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Title: Car-parrinello molecular
dynamics simulation of liquid formic acid |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
110 (6): 2188-2194 FEB 16 2006 |
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Author(s): Wheeler, SE; Yamaguchi, Y;
Schaefer, HF |
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Title: Protonated carbonyl sulfide:
Prospects for the spectroscopic observation of the elusive HSCO+ isomer |
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Source: JOURNAL OF CHEMICAL PHYSICS, 124
(4): Art. No. 044322 JAN 28 2006 |
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Author(s): Lau, KC; Ng, CY |
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Title: Accurate ab initio predictions
of ionization energies and heats of formation for the 2-propyl, phenyl, and
benzyl radicals |
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Source: JOURNAL OF CHEMICAL PHYSICS, 124
(4): Art. No. 044323 JAN 28 2006 |
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Author(s): Rinderspacher, BC; Schreiner, PR |
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Title: An Aufbau ansatz for geminal
functional theory |
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Source: JOURNAL OF CHEMICAL PHYSICS, 123
(21): Art. No. 214104 DEC 1 2005 |
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Author(s): Weldon, AJ; Vickrey, TL;
Tschumper, GS |
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Title: Intrinsic conformational
preferences of substituted cyclohexanes and tetrahydropyrans evaluated at the
CCSD(T) complete basis set limit: Implications for the anomeric effect |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (48): 11073-11079 DEC 8 2005 |
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Author(s): Gonzales, JM; Allen, WD;
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Title: Model identity S(N)2 reactions
CH3X+X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (46): 10613-10628 NOV 24 2005 |
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Author(s): Flores, JR; Gdanitz, RJ |
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Title: Accurately solving the
electronic Schrodinger equation of small atoms and molecules using explicitly
correlated (r(12)-)MR-CI. VIII. Valence excited states of methylene (CH2) |
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Source: JOURNAL OF CHEMICAL PHYSICS, 123
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Schlosser, G; Vekey, K; Solt, I; Csaszar, AG |
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Title: Mass spectrometric and
quantum-chemical study on the structure, stability, and chirality of
protonated serine dimers |
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Source: CHEMISTRY-A EUROPEAN JOURNAL, 11
(20): 5908-5916 OCT 7 2005 |
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Author(s): Zobov, NF; Shirin, SV;
Polyansky, OL; Tennyson, J; Coheur, PF; Bernath, PF; Carleer, M; Colin, R |
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Title: Monodromy in the water molecule |
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Source: CHEMICAL PHYSICS LETTERS, 414
(1-3): 193-197 OCT 3 2005 |
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Cocinero, EJ; Lopez, JC; Alonso, JL |
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Title: Coded amino acids in gas phase:
The shape of isoleucine |
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Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 127 (37): 12952-12956 SEP 21 2005 |
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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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Author(s): Schreiner, PR; Reisenauer, HP;
Sattelmeyer, KW; Allen, WD |
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Title: H-C-SiH3: Direct generation and
spectroscopic identification of ethylidene's cousin |
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Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 127 (35): 12156-12157 SEP 7 2005 |
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Author(s): Tarczay, G; Miller, TA; Czako,
G; Csaszar, AG |
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Title: Accurate ab initio determination
of spectroscopic and thermochemical properties of mono- and dichlorocarbenes |
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Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 7 (15): 2881-2893 2005 |
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Author(s): Hudaky, P; Perczel, A |
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Title: Toward direct determination of
conformations of protein building units from multidimensional NMR experiments
VI. Chemical shift analysis of his to gain 3D structure and protonation state
