List of works - Sergei N Yurchenko

A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules

scientific article published on 11 February 2022

A computed room temperature line list for phosphine

article published in 2013

A dispersed fluorescence and ab initio investigation of the X2B1 and A2A1 electronic states of the PH2 molecule

scientific article

A global ab initio dipole moment surface for methyl chloride

A global potential energy surface and dipole moment surface for silane

scientific article published on December 2015

A highly accurate ab initio potential energy surface for methane ⬇️

scientific article published in September 2016

A hybrid line list for CH4 and hot methane continuum

scientific article published on 18 August 2017

A hybrid variational-perturbation calculation of the ro-vibrational spectrum of nitric acid ⬇️

article

A method for calculating temperature-dependent photodissociation cross sections and rates

scientific article published on 01 August 2021

A near infrared line list for NH 3 : Analysis of a Kitt Peak spectrum after 35 years ⬇️

A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state

scientific article published in June 2011

A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules.

scientific article

A semi-empirical potential energy surface and line list for H<sub>2</sub><sup>16</sup>O extending into the near-ultraviolet

scientific article published on 27 August 2020

A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3

article published in 2010

A variationally calculated room temperature line-list for H 2 O 2

article

A variationally computed T = 300 K line list for NH3.

scientific article published in October 2009

A variationally computed room temperature line list for AsH3

scientific article published on 01 February 2019

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

article

Accurate ab initio vibrational energies of methyl chloride

article

An ab initio calculation of the vibrational energies and transition moments of HSOH

article

An ab initio study of the CH3I photodissociation. I. Potential energy surfaces

scientific article published on 01 June 2007

An ab initio variationally computed room-temperature line list for (32)S(16)O3.

scientific article published on 11 April 2013

Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame

scientific article published in July 2015

Climbing the Rotational Ladder to Chirality

scientific article published on 01 November 2018

Communication: Tunnelling splitting in the phosphine molecule ⬇️

scientific article published on 01 September 2016

Data structures for ExoMol: Molecular line lists for exoplanet and other atmospheres

Detecting Chirality in Molecules by Linearly Polarized Laser Fields.

scientific article

Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm

scientific article published on 29 May 2020

Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment

scientific article published in March 2005

Duo: A general program for calculating spectra of diatomic molecules ⬇️

ExoMol line lists - I. The rovibrational spectrum of BeH, MgH and CaH in theX 2Σ+state

scientific article

ExoMol line lists - XVIII. The high-temperature spectrum of VO ⬇️

scientific article

ExoMol line lists XXIV: a new hot line list for silicon monohydride, SiH

scholarly article

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

article

ExoMol line lists – LVII. High accuracy ro-vibrational line list for methane (CH4)

scholarly article published on 13 January 2024

ExoMol line lists – VII. The rotation–vibration spectrum of phosphine up to 1500 K ⬇️

article

ExoMol line lists – VIII. A variationally computed line list for hot formaldehyde ⬇️

scholarly article

ExoMol molecular line lists – XIV. The rotation–vibration spectrum of hot SO2 ⬇️

scientific article published on 17 April 2016

ExoMol molecular line lists – XXVI: spectra of SH and NS

scientific article

ExoMol: molecular line lists for exoplanet and other atmospheres

scientific article

Exomol molecular line lists – VI. A high temperature line list for phosphorus nitride ⬇️

scholarly article

G PU A ccelerated IN tensities MPI (GAIN-MPI): A new method of computing Einstein-A coefficients

Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations.

scientific article published in August 2013

Global spectroscopy of the water monomer.

scientific article published in June 2012

HELIOS-K 2.0 Opacity Calculator and Open-source Opacity Database for Exoplanetary Atmospheres

scientific article published in 2021

High temperature partition functions and thermodynamic data for ammonia and phosphine

article by Clara Sousa-Silva et al published July 2014 in Journal of Quantitative Spectroscopy & Radiative Transfer

High-level ab initio potential energy surfaces and vibrational energies of H2CS

article

High-resolution absorption measurements of NH3 at high temperatures: 500–2100cm−1

Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams

scientific article published on 7 December 2011

Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments

scholarly article

Laser-induced interference, focusing, and diffraction of rescattering molecular photoelectrons.

