 37

Author(s): Tschumper, GS; Kelty, MD; Schaefer, HF

Title: Subtle basis set effects on hydrogen bonded systems

Source: MOLECULAR PHYSICS, 96 (4): 493-504 FEB 20 1999


Record 25 of 37

Author(s): Nicklass, A; Peterson, KA

Title: Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials

Source: THEORETICAL CHEMISTRY ACCOUNTS, 100 (1-4): 103-111 DEC 1 1998


Record 26 of 37

Author(s): Bauschlicher, CW; Partridge, H

Title: Do bond functions help for the calculation of accurate bond energies?

Source: JOURNAL OF CHEMICAL PHYSICS, 109 (12): 4707-4712 SEP 22 1998


Record 27 of 37

Author(s): Van Huis, TJ; Leininger, ML; Sherrill, CD; Schaefer, HF

Title: Full configuration interaction energies, geometries, and quartic force fields of the nitrenium ion

Source: COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 63 (8): 1107-1142 AUG 1998


Record 28 of 37

Author(s): Klopper, W; Helgaker, T

Title: Extrapolation to the limit of a complete basis set for electronic structure calculations on the N-2 molecule

Source: THEORETICAL CHEMISTRY ACCOUNTS, 99 (4): 265-271 JUN 1998


Record 29 of 37

Author(s): Csaszar, AG; Allen, WD; Schaefer, HF

Title: In pursuit of the ab initio limit for conformational energy prototypes

Source: JOURNAL OF CHEMICAL PHYSICS, 108 (23): 9751-9764 JUN 15 1998


Record 30 of 37

Author(s): Bailleux, S; Bogey, M; Demuynck, C; Destombes, JL; Liu, YY; Csaszar, AG

Title: Ab initio study and millimeter-wave spectroscopy of P2O

Source: JOURNAL OF CHEMICAL PHYSICS, 107 (20): 8317-8326 NOV 22 1997


Record 31 of 37

Author(s): Peterson, KA; Wilson, AK; Woon, DE; Dunning, TH

Title: Benchmark calculations with correlated molecular wave functions .12. Core correlation effects on the homonuclear diatomic molecules B-2-F-2

Source: THEORETICAL CHEMISTRY ACCOUNTS, 97 (1-4): 251-259 OCT 1997


Record 32 of 37

Author(s): Feller, D; Peterson, KA

Title: Hydrogen fluoride: A critical comparison of theoretical and experimental results

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 400: 69-92 JUL 10 1997


Record 33 of 37

Author(s): Peterson, KA; Dunning, TH

Title: The CO molecule: The role of basis set and correlation treatment in the calculation of molecular properties

Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 400: 93-117 JUL 10 1997


Record 34 of 37

Author(s): Nielsen, IMB; Allen, WD; Csaszar, AG; Schaefer, HF

Title: Toward resolution of the silicon dicarbide (SiC2) saga: Ab initio excursions in the web of polytopism

Source: JOURNAL OF CHEMICAL PHYSICS, 107 (4): 1195-1211 JUL 22 1997


Record 35 of 37

Author(s): Csaszar, AG; Mills, IM

Title: Vibrational energy levels of water

Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 53 (8): 1101-1122 JUL 30 1997


Record 36 of 37

Author(s): Scott, AP; Radom, L

Title: Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors

Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (41): 16502-16513 OCT 10 1996


Record 37 of 37

Author(s): Csaszar, AG

Title: Conformers of gaseous alpha-alanine

Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (9): 3541-3551 FEB 29 1996