information |
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Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 26 (13): 1307-1317 OCT 2005 |
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Author(s): Lesarri, A; Cocinero, EJ; Lopez,
JC; Alonso, JL |
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Title: Gas-phase structure of
N,N-dimethylglycine |
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Source: CHEMPHYSCHEM, 6 (8): 1559-1566
AUG 12 2005 |
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Author(s): Yurchenko, SN; Thiel, W;
Carvajal, M; Lin, H; Jensen, P |
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Title: Rotation-vibration motion of
pyramidal XY3 molecules described in the Eckart frame: The calculation of
intensities with application to NH3 |
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Source: ADVANCES IN QUANTUM CHEMISTRY,
VOL 48, 48: 209-238 2005 |
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series title:
ADVANCES IN QUANTUM CHEMISTRY |
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Author(s): Lau, KC; Ng, CY |
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Title: Accurate ab initio predictions
of ionization energies of hydrocarbon radicals: CH2, CH3, C2H, C2H3, C2H5,
C3H3, and C3H5 |
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Source: JOURNAL OF CHEMICAL PHYSICS, 122
(22): Art. No. 224310 JUN 8 2005 |
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Author(s): Ruscic, B; Boggs, JE; Burcat, A;
Csaszar, AG; Demaison, J; Janoschek, R; Martin, JML; Morton, ML; Rossi, MJ;
Stanton, JF; Szalay, PG; Westmoreland, PR; Zabel, F; Berces, T |
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Title: IUPAC critical evaluation of
thermochemical properties of selected radicals. Part I |
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Source: JOURNAL OF PHYSICAL AND CHEMICAL
REFERENCE DATA, 34 (2): 573-656 JUN 2005 |
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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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20 of 124 |
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Author(s): Tasi, G; Szori, M; Csaszar, AG |
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Title: Semispectroscopic and
quantitative structure - Property relationship estimates of the equilibrium
and vibrationally averaged structure and dipole moment of 1-buten-3-yne |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (21): 4824-4828 JUN 2 2005 |
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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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Author(s): Kahn, K; Bruice, TC |
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Title: Focal-point conformational.
analysis of ethanol, propanol, and isopropanol |
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Source: CHEMPHYSCHEM, 6 (3): 487-495 MAR
2005 |
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Author(s): Schuurman, MS; Allen, WD;
Schleyer, PV; Schaefer, HF |
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Title: The highly anharmonic BH5
potential energy surface characterized in the ab initio limit |
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Source: JOURNAL OF CHEMICAL PHYSICS, 122
(10): Art. No. 104302 MAR 8 2005 |
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Author(s): Lynch, BJ; Zhao, Y; Truhlar, DG |
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Title: The 6-31B(d) basis set and the
BMC-QCISD and BMC-CCSD multicoefficient correlation methods |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (8): 1643-1649 MAR 3 2005 |
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Author(s): Pu, JZ; Truhlar, DG |
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Title: Benchmark calculations of
reaction energies, barrier heights, and transition-state geometries for
hydrogen abstraction from methanol by a hydrogen atom |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (5): 773-778 FEB 10 2005 |
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Author(s): Yurchenko, SN; Carvajalz, M;
Jensen, P; Lin, H; Zheng, JJ; Thiel, W |
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Title: Rotation-vibration motion of
pyramidal XY3 molecules described in the Eckart frame: Theory and application
to NH3 |
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Source: MOLECULAR PHYSICS, 103 (2-3):
359-378 JAN-FEB 2005 |
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Author(s): Rajamaki, T; Kallay, M; Noga, J;
Valiron, P; Halonen, L |
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Title: High excitations in
coupled-cluster series: vibrational energy levels of ammonia |
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Source: MOLECULAR PHYSICS, 102 (21-22):
2297-2310 NOV 10 2004 |
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Author(s): Anderson, JA; Crager, K;
Fedoroff, L; Tschumper, GS |
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Title: Anchoring the potential energy
surface of the cyclic water trimer |
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Source: JOURNAL OF CHEMICAL PHYSICS, 121
(22): 11023-11029 DEC 8 2004 |
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Author(s): Tajti, A; Szalay, PG; Csaszar,
AG; Kallay, M; Gauss, J; Valeev, EF; Flowers, BA; Vazquez, J; Stanton, JF |
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Title: HEAT: High accuracy extrapolated
ab initio thermochemistry |
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Source: JOURNAL OF CHEMICAL PHYSICS, 121
(23): 11599-11613 DEC 15 2004 |
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Record
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Author(s): Helgaker, T; Ruden, TA;
Jorgensen, P; Olsen, J; Klopper, W |
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Title: A priori calculation of
molecular properties to chemical accuracy |
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Source: JOURNAL OF PHYSICAL ORGANIC
CHEMISTRY, 17 (11): 913-933 NOV 2004 |
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Record
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Author(s): Wheeler, SE; Allen, WD;
Schaefer, HF |
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Title: Thermochemistry of disputed soot
formation intermediates C4H3 and C4H5 |
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Source: JOURNAL OF CHEMICAL PHYSICS, 121
(18): 8800-8813 NOV 8 2004 |
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Author(s): Lauvergnat, D; Nauts, A |
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Title: A harmonic adiabatic
approximation to calculate vibrational states of ammonia |
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Source: CHEMICAL PHYSICS, 305 (1-3):
105-113 OCT 25 2004 |
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Author(s): Allen, WD; Czinki, E; Csaszar,
AG |
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Title: Molecular structure of proline |
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Source: CHEMISTRY-A EUROPEAN JOURNAL, 10
(18): 4512-4517 SEP 20 2004 |
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Record
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Author(s): Pak, MV; Swalina, C; Webb, SP;
Hammes-Schiffer, S |
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Title: Application of the
nuclear-electronic orbital method to hydrogen transfer systems: multiple
centers and multiconfigurational wavefunctions |
|
Source: CHEMICAL PHYSICS, 304 (1-2):
227-236 Sp. Iss. SI SEP 13 2004 |
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Record
35 of 124 |
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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 |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 120
(24): 11586-11599 JUN 22 2004 |
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Record
36 of 124 |
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Author(s): Zahradnik, R; Sroubkova, L |
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Title: Estimates of quantum chemical
molecular characteristics for complete basis sets |
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Source: ISRAEL JOURNAL OF CHEMISTRY, 43
(3-4): 243-265 2003 |
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Author(s): Czinki, E; Csaszar, AG |
|
Title: On NMR isotropic chemical shift
surfaces of peptide models |
|
Source: JOURNAL OF MOLECULAR
STRUCTURE-THEOCHEM, 675 (1-3): 107-116 APR 30 2004 |
|
Record
38 of 124 |
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Author(s): Kahn, K; Bruice, TC |
|
Title: Systematic convergence of
energies with respect to basis set and treatment of electron correlation:
focal-point conformational analysis of methanol |
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Source: THEORETICAL CHEMISTRY ACCOUNTS,
111 (1): 18-24 FEB 2004 |
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Author(s): Lesarri, A; Cocinero, EJ; Lopez,
JC; Alonso, JL |
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Title: The shape of neutral valine |
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Source: ANGEWANDTE CHEMIE-INTERNATIONAL
EDITION, 43 (5): 605-610 2004 |
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Author(s): Rich, JR; Szpacenko, A; Palcic,
MM; Bundle, DR |
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Title: Glycosyltransferase-catalyzed
synthesis of thiooligosaccharides |
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Source: ANGEWANDTE CHEMIE-INTERNATIONAL
EDITION, 43 (5): 613-615 2004 |
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Author(s): Csaszar, AG; Szalay, V; Senent,
ML |
