Lista de obras - Timothy J Lee - Dominio Público Uruguay

A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.

artículo científico publicado en 2008

Accurate ab initio quartic force fields of cyclic and bent HC2N isomers

artículo científico publicado en 2011

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH(3).

artículo científico publicado en 2008

An approach to include the effects of diffuse functions in potential energy surface calculations.

artículo científico publicado en 2009

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list

artículo científico publicado en 2012

Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

artículo científico publicado en 2013

Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation?

artículo científico publicado en 2009

Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene

artículo científico publicado en 2012

Astrophysical sulfur in diffuse and dark clouds: The fundamental vibrational frequencies and spectroscopic constants of hydrogen sulfide cation (H2S+)

artículo científico publicado en 2018

Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments

artículo científico publicado en 2020

Characterization of Azirine and Its Structural Isomers

article

Characterization of the Azirinyl Cation and Its Isomers.

artículo científico publicado en 2016

Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission

artículo científico publicado en 2007

Communication: Spectroscopic consequences of proton delocalization in OCHCO⁺.

artículo científico publicado en 2015

Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends.

artículo científico publicado en 2017

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

artículo científico publicado en 2010

Comparison of the T1 and D1 diagnostics for electronic structure theory: a new definition for the open-shell D1 diagnostic

Design strategies to minimize the radiative efficiency of global warming molecules

artículo científico publicado en 2010

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

artículo científico publicado en 2012

Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations.

artículo científico publicado en 2001

Electronically Excited States of Anisotropically Extended Singly-Deprotonated PAH Anions

artículo científico publicado en 2015

Electronically excited states of PANH anions

artículo científico publicado en 2015

Evidence for the Formation of Pyrimidine Cations from the Sequential Reactions of Hydrogen Cyanide with the Acetylene Radical Cation

artículo científico publicado en 2014

Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions.

artículo científico publicado en 2016

Formation and Stability of C6H3+ Isomers

article

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields

artículo científico publicado en 2014

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields

artículo científico publicado en 2012

Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers

artículo científico publicado en 2020

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹.

artículo científico publicado en 2014

Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

artículo científico publicado en 2011

Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments

artículo científico publicado en 2014

Identifying Molecular Structural Aromaticity for Hydrocarbon Classification

scientific article published on 27 November 2018

Identifying the molecular origin of global warming

artículo científico publicado en 2009

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces

artículo científico publicado en 2013

Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

artículo científico publicado en 2015

Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H(2)O ices under astrophysical conditions

artículo científico publicado en 2010

Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life

artículo científico publicado en 2016

Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine

artículo científico publicado en 2017

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

artículo científico publicado en 2020

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2.

artículo científico publicado en 2018

Overcoming the out-of-plane bending issue in an aromatic hydrocarbon: the anharmonic vibrational frequencies of c-(CH)C3H2

artículo científico publicado en 2020

PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars

artículo científico publicado en 2022

Photochemistry and photophysics of n-butanal, 3-methylbutanal, and 3,3-dimethylbutanal: experimental and theoretical study

artículo científico publicado en 2011

Photosynthesis and photo-stability of nucleic acids in prebiotic extraterrestrial environments

artículo científico

Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks

scientific article published on 31 March 2020

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields

artículo científico publicado en 2013

Quantum Chemical Analysis of the CO-HNN(+) Proton-Bound Complex

artículo científico publicado en 2016

Quantum Chemical Rovibrational Analysis of the HOSO Radical.

artículo científico publicado en 2017

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

artículo científico publicado en 2012

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues

artículo científico publicado en 2014

Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers

artículo científico publicado en 2013

Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods

article

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds

artículo científico publicado en 2005

Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(+).

artículo científico publicado en 2015

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields

artículo científico publicado en 2012

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

artículo científico publicado en 2016

The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs

artículo científico publicado en 2017

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

artículo científico publicado en 2015

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants

artículo científico

The varying nature of fluorine-oxygen bonds

Theoretical study of chlorine nitrates: implications for stratospheric chlorine chemistry

artículo científico publicado en 2003

Thymine and other prebiotic molecules produced from the ultraviolet photo-irradiation of pyrimidine in simple astrophysical ice analogs

artículo científico publicado en 2013

Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers.

artículo científico publicado en 2017

Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC.

artículo científico publicado en 2017

Towards the synthesis of the high energy density material TdN4: excited electronic states

article

Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields

artículo científico publicado en 2013

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion

artículo científico publicado en 2011

Lista de obras de Timothy J Lee

A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.

Accurate ab initio quartic force fields of cyclic and bent HC2N isomers

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH(3).

An approach to include the effects of diffuse functions in potential energy surface calculations.

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list

Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation?

Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene

Astrophysical sulfur in diffuse and dark clouds: The fundamental vibrational frequencies and spectroscopic constants of hydrogen sulfide cation (H2S+)

Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments

Characterization of Azirine and Its Structural Isomers

Characterization of the Azirinyl Cation and Its Isomers.

Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission

Communication: Spectroscopic consequences of proton delocalization in OCHCO⁺.

Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

Comparison of the T1 and D1 diagnostics for electronic structure theory: a new definition for the open-shell D1 diagnostic

Design strategies to minimize the radiative efficiency of global warming molecules

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations.

Electronically Excited States of Anisotropically Extended Singly-Deprotonated PAH Anions

Electronically excited states of PANH anions

Evidence for the Formation of Pyrimidine Cations from the Sequential Reactions of Hydrogen Cyanide with the Acetylene Radical Cation

Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions.

Formation and Stability of C6H3+ Isomers

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields

Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹.

Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments

Identifying Molecular Structural Aromaticity for Hydrocarbon Classification

Identifying the molecular origin of global warming

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces

Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H(2)O ices under astrophysical conditions

Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life

Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2.

Overcoming the out-of-plane bending issue in an aromatic hydrocarbon: the anharmonic vibrational frequencies of c-(CH)C3H2

PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars

Photochemistry and photophysics of n-butanal, 3-methylbutanal, and 3,3-dimethylbutanal: experimental and theoretical study

Photosynthesis and photo-stability of nucleic acids in prebiotic extraterrestrial environments

Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields

Quantum Chemical Analysis of the CO-HNN(+) Proton-Bound Complex

Quantum Chemical Rovibrational Analysis of the HOSO Radical.

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues

Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers

Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.

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

Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds

Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(+).

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants

The varying nature of fluorine-oxygen bonds

Theoretical study of chlorine nitrates: implications for stratospheric chlorine chemistry

Thymine and other prebiotic molecules produced from the ultraviolet photo-irradiation of pyrimidine in simple astrophysical ice analogs

Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers.

Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC.

Towards the synthesis of the high energy density material TdN4: excited electronic states

Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion