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Record
1 of 33 |
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Author(s): Sancho-Garcia, JC; Cornil, J |
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Title: Anchoring the torsional
potential of biphenyl at the ab initio level: The role of basis set versus
correlation effects |
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Source: JOURNAL OF CHEMICAL THEORY AND
COMPUTATION, 1 (4): 581-589 JUL-AUG 2005 |
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Record
2 of 33 |
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Author(s): Csaszar, AG; Czako, G;
Furtenbacher, T; Tennyson, J; Szalay, V; Shirin, SV; Zobov, NF; Polyansky, OL |
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Title: On equilibrium structures of the
water molecule |
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Source: JOURNAL OF CHEMICAL PHYSICS, 122
(21): Art. No. 214305 JUN 1 2005 |
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Record
3 of 33 |
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Author(s): Bytautas, L; Ruedenberg, K |
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Title: Correlation energy extrapolation
by intrinsic scaling. IV. Accurate binding energies of the homonuclear
diatomic molecules carbon, nitrogen, oxygen and fluorine. |
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Source: JOURNAL OF CHEMICAL PHYSICS, 122
(15): Art. No. 154110 APR 15 2005 |
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Record
4 of 33 |
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Author(s): Goncalves, CP; Mohallem, JR |
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Title: A new algorithm to handle finite
nuclear mass effects in electronic calculations: The ISOTOPE program |
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Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 25 (14): 1736-1739 NOV 15 2004 |
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Record
5 of 33 |
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Author(s): Schuurman, MS; Muir, SR; Allen,
WD; Schaefer, HF |
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Title: Toward subchemical accuracy in
computational thermochemistry: Focal point analysis of the heat of formation
of NCO and [H,N,C,O] isomers |
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Source: JOURNAL OF CHEMICAL PHYSICS, 120
(24): 11586-11599 JUN 22 2004 |
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Record
6 of 33 |
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Author(s): Goncalves, CP; Mohallem, JR |
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Title: Self-consistent-field -
Hartree-Fock method with finite nuclear mass corrections |
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Source: THEORETICAL CHEMISTRY ACCOUNTS,
110 (6): 367-370 DEC 2003 |
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Record
7 of 33 |
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Author(s): Schofield, DP; Kjaergaard, HG |
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Title: Calculated OH-stretching and
HOH-bending vibrational transitions in the water dimer |
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Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 5 (15): 3100-3105 2003 |
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Record
8 of 33 |
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Author(s): Csaszar, AG; Leininger, ML;
Szalay, V |
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Title: The standard enthalpy of
formation of CH2 |
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Source: JOURNAL OF CHEMICAL PHYSICS, 118
(23): 10631-10642 JUN 15 2003 |
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Record
9 of 33 |
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Author(s): Valeev, EF; Allen, WD;
Hernandez, R; Sherrill, CD; Schaefer, HF |
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Title: On the accuracy limits of
orbital expansion methods: Explicit effects of k-functions on atomic and
molecular energies |
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Source: JOURNAL OF CHEMICAL PHYSICS, 118
(19): 8594-8610 MAY 15 2003 |
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Record
10 of 33 |
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Author(s): Kenny, JP; Allen, WD; Schaefer,
HF |
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Title: Complete basis set limit studies
of conventional and R12 correlation methods: The silicon dicarbide (SiC2)
barrier to linearity |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(16): 7353-7365 APR 22 2003 |
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Record
11 of 33 |
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Author(s): Valeev, EF; Sherrill, CD |
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Title: The diagonal Born-Oppenheimer
correction beyond the Hartree-Fock approximation |
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Source: JOURNAL OF CHEMICAL PHYSICS, 118
(9): 3921-3927 MAR 1 2003 |
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Record
12 of 33 |
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Author(s): Petraco, NDK; Allen, WD;
Schaefer, HF |
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Title: Fragmentation path for hydrogen
atom dissociation from methoxy radical |
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Source: JOURNAL OF CHEMICAL PHYSICS, 116
(23): 10229-10237 JUN 15 2002 |
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Record
13 of 33 |
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Author(s): Alijah, A; Duxbury, G |
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Title: Stretch-bender calculations of
the rovibronic energies in the (X)over-tilde(2)B(1) electronic ground state
of NH2 |
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Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 211 (1): 16-30 JAN 2002 |
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Record
14 of 33 |
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Author(s): Tschumper, GS; Leininger, ML;
Hoffman, BC; Valeev, EF; Schaefer, HF; Quack, M |
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Title: Anchoring the water dimer
potential energy surface with explicitly correlated computations and focal
point analyses |
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Source: JOURNAL OF CHEMICAL PHYSICS, 116
(2): 690-701 JAN 8 2002 |
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Record
15 of 33 |
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Author(s): Wesolowski, SS; Brinkmann, NR;
Valeev, EF; Schaefer, HF; Repasky, MP; Jorgensen, WL |
|
Title: Three- versus four-coordinate
phosphorus in the gas phase and in solution: Treacherous relative energies
for phosphine oxide and phosphinous acid |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 116
(1): 112-122 JAN 1 2002 |
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Record
16 of 33 |
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Author(s): Tarczay, G; Csaszar, AG;
Klopper, W; Quiney, HM |
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Title: Anatomy of relativistic energy
corrections in light molecular systems |
|
Source: MOLECULAR PHYSICS, 99 (21):
1769-1794 NOV 2001 |
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Record
17 of 33 |
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Author(s): Tennyson, J; Zobov, NF;
Williamson, R; Polyansky, OL; Bernath, PF |
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Title: Experimental energy levels of
the water molecule |
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Source: JOURNAL OF PHYSICAL AND CHEMICAL
REFERENCE DATA, 30 (3): 735-831 MAY-JUN 2001 |
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Record
18 of 33 |
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Author(s): Klopper, W; Samson, CCM;
Tarczay, G; Csaszar, AG |
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Title: Equilibrium inversion barrier of
NH3 from extrapolated coupled-cluster pair energies |
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Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 22 (13): 1306-1314 OCT 2001 |
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Record
19 of 33 |
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Author(s): Quiney, HM; Barletta, P;
Tarczay, G; Csaszar, AG; Polyansky, OL; Tennyson, J |
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Title: Two-electron relativistic
corrections to the potential energy surface and vibration-rotation levels of
water |
|
Source: CHEMICAL PHYSICS LETTERS, 344
(3-4): 413-420 AUG 24 2001 |
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Record
20 of 33 |
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Author(s): Tarczay, G; Csaszar, AG;
Polyansky, OL; Tennyson, J |
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Title: Ab initio rovibrational
spectroscopy of hydrogen sulfide |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(3): 1229-1242 JUL 15 2001 |
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Record
21 of 33 |
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Author(s): Csaszar, AG; Leininger, ML |
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Title: Scaled higher-order correlation
energies: In pursuit of the complete basis set full configuration interaction
limit |
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Source: JOURNAL OF CHEMICAL PHYSICS, 114
(13): 5491-5496 APR 1 2001 |
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Record
22 of 33 |
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Author(s): Klopper, W |
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Title: Highly accurate coupled-cluster
singlet and triplet pair energies from explicitly correlated calculations in
comparison with extrapolation techniques |
|
Source: MOLECULAR PHYSICS, 99 (6):
481-507 MAR 2001 |
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Record
23 of 33 |
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Author(s): Pyykko, P; Dyall, KG; Csazar,
AG; Tarczay, G; Polyansky, OL; Tennyson, J |
|
Title: Estimation of Lamb-shift effects
for molecules: Application to the rotation-vibration spectra of water |
|
Source: PHYSICAL REVIEW A, 63 (2): Art.
No. 024502 FEB 2001 |
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Record
24 of 33 |
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Author(s): Valeev, EF; Allen, WD; Schaefer,
HF; Csaszar, AG |
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Title: The second-order Moller-Plesset
limit for the barrier to linearity of water |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 114
(7): 2875-2878 FEB 15 2001 |
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Record
25 of 33 |
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Author(s): Garashchuk, S; Light, JC;
Rassolov, VA |
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Title: The diagonal Born-Oppenheimer
correction to molecular dynamical properties |
|
Source: CHEMICAL PHYSICS LETTERS, 333
(6): 459-464 JAN 26 2001 |
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Record
26 of 33 |
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Author(s): Paizs, B; Salvador, P; Csaszar,
AG; Duran, M; Suhai, S |
|
Title: Intermolecular bond lengths:
Extrapolation to the basis set limit on uncorrected and BSSE-corrected
potential energy hypersurfaces |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 22 (2): 196-207 JAN 30 2001 |
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Record
27 of 33 |
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Author(s): Tschumper, GS |
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Title: Chemically accurate
conformational energies for aziridine-2-carbonitrile |
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Source: JOURNAL OF CHEMICAL PHYSICS, 114
(1): 225-230 JAN 1 2001 |
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Record
28 of 33 |
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Author(s): Berger, R; Quack, M; Tschumper,
GS |
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Title: Electroweak quantum chemistry
for possible precursor molecules in the evolution of biomolecular
homochirality |
|
Source: HELVETICA CHIMICA ACTA, 83 (8):
1919-1950 2000 |
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Record
29 of 33 |
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Author(s): Baer, R |
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Title: Ab-initio molecular deformation
barriers using auxiliary-field quantum Monte Carlo with application to the
inversion barrier of water |
|
Source: CHEMICAL PHYSICS LETTERS, 324
(1-3): 101-107 JUN 30 2000 |
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Record
30 of 33 |
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Author(s): Tarczay, G; Csaszar, AG;
Leininger, ML; Klopper, W |
|
Title: The barrier to linearity of
hydrogen sulphide |
|
Source: CHEMICAL PHYSICS LETTERS, 322
(1-2): 119-128 MAY 12 2000 |
|
Record
31 of 33 |
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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
32 of 33 |
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Author(s): Kain, JS; Polyansky, OL;
Tennyson, J |
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Title: The ground-state potential
energy surface of water: barrier to linearity and its effect on the
vibration-rotation levels |
|
Source: CHEMICAL PHYSICS LETTERS, 317
(3-5): 365-371 FEB 4 2000 |
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Record
33 of 33 |
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Author(s): Klopper, W; Bak, KL; Jorgensen,
P; Olsen, J; Helgaker, T |
|
Title: Highly accurate calculations of
molecular electronic structure |
|
Source: JOURNAL OF PHYSICS B-ATOMIC
MOLECULAR AND OPTICAL PHYSICS, 32 (13): R103-R130 JUL 14 1999 |