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 |