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Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 12/2017, Volume 203, pp. 3 - 69
Journal Article
Journal of Physics D: Applied Physics, ISSN 0022-3727, 08/2016, Volume 49, Issue 36, p. 363002
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 2010, Volume 259, Issue 2, pp. 70 - 79
The Born–Oppenheimer (BO) equilibrium molecular structure ( r e BO ) of cis-methyl formate has been determined at the CCSD(T) level of electronic structure... 
Semi-experimental | Ab initio | Internal rotation | Methyl formate | Equilibrium structure | CONSTANTS | BORON | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TORSION | MICROWAVE-SPECTRUM | (HCOOCH3)-C-13 | SPECTROSCOPY | MILLIMETER-WAVE SPECTRUM | BOND | GAUSSIAN-BASIS SETS | Case studies | Esters | Analysis
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 128, Issue 4, pp. 044304 - 044304-11
Journal Article
Proceedings of SPIE - The International Society for Optical Engineering, ISSN 0277-786X, 2016, Volume 10035
Conference Proceeding
The European Physical Journal D, ISSN 1434-6060, 09/2002, Volume 20, Issue 3, pp. 513 - 530
Chemical shielding anisotropy tensors have been determined, within the GIAO-RHF formalism using a smaller [6-31+G(d)] and two medium-size basis sets... 
PACS. Ab initio calculations – Nuclear resonance and relaxation | Proteins | Case studies | Diagnostic imaging | Nuclear magnetic resonance | Analysis
Journal Article
Physical Review A, ISSN 2469-9926, 05/2016, Volume 93, Issue 5
The rovibrational eigenenergy set of molecular systems is a key feature needed to understand and model elementary chemical reactions. A unique class of... 
TRANSITION | MOLECULE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | BASIS-SETS | OPTICS | SCATTERING | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
European Physical Journal D, ISSN 1434-6060, 09/2002, Volume 20, Issue 3, pp. 513 - 530
Chemical shielding anisotropy tensors have been determined, within the GIAO-RHF formalism using a smaller [6-31+G(d)] and two medium-size basis sets... 
L-VALINE AMIDE | SECONDARY-STRUCTURE | FORMYL-L-VALINAMIDE | STRUCTURE REFINEMENT | NUCLEAR-MAGNETIC-RESONANCE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | PEPTIDE MODELS | PANCREATIC TRYPSIN-INHIBITOR | C-13 CHEMICAL-SHIFTS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 1994, Volume 100, Issue 12, pp. 8614 - 8624
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 08/1997, Volume 75, Issue 8, pp. 1120 - 1130
Phenylalanine is the simplest among the four natural amino acid residues that have aromatic side chains. The ab initio conformational analysis performed at the... 
All RHF/3-21G structures of For-L-Phe- NH | Ab initio peptide conformers | Backbone - side-chain interaction in phenylalanine-containing peptide models | All RHF/3-21G structures of For-L-Phe-NH
Journal Article
Pure and Applied Chemistry, ISSN 0033-4545, 2014, Volume 86, Issue 12, pp. 1931 - 1943
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 1994, Volume 167, Issue 2, pp. 239 - 247
Following the measurement of the rotational spectrum of propene in the microwave and millimeterwave regions, internal rotation and centrifugal distortion... 
HIGHER-DERIVATIVE METHODS | MECHANICAL FORCE-FIELD | GEOMETRIES | POLYATOMIC-MOLECULES | MOLECULAR VIBRATIONAL ANHARMONICITY | SPECTROSCOPY | ASYMMETRIC-TOP | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | THEORETICAL PREDICTION | ACETONE | INERTIA | ABINITIO CALCULATIONS
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 1989, Volume 134, Issue 2, pp. 297 - 304
The ground state rotational spectrum of benzonitrile has been reinvestigated in the range 18–160 GHz. High J transitions ( J≤65) have been measured and... 
SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 1990, Volume 93, Issue 2, pp. 1246 - 1256
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 1988, Volume 89, Issue 12, pp. 7646 - 7648
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 10/2018, Volume 218, pp. 178 - 186
•44 325 measured and assigned transitions of hydrogen sulphide analysed from 33 publications•3969 ortho and 3467 para empirical energy levels... 
Hydrogen sulfide | Spectroscopy | Energy levels | Optics | Physics
Journal Article