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Title: Ab initio torsional potential
and transition frequencies of acetaldehyde |
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Source: JOURNAL OF CHEMICAL PHYSICS, 120
(3): 1203-1207 JAN 15 2004 |
|
Record
42 of 124 |
|
Author(s): Palmer, MH; Camp, PJ |
|
Title: An ab initio study of vibration
and rotation effects in isocyanatomethane, isothiocyanatomethane and
azidomethane |
|
Source: MOLECULAR PHYSICS, 101 (20):
3053-3062 OCT 20 2003 |
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Record
43 of 124 |
|
Author(s): Leitner, DM; Levine, B;
Quenneville, J; Martinez, TJ; Wolynes, PG |
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Title: Quantum energy flow and
trans-stilbene photoisomerization: an example of a non-RRKM reaction |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (49): 10706-10716 DEC 11 2003 |
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44 of 124 |
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Author(s): Rico, JF; Lopez, R; Ema, I;
Ramirez, G |
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Title: Density and binding forces:
Rotational barrier of ethane |
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Source: JOURNAL OF CHEMICAL PHYSICS, 119
(23): 12251-12256 DEC 15 2003 |
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Author(s): Brinkmann, NR; Tschumper, GS;
Yan, G; Schaefer, HF |
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Title: An alternative mechanism for the
dimerization of formic acid |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (47): 10208-10216 NOV 27 2003 |
|
Record
46 of 124 |
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Author(s): Kallay, M; Gauss, J; Szalay, PG |
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Title: Analytic first derivatives for
general coupled-cluster and configuration interaction models |
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Source: JOURNAL OF CHEMICAL PHYSICS, 119
(6): 2991-3004 AUG 8 2003 |
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Record
47 of 124 |
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Author(s): Perczel, A; Fuzery, AK; Csaszar,
AG |
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Title: Toward direct determination of
conformations of protein building units from multidimensional NMR
experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a
model for polar side-chain containing peptides |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 24 (10): 1157-1171 JUL 30 2003 |
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Record
48 of 124 |
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Author(s): Rajamaki, T; Miani, A; Halonen,
L |
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Title: Six-dimensional ab initio
potential energy surfaces for H3O+ and NH3: Approaching the subwave number
accuracy for the inversion splittings |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(24): 10929-10938 JUN 22 2003 |
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Record
49 of 124 |
|
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 |
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Record
50 of 124 |
|
Author(s): Csaszar, AG; Leininger, ML;
Szalay, V |
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Title: The standard enthalpy of
formation of CH2 |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(23): 10631-10642 JUN 15 2003 |
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Record
51 of 124 |
|
Author(s): Uchimaru, T; Tsuzuki, S; Sugie,
M; Sekiya, A |
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Title: Gas-phase energy differences
between the Z and E rotamers and the rotational barrier heights of methyl
formate and trifluromethyl formate: an ab initio study |
|
Source: CHEMICAL PHYSICS LETTERS, 373
(1-2): 182-190 MAY 13 2003 |
|
Record
52 of 124 |
|
Author(s): Wolinski, K; Pulay, P |
|
Title: Second-order Moller-Plesset
calculations with dual basis sets |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(21): 9497-9503 JUN 1 2003 |
|
Record
53 of 124 |
|
Author(s): Valeev, EF; Allen, WD;
Hernandez, R; Sherrill, CD; Schaefer, HF |
|
Title: On the accuracy limits of
orbital expansion methods: Explicit effects of k-functions on atomic and
molecular energies |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(19): 8594-8610 MAY 15 2003 |
|
Record
54 of 124 |
|
Author(s): Kenny, JP; Allen, WD; Schaefer,
HF |
|
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 |
|
Record
55 of 124 |
|
Author(s): Rajamaki, T; Miani, A; Halonen,
L |
|
Title: Vibrational energy levels for
symmetric and asymmetric isotopomers of ammonia with an exact kinetic energy
operator and new potential energy surfaces |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(14): 6358-6369 APR 8 2003 |
|
Record
56 of 124 |
|
