Accurateab initiodipole moment surfaces of ozone: First principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands

First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50−700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres

(2016) M. Rey et al.   ASTRONOMY & ASTROPHYSICS

First fullyab initiopotential energy surface of methane with a spectroscopic accuracy

(2016) A. V. Nikitin et al.   JOURNAL OF CHEMICAL PHYSICS

The 2015 edition of the GEISA spectroscopic database

(2016) N. Jacquinet-Husson et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

TheoReTS – An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

(2016) Michaël Rey et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Absorption cross-sections of ozone in the ultraviolet and visible spectral regions: Status report 2015

(2016) Johannes Orphal et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Line parameter study of ozone at 5 and 10 μm using atmospheric FTIR spectra from the ground: A spectroscopic database and wavelength region comparison

(2016) Christof Janssen et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH4 Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared

(2016) A.V. Nikitin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The virtual atomic and molecular data centre (VAMDC) consortium

(2016) M L Dubernet et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50−700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres

(2016) M. Rey et al.   ASTRONOMY & ASTROPHYSICS

Accurate 12D dipole moment surfaces of ethylene

(2015) Thibault Delahaye et al.   CHEMICAL PHYSICS LETTERS

A global potential energy surface and dipole moment surface for silane

(2015) Alec Owens et al.   JOURNAL OF CHEMICAL PHYSICS

First Predictions of Rotationally Resolved Infrared Spectra of Dideuteromethane (12CH2D2) From Potential Energy and Dipole Moment Surfaces

(2015) Michaël Rey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Huge Quantum Symmetry Effect in the O + O2 Exchange Reaction

(2015) Tammineni Rajagopala Rao et al.   Journal of Physical Chemistry Letters

Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces

(2015) Michaël Rey et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Detection and analysis of three highly excited vibrational bands of 16O3 by CW-CRDS near the dissociation threshold

(2015) A. Campargue et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

CRDS detection and modelling of vibrational bands of 18O3 approaching the dissociation threshold (7400–7920cm−1)

(2015) E. Starikova et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

High-AccuracyCO2Line Intensities Determined from Theory and Experiment

(2015) Oleg L. Polyansky et al.   PHYSICAL REVIEW LETTERS

THEORETICAL HOT METHANE LINE LISTS UP TOT= 2000 K FOR ASTROPHYSICAL APPLICATIONS

(2014) M. Rey et al.   ASTROPHYSICAL JOURNAL

Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations

(2014) Michaël Rey et al.   JOURNAL OF CHEMICAL PHYSICS

Three new bands of 18 O 16 O 18 O by CW-CRDS between 6340 and 6800 cm −1

(2014) E. Starikova et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Analyses of FT spectra of C 2V ozone isotopologues in the 4500–5700 cm −1 region: 16 O 18 O 16 O, 18 O 16 O 18 O and 18 O 3

(2014) A. Barbe et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

S&MPO – An information system for ozone spectroscopy on the WEB

(2014) Yurii L. Babikov et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

ExoMol line lists – IV. The rotation–vibration spectrum of methane up to 1500 K

(2014) Sergei N. Yurchenko et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Does the “Reef Structure” at the Ozone Transition State towards the Dissociation Exist? New Insight from Calculations and Ultrasensitive Spectroscopy Experiments

(2014) Vl. G. Tyuterev et al.   PHYSICAL REVIEW LETTERS

Spectroscopy of planetary atmospheres in our Galaxy

(2013) Giovanna Tinetti et al.   ASTRONOMY AND ASTROPHYSICS REVIEW

New dipole moment surfaces of methane

(2013) Andrei V. Nikitin et al.   CHEMICAL PHYSICS LETTERS

Communication: An accurate global potential energy surface for the ground electronic state of ozone

(2013) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

(2013) Vladimir G. Tyuterev et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational transition moments of CH4 from first principles

(2013) Sergei N. Yurchenko et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations

(2013) Vladimir Tyuterev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The CW-CRDS spectra of the 16O/18O isotopologues of ozone between 5930 and 6340cm−1—Part 3: 16O18O18O and 18O16O18O

(2013) M.-R. De Backer et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Ozone spectroscopy in the electronic ground state: High-resolution spectra analyses and update of line parameters since 2003