scientific article published on 23 November 2004

MARVEL analysis of the measured high-resolution rovibrational spectra of C 2 H 2

MARVEL analysis of the measured high-resolution spectra of 14NH3

article

Methane and ammonia in the near-infrared spectra of late-T dwarfs ⬇️

scholarly article

Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b

PH3 revisited: Theoretical transition moments for the vibrational transitions below

article

Potential energy surface of HDO up to 25,000 cm-1.

scientific article published in January 2008

Potential-energy surface for the electronic ground state of NH3 up to 20000cm−1 above equilibrium

article by Sergei N Yurchenko et al published October 2005 in Journal of Chemical Physics

Radiative cooling of H3O+ and its deuterated isotopologues ⬇️

scientific article published on September 2016

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.

scientific article published on December 2015

Rotation-vibration energy level cluster formation in three- and four-atomic molecules

article

Rotational energy cluster formation in XY3 molecules: Excited vibrational states of BiH3 and SbH3

article

Rotational spectrum of SO3 and theoretical evidence for the formation of sixfold rotational energy-level clusters in its vibrational ground state

article

Rotation–Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH3

article

Rotation–vibration energy cluster formation in XH2D and XHD2 molecules (X=Bi, P, and Sb)

article

Rotation–vibration motion of pyramidal XY3molecules described in the Eckart frame: Theory and application to NH3

article

Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study

scientific article published on 01 October 2015

Simulating electric field interactions with polar molecules using spectroscopic databases.

scientific article

Spectroscopic confirmation of high-amplitude eruptive YSOs and dipping giants from the VVV survey

scholarly article

Spectroscopy of YO from first principles

scientific article published on 01 October 2019

Spectrum of hot methane in astronomical objects using a comprehensive computed line list. ⬇️

scientific article

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.

scientific article published in June 2017

Study of the electronic and rovibronic structure of the X ²Σ⁺, A ²Π, and B ²Σ⁺ states of AlO.

scientific article published in October 2014

Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach

scientific article published in August 2017

Temperature-dependent molecular absorption cross sections for exoplanets and other atmospheres

The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres ⬇️

scientific article published in September 2016

The Near Ultraviolet Band System of Singlet Methylene

scientific article published on 01 July 2001

The discovery of a very cool, very nearby brown dwarf in the Galactic plane

article

The rotational spectrum of HS32OH and HS34OH above 1 THz

scientific article published on 01 December 2008

The rotation–vibration spectrum of methyl fluoride from first principles

article

The science of EChO

article

Theab initiocalculation of spectra of open shell diatomic molecules ⬇️

Theoretical Quantitative Spectroscopy: Computer Simulation of Molecular Spectra

Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

article

Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3.

scientific article published in February 2005

Theoretical rotation-torsion energies of HSOH

scientific article published on 01 October 2008

Theoretical rotation-vibration spectroscopy of cis- and trans-diphosphene (P2H2) and the deuterated species P2HD

article

Theoretical rotation–torsion spectra of HSOH

article

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

scientific article published in December 2017

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

article

Treating linear molecules in calculations of rotation-vibration spectra

scientific article published on 01 October 2020

Variational calculation of highly excited rovibrational energy levels of H2O2

scientific article published on 09 May 2013

Variationally Computed IR Line List for the Methyl Radical CH3

scientific article published on 28 May 2019

Vibrational energies for NH3 based on high level ab initio potential energy surfaces

article

Vibrational energies of PH3 calculated variationally at the complete basis set limit

article

Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces

article

Vibrational transition moments of CH4 from first principles

article

List of works by Sergei N Yurchenko

A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules

A computed room temperature line list for phosphine

A dispersed fluorescence and ab initio investigation of the X2B1 and A2A1 electronic states of the PH2 molecule

A global ab initio dipole moment surface for methyl chloride

A global potential energy surface and dipole moment surface for silane

A highly accurate ab initio potential energy surface for methane ⬇️

A hybrid line list for CH4 and hot methane continuum

A hybrid variational-perturbation calculation of the ro-vibrational spectrum of nitric acid ⬇️

A method for calculating temperature-dependent photodissociation cross sections and rates

A near infrared line list for NH 3 : Analysis of a Kitt Peak spectrum after 35 years ⬇️

A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state

A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules.

A semi-empirical potential energy surface and line list for H&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;16&lt;/sup&gt;O extending into the near-ultraviolet

A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3

A variationally calculated room temperature line-list for H 2 O 2

A variationally computed T = 300 K line list for NH3.

A variationally computed room temperature line list for AsH3

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

Accurate ab initio vibrational energies of methyl chloride

An ab initio calculation of the vibrational energies and transition moments of HSOH

An ab initio study of the CH3I photodissociation. I. Potential energy surfaces

An ab initio variationally computed room-temperature line list for (32)S(16)O3.

Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame

Climbing the Rotational Ladder to Chirality

Communication: Tunnelling splitting in the phosphine molecule ⬇️

Data structures for ExoMol: Molecular line lists for exoplanet and other atmospheres

Detecting Chirality in Molecules by Linearly Polarized Laser Fields.

Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm

Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment

Duo: A general program for calculating spectra of diatomic molecules ⬇️

ExoMol line lists - I. The rovibrational spectrum of BeH, MgH and CaH in theX 2Σ+state

ExoMol line lists - XVIII. The high-temperature spectrum of VO ⬇️

ExoMol line lists XXIV: a new hot line list for silicon monohydride, SiH

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

ExoMol line lists – LVII. High accuracy ro-vibrational line list for methane (CH4)

ExoMol line lists – VII. The rotation–vibration spectrum of phosphine up to 1500 K ⬇️

ExoMol line lists – VIII. A variationally computed line list for hot formaldehyde ⬇️

ExoMol molecular line lists – XIV. The rotation–vibration spectrum of hot SO2 ⬇️

ExoMol molecular line lists – XXVI: spectra of SH and NS

ExoMol: molecular line lists for exoplanet and other atmospheres

Exomol molecular line lists – VI. A high temperature line list for phosphorus nitride ⬇️

G PU A ccelerated IN tensities MPI (GAIN-MPI): A new method of computing Einstein-A coefficients

Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations.

Global spectroscopy of the water monomer.

HELIOS-K 2.0 Opacity Calculator and Open-source Opacity Database for Exoplanetary Atmospheres

High temperature partition functions and thermodynamic data for ammonia and phosphine

High-level ab initio potential energy surfaces and vibrational energies of H2CS

High-resolution absorption measurements of NH3 at high temperatures: 500–2100cm−1

Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams

Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments

Laser-induced interference, focusing, and diffraction of rescattering molecular photoelectrons.

MARVEL analysis of the measured high-resolution rovibrational spectra of C 2 H 2

MARVEL analysis of the measured high-resolution spectra of 14NH3

Methane and ammonia in the near-infrared spectra of late-T dwarfs ⬇️

Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b

PH3 revisited: Theoretical transition moments for the vibrational transitions below

Potential energy surface of HDO up to 25,000 cm-1.

Potential-energy surface for the electronic ground state of NH3 up to 20000cm−1 above equilibrium

Radiative cooling of H3O+ and its deuterated isotopologues ⬇️

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.

Rotation-vibration energy level cluster formation in three- and four-atomic molecules

Rotational energy cluster formation in XY3 molecules: Excited vibrational states of BiH3 and SbH3

Rotational spectrum of SO3 and theoretical evidence for the formation of sixfold rotational energy-level clusters in its vibrational ground state

Rotation–Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH3

Rotation–vibration energy cluster formation in XH2D and XHD2 molecules (X=Bi, P, and Sb)

Rotation–vibration motion of pyramidal XY3molecules described in the Eckart frame: Theory and application to NH3

Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study

Simulating electric field interactions with polar molecules using spectroscopic databases.

Spectroscopic confirmation of high-amplitude eruptive YSOs and dipping giants from the VVV survey

Spectroscopy of YO from first principles

Spectrum of hot methane in astronomical objects using a comprehensive computed line list. ⬇️

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.

Study of the electronic and rovibronic structure of the X ²Σ⁺, A ²Π, and B ²Σ⁺ states of AlO.

Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach

Temperature-dependent molecular absorption cross sections for exoplanets and other atmospheres

The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres ⬇️

The Near Ultraviolet Band System of Singlet Methylene

The discovery of a very cool, very nearby brown dwarf in the Galactic plane

The rotational spectrum of HS32OH and HS34OH above 1 THz

A semi-empirical potential energy surface and line list for H<sub>2</sub><sup>16</sup>O extending into the near-ultraviolet