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
57 of 124 |
|
Author(s): Feller, D; Dixon, DA; Francisco,
JS |
|
Title: Coupled cluster theory
determination of the heats of formation of combustion-related compounds: CO,
HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (10): 1604-1617 MAR 13 2003 |
|
Record
58 of 124 |
|
Author(s): Czinki, E; Csaszar, AG; Perczel,
A |
|
Title: A theoretical case study of type
I and type II beta-turns |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 9
(5): 1182-1191 MAR 3 2003 |
|
Record
59 of 124 |
|
Author(s): Czinki, E; Csaszar, AG |
|
Title: Conformers of gaseous proline |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 9
(4): 1008-1019 FEB 17 2003 |
|
Record
60 of 124 |
|
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
61 of 124 |
|
Author(s): Rosas-Garcia, VM; Crawford, TD |
|
Title: The electron cusp condition and
the virial ratio as indicators of basis set quality |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 118
(6): 2491-2497 FEB 8 2003 |
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Record
62 of 124 |
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Author(s): Klopper, W; Noga, J |
|
Title: Accurate quantum-chemical
prediction of enthalpies of formation of small molecules in the gas phase |
|
Source: CHEMPHYSCHEM, 4 (1): 32-48 JAN
13 2003 |
|
Record
63 of 124 |
|
Author(s): Csazar, AG; Szalay, PG;
Leininger, ML |
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Title: The enthalpy of formation of
(2)Pi CH |
|
Source: MOLECULAR PHYSICS, 100 (24):
3879-3883 DEC 20 2002 |
|
Record
64 of 124 |
|
Author(s): Kim, Y; Kim, J; Kim, KH |
|
Title: Theoretical study for the
potential energy surface of BH5 using the multicoefficient correlated quantum
mechanical methods |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (2): 301-305 JAN 16 2003 |
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Record
65 of 124 |
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Author(s): Polyansky, OL; Csaszar, AG;
Shirin, SV; Zobov, NF; Barletta, P; Tennyson, J; Schwenke, DW; Knowles, PJ |
|
Title: High-accuracy ab initio
rotation-vibration transitions for water |
|
Source: SCIENCE, 299 (5606): 539-542 JAN
24 2003 |
|
Record
66 of 124 |
|
Author(s): Woodcock, HL; Schaefer, HF;
Schreiner, PR |
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Title: Problematic energy differences
between cumulenes and poly-ynes: Does this point to a systematic improvement
of density functional theory? |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (49): 11923-11931 DEC 12 2002 |
|
Record
67 of 124 |
|
Author(s): Lin, H; Thiel, W; Yurchenko, SN;
Carvajal, M; Jensen, P |
|
Title: Vibrational energies for NH3
based on high level ab initio potential energy surfaces |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 117
(24): 11265-11276 DEC 22 2002 |
|
Record
68 of 124 |
|
Author(s): Perczel, A; Csaszar, AG |
|
Title: Toward direct determination of
conformations of protein building units from multidimensional NMR experiments
III - A theoretical case study of For-L-Phe-NH2 |
|
Source: EUROPEAN PHYSICAL JOURNAL D, 20
(3): 513-530 SEP 2002 |
|
Record
69 of 124 |
|
Author(s): Schreiner, PR |
|
Title: Teaching the right reasons:
Lessons from the mistaken origin of the rotational barrier in ethane |
|
Source: ANGEWANDTE CHEMIE-INTERNATIONAL
EDITION, 41 (19): 3579-3581 2002 |
|
Record
70 of 124 |
|
Author(s): Sinnokrot, MO; Valeev, EF;
Sherrill, CD |
|
Title: Estimates of the ab initio limit
for pi-pi interactions: The benzene dimer |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 124 (36): 10887-10893 SEP 11 2002 |
|
Record
71 of 124 |
|
Author(s): Beaty-Travis, LM; Moule, DC;
Lim, EC; Judge, RH |
|
Title: A conformational study of the
S-1(n,pi(*)) excited state of formic acid |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 117
(10): 4831-4838 SEP 8 2002 |
|
Record
72 of 124 |
|
Author(s): Ilieva, S; Hadjieva, B; Galabov,
B |
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Title: Theory supplemented by
experiment. Electronic effects on the rotational stability of the amide group
in p-substituted acetanilides |
|
Source: JOURNAL OF ORGANIC CHEMISTRY, 67
(17): 6210-6215 AUG 23 2002 |
|
Record
73 of 124 |
|
Author(s): Sancho-Garcia, JC;
Perez-Jimenez, AJ |
|
Title: A theoretical study of the
molecular structure and torsional potential of styrene |
|
Source: JOURNAL OF PHYSICS B-ATOMIC
MOLECULAR AND OPTICAL PHYSICS, 35 (6): 1509-1523 MAR 28 2002 |
|
Record
74 of 124 |
|
Author(s): Barletta, P; Csaszar, AG;
Quiney, HM; Tennyson, J |
|
Title: Higher-order relativistic
corrections to the vibration-rotation levels of H2S |
|
Source: CHEMICAL PHYSICS LETTERS, 361
(1-2): 121-128 JUL 24 2002 |
|
Record
75 of 124 |
|
Author(s): Pelzer, S; Wichmann, K;
Wesendrup, R; Schwerdtfeger, P |
|
Title: Trends in inversion barriers IV.