(2013) A. Barbe et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The CW-CRDS spectra of the 16O/18O isotopologues of ozone between 5930 and 6340cm−1. Part 2: 16O18O16O

(2013) E. Starikova et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The HITRAN2012 molecular spectroscopic database

(2013) L.S. Rothman et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Theory of mass-independent fractionation of isotopes, phase space accessibility, and a role of isotopic symmetry

(2013) R. A. Marcus   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Long-range interactions in the ozone molecule: Spectroscopic and dynamical points of view

(2012) Maxence Lepers et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE

(2012) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio calculation of the rotational spectrum of methane vibrational ground state

(2012) P. Cassam-Chenaï et al.   JOURNAL OF CHEMICAL PHYSICS

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial 12C16O2 infrared line list

(2012) David W. Schwenke et al.   JOURNAL OF CHEMICAL PHYSICS

Detection and analysis of four new bands in CRDS 16O3 spectra between 7300 and 7600cm−1

(2012) M.-R. De Backer et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Predissociation and spectroscopy of the 3A2(000) state of 18O3 from CRDS spectra of the 3A2(000)←X1A1(110) hot band near 7900cm−1

(2012) Didier Mondelain et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The quest for ozone intensities in the 9–11μm region: A retrospective

(2012) Mary Ann H. Smith et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

The CW-CRDS spectra of the 16O/18O isotopologues of ozone between 5930 and 6340cm−1—Part 1: 16O16O18O

(2012) D. Mondelain et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

(2011) Filip Holka et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Highly accurate ozone formation potential and implications for kinetics

(2011) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3

(2011) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

(2011) Lorenzo Lodi et al.   JOURNAL OF CHEMICAL PHYSICS

Detection and analysis of new bands of 16O3 by CRDS between 6500 and 7300cm−1

(2011) A. Barbe et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Bifurcation effects and patterns in the vibrational excited states of isotopically substituted water

(2010) Frederic Mauguiere et al.   CHEMICAL PHYSICS LETTERS

A Periodic Orbit Bifurcation Analysis of Vibrationally Excited Isotopologues of Sulfur Dioxide and Water Molecules: Symmetry Breaking Substitutions†

(2010) Frederic Mauguiere et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward an Improved Ground State Potential Energy Surface of Ozone†

(2010) Filip Holka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared absolute intensities of ozone in the 10 and 5μm spectral range: New investigations

(2010) X. Thomas et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?

(2010) Péter G. Szalay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio modeling of molecular IR spectra of astrophysical interest: application to CH4

(2009) R. Warmbier et al.   ASTRONOMY & ASTROPHYSICS

Isotopic shifts in vibration levels of ozone due to homogeneous substitution: Band centres of 18O3 derived from analysis of CW-CRDS spectra in the 5900–7000cm−1 range

(2009) E.N. Starikova et al.   CHEMICAL PHYSICS LETTERS

Towards quantum mechanical description of the unconventional mass-dependent isotope effect in ozone: Resonance recombination in the strong collision approximation

(2009) S. Yu. Grebenshchikov et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE

(2009) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

CW-Cavity Ring Down spectroscopy of 18O3. Part 1: Experiment and analysis of the 6200–6400cm−1 spectral region

(2009) A. Campargue et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

CW-Cavity Ring Down Spectroscopy of 18O3. Part 3: Analysis of the 6490–6900cm−1 region and overview comparison with the 16O3 main isotopologue

(2009) E. Starikova et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

CRDS spectroscopy of 18O3. Part 2: Analysis of six interacting bands between 5930 and 6080cm−1

(2009) E. Starikova et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Detecting Life‐bearing Extrasolar Planets with Space Telescopes

(2008) Steven V. W. Beckwith   ASTROPHYSICAL JOURNAL

Validation of Aura Microwave Limb Sounder O3and CO observations in the upper troposphere and lower stratosphere

(2008) N. J. Livesey et al.   JOURNAL OF GEOPHYSICAL RESEARCH

The near infrared spectrum of ozone by CW-cavity ring down spectroscopy between 5850 and 7000 cm−1: new observations and exhaustive review

(2008) A. Campargue et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS