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Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2012, Volume 14, Issue 3, pp. 1085 - 1106
.... It seems to be fair to declare that we are now in the fourth age of quantum chemistry, where the first three ages are principally defined by developments in electronic structure techniques (G... 
SELF-CONSISTENT-FIELD | POLYATOMIC-MOLECULES | KINETIC-ENERGY | TRIATOMIC-MOLECULES | DISCRETE VARIABLE REPRESENTATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION WAVE-NUMBERS | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | VIBRATIONAL-ENERGY-LEVELS | IUPAC CRITICAL-EVALUATION | ELECTRONIC GROUND-STATE | Operators | Electronic structure | Quantum chemistry | Mathematical models | Schroedinger equation | Spectra | Kinetic energy | Age
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 01/2018, Volume 204, pp. 42 - 55
•37,813 measured acetylene transitions from 61 publications analysed.•6013 ortho and 5200 para empirical energy levels determined.•Comparisons made with other... 
LINE INTENSITY MEASUREMENTS | SPECTROSCOPY | ROTATIONAL-VIBRATIONAL SPECTRA | STRETCH-BEND LEVELS | TRANSITION WAVE-NUMBERS | FOURIER-TRANSFORM SPECTROSCOPY | IUPAC CRITICAL-EVALUATION | STIMULATED RAMAN PROCESS | SAPPHIRE RING LASER | OPTICS | MU-M REGION | DIODE-LASER SPECTROSCOPY
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 6/2018, Volume 2, Issue 25, pp. 16913 - 16917
The first application of quantum graphs to the vibrational quantum dynamics of molecules is reported. The quantum-graph model is applied to the quasistructural... 
CHAOS | STATES | INFRARED-SPECTRUM | SYMMETRY | MOTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULES | Organic chemistry | Energy levels | Molecular spectra | Dynamics | Graphs | Graph theory | Molecular ions | Quantum theory | Molecular chains
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2019, Volume 21, Issue 7, pp. 3453 - 3472
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2017, Volume 19, Issue 23, pp. 15335 - 15345
Rovibrational states of four dimers formed by the light and the heavy isotopologues of the methane and water molecules are computed using a potential energy... 
Physics - Chemical Physics
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2015, Volume 119, Issue 40, pp. 10229 - 10240
An additive, linear, atom-type-based (ATB) scheme is developed allowing no-cost estimation of zero-point vibrational energies (ZPVE) of neutral, closed-shell... 
HIGHER-DERIVATIVE METHODS | HEAT | WAVE-FUNCTIONS | MOLECULAR VIBRATIONAL ANHARMONICITY | HYDROCARBONS | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ROTATION INTERACTION | FORCE FIELDS | CHEMISTRY, PHYSICAL | PERTURBATIVE APPROACH | HARTREE-FOCK | Molecular mechanics | Amino acids | Research | Chain branching | Atomic properties | Derivatives | Deviation | Ethers | Aldehydes | Vitamins
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 25, pp. 16913 - 16917
The first application of quantum graphs to the vibrational quantum dynamics of molecules is reported. The quantum-graph model is applied to the quasistructural... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2016, Volume 18, Issue 26, pp. 17678 - 17690
The variational nuclear-motion codes ElVibRot and GENIUSH have been used to compute rotational-vibrational states of the F(-)(H2O) anion and its deuterated... 
or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2003, Volume 299, Issue 5606, pp. 539 - 542
Journal Article