The group 15 analogous of pyrrole |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (26): 6387-6394 JUL 4 2002 |
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Record
76 of 124 |
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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 |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 116
(23): 10229-10237 JUN 15 2002 |
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Record
77 of 124 |
|
Author(s): Galabov, B; Kenny, JP; Schaefer,
HF; Durig, JR |
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Title: Conformational stability of
3-fluoropropene: A challenging problem for both theory and experiment |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (15): 3625-3628 APR 18 2002 |
|
Record
78 of 124 |
|
Author(s): Klopper, W; Samson, CCM |
|
Title: Explicitly correlated
second-order Moller-Plesset methods with auxiliary basis sets |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 116
(15): 6397-6410 APR 15 2002 |
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Record
79 of 124 |
|
Author(s): Tennyson, J; Barletta, P;
Kostin, MA; Polyansky, OL; Zobov, NF |
|
Title: Ab initio rotation-vibration
energy levels of triatomics to spectroscopic accuracy |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 58 (4): 663-672 Sp. Iss. SI MAR 1
2002 |
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Record
80 of 124 |
|
Author(s): Leonard, C; Handy, NC; Carter,
S; Bowman, JM |
|
Title: The vibrational levels of
ammonia |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 58 (4): 825-838 Sp. Iss. SI MAR 1
2002 |
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Record
81 of 124 |
|
Author(s): Flores, JR; Gomez, FJ |
|
Title: The equilibrium geometry of the
SC3H radical: an ab initio study |
|
Source: MOLECULAR PHYSICS, 100 (5):
569-578 MAR 2002 |
|
Record
82 of 124 |
|
Author(s): Smeyers, YG; Villa, M |
|
Title: A theoretical determination of
the methyl and aldehydic torsion far-infrared spectrum of propanal-d(0) with
the vibrational zero point correction |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 116
(10): 4087-4093 MAR 8 2002 |
|
Record
83 of 124 |
|
Author(s): Sancho-Garcia, JC;
Perez-Jimenez, AJ; Moscardo, F |
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Title: Description of C(sp(2))-C(sp(2))
rotation in butadiene by density functionals |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
105 (51): 11541-11548 DEC 27 2001 |
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Record
84 of 124 |
|
Author(s): Gonzales, JM; Cox, RS; Brown,
ST; Allen, WD; Schaefer, HF |
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Title: Assessment of density functional
theory for model S(N)2 reactions: CH3X+F- (X = F, Cl, CN, OH, SH, NH2, PH2) |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
105 (50): 11327-11346 DEC 20 2001 |
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Record
85 of 124 |
|
Author(s): Tschumper, GS; Leininger, ML;
Hoffman, BC; Valeev, EF; Schaefer, HF; Quack, M |
|
Title: Anchoring the water dimer
potential energy surface with explicitly correlated computations and focal
point analyses |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 116
(2): 690-701 JAN 8 2002 |
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Record
86 of 124 |
|
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
87 of 124 |
|
Author(s): Winkler, M; Sander, W |
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Title: The structure of meta-benzyne
revisited - A close look into sigma-bond formation |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
105 (45): 10422-10432 NOV 15 2001 |
|
Record
88 of 124 |
|
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
89 of 124 |
|
Author(s): Moule, DC; Fraessdorf, W;
Munoz-Caro, C; Nino, A |
|
Title: A computer simulation of the
ring puckering and oxygen wagging dynamics in the S-0 state of cyclobutanone |
|
Source: ADVANCES IN QUANTUM CHEMISTRY,
VOL 40: NEW PERSPECTIVES IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT 2,
40: 345-359 Part 2 2001 |
|
Book
series title:
ADVANCES IN QUANTUM CHEMISTRY |
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Record
90 of 124 |
|
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
91 of 124 |
|
Author(s): Quiney, HM; Barletta, P;
Tarczay, G; Csaszar, AG; Polyansky, OL; Tennyson, J |
|
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 |
|
Record
92 of 124 |
|
Author(s): Feller, D; Dixon, DA |
|
Title: Extended benchmark studies of
coupled cluster theory through triple excitations |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(8): 3484-3496 AUG 22 2001 |
|
Record
93 of 124 |
|
Author(s): Sancho-Garcia, JC;
Perez-Jimenez, AJ; Perez-Jorda, JM; Moscardo, F |
|
Title: Characterizing conformers and
torsional potentials of nitrosoformaldehyde and N-nitrosomethanimine |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(8): 3698-3705 AUG 22 2001 |
|
Record
94 of 124 |
|
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
95 of 124 |
|
Author(s): Sancho-Garcia, JC;
Perez-Jimenez, AJ; Perez-Jorda, JM; Moscardo, F |
|
Title: High-level ab initio
calculations of the torsional potential of glyoxal |
|
Source: CHEMICAL PHYSICS LETTERS, 342
(3-4): 452-460 JUL 13 2001 |
|
Record
96 of 124 |
|
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
97 of 124 |
|
Author(s): Valeev, EF; Allen, WD; East,
ALL; Csaszar, AG; East, ALL |
|
Title: Interlocking triplet electronic
states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
105 (12): 2716-2730 MAR 29 2001 |
|
Record
98 of 124 |
|
Author(s): Csaszar, AG; Leininger, ML |
|
Title: Scaled higher-order correlation
energies: In pursuit of the complete basis set full configuration interaction
limit |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 114
(13): 5491-5496 APR 1 2001 |
|
Record
99 of 124 |
|
Author(s): Perczel, A; Csaszar, AG |
|
Title: Toward direct determination of
conformations of protein building units from multidimensional NMR experiments
part II: A theoretical case study of Formyl-L-Valine amide |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 7
(5): 1069-1083 MAR 2 2001 |
|
Record
100 of 124 |
|
Author(s): Klopper, W |
|
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 |
|
Record
101 of 124 |
|
Author(s): Valeev, EF; Allen, WD; Schaefer,
HF; Csaszar, AG |
|
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 |
|
Record
102 of 124 |
|
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 |
|
Record
103 of 124 |
|
Author(s): Tschumper, GS |
|
Title: Chemically accurate
conformational energies for aziridine-2-carbonitrile |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 114
(1): 225-230 JAN 1 2001 |
|
Record
104 of 124 |
|
Author(s): Leininger, ML; Nielsen, IMB;
Crawford, TD; Janssen, CL |
|
Title: A new diagnostic for open-shell
coupled-cluster theory |
|
Source: CHEMICAL PHYSICS LETTERS, 328
(4-6): 431-436 OCT 6 2000 |
|
Record
105 of 124 |
|
Author(s): Berger, R; Quack, M; Tschumper,
GS |
|
Title: Electroweak quantum chemistry
for possible precursor molecules in the evolution of biomolecular
homochirality |
|
Source: HELVETICA CHIMICA ACTA, 83 (8):
1919-1950 2000 |
|
Record
106 of 124 |
|
Author(s): Baer, R |
|
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 |
|
Record
107 of 124 |
|
Author(s): Smeyers, YG; Villa, M |
|
Title: Influence of the vibrational
zero-point energy correction on the amine inversion barrier and the
far-infrared spectrum of methylamine |
|
Source: CHEMICAL PHYSICS LETTERS, 324
(4): 273-278 JUL 7 2000 |
|
Record
108 of 124 |
|
Author(s): Perczel, A; Csaszar, AG |
|
Title: Toward direct determination of
conformations of protein building units from multidimensional NMR experiments
I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2 |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 21 (10): 882-900 JUL 30 2000 |
|
Record
109 of 124 |
|
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
110 of 124 |
|
Author(s): Smeyers, YG; Villa, M; Uc, VH;
Vivier-Bunge, A |
|
Title: A theoretical study of the
methyl and aldehyde torsion FIR spectra in symmetric propanal isotopomers |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 201 (1): 62-69 MAY 2000 |
|
Record
111 of 124 |
|
Author(s): King, RA; Allen, WD; Schaefer,
HF |
|
Title: On apparent quantized
transition-state thresholds in the photofragmentation of acetaldehyde |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 112
(13): 5585-5592 APR 1 2000 |
|
Record
112 of 124 |
|
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
113 of 124 |
|
Author(s): Kain, JS; Polyansky, OL;
Tennyson, J |
|
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 |
|
Record
114 of 124 |
|
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 |
|
Record
115 of 124 |
|
Author(s): Lee, SH; Palmo, K; Krimm, S |
|
Title: New out-of-plane angle and bond
angle internal coordinates and related potential energy functions for
molecular mechanics and dynamics simulations |
|
Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 20 (10): 1067-1084 JUL 30 1999 |
|
Record
116 of 124 |
|
Author(s): Villa, M; Herrera-Perez, QG;
Smeyers, YG |
|
Title: On the dilemma of the potential
energy calculations with geometry optimization for spectroscopic purposes:
application to a two-dimensional problem |
|
Source: CHEMICAL PHYSICS LETTERS, 306
(1-2): 78-82 JUN 4 1999 |
|
Record
117 of 124 |
|
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
118 of 124 |
|
Author(s): Polyansky, OL; Tennyson, J;
Zobov, NF |
|
Title: Spectroscopy from first
principles: a breakthrough in water line assignments |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 55 (3): 659-693 MAR 1999 |
|
Record
119 of 124 |
|
Author(s): Csaszar, AG; Perczel, A |
|
Title: Ab initio characterization of
building units in peptides and proteins |
|
Source: PROGRESS IN BIOPHYSICS &
MOLECULAR BIOLOGY, 71 (2): 243-309 1999 |
|
Record
120 of 124 |
|
Author(s): Klopper, W; Luthi, HP |
|
Title: The MP2 limit correction applied
to coupled cluster calculations of the electronic dissociation energies of
the hydrogen fluoride and water dimers |
|
Source: MOLECULAR PHYSICS, 96 (4):
559-570 FEB 20 1999 |
|
Record
121 of 124 |
|
Author(s): Bakken, V; Helgaker, T; Klopper,
W; Ruud, K |
|
Title: The calculation of molecular
geometrical properties in the Hellmann-Feynman approximation |
|
Source: MOLECULAR PHYSICS, 96 (4):
653-671 FEB 20 1999 |
|
Record
122 of 124 |
|
Author(s): Stanton, JF; Gauss, J |
|
Title: An estimation of the
isomerization energy of acetylene |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 110
(3): 1831-1832 JAN 15 1999 |
|
Record
123 of 124 |
|
Author(s): King, RA; Allen, WD; Ma, BY;
Schaefer, HF |
|
Title: Fragmentation surface of triplet
ketene |
|
Source: FARADAY DISCUSSIONS, 110: 23-50
1998 |
|
Record
124 of 124 |
|
Author(s): Csaszar, AG; Kain, JS;
Polyansky, OL; Zobov, NF; Tennyson, J |
|
Title: Relativistic correction to the
potential energy surface and vibration-rotation levels of water |
|
Source: CHEMICAL PHYSICS LETTERS, 293
(3-4): 317-323 AUG 28 1998 |