Timothy J. Lee

发表

Toward the laboratory identification of cyclopropenylidene

H. Schaefer, Timothy J. Lee, A. Bunge, 1985 .

High temperature stability of dye solar cells

Hans Desilvestro, Timothy J. Lee, Nancy Jiang, 2013 .

Open-shell restricted Hartree-Fock perturbation theory: Some considerations and comparisons

Alistair P. Rendell, Kenneth G. Dyall, Dylan Jayatilaka, 1994 .

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

Manabu Oumi, Martin Head-Gordon, M. Head‐Gordon, 1994 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

Quantum chemistry on parallel computer architectures: coupled-cluster theory applied to the bending potential of fulminic acid

Alistair P. Rendell, Roland Lindh, R. Lindh, 1992 .

COUPLED-CLUSTER THEORY EMPLOYING APPROXIMATE INTEGRALS : AN APPROACH TO AVOID THE INPUT/OUTPUT AND STORAGE BOTTLENECKS

Alistair P. Rendell, Timothy J. Lee, A. Rendell, 1994 .

An Extended Ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet Ortho-, Meta-, and Para-Benzynes

Anders Bernhardsson, R. Lindh, Timothy J. Lee, 1995 .

Near-Infrared Spectroscopy of Nitrogenated Polycyclic Aromatic Hydrocarbon Cations from 0.7 to 2.5 μm

John A Parkhill, M. Head‐Gordon, L. Allamandola, 2008 .

Comparison of coupled-cluster methods which include the effects of connected triple excitations

G. Scuseria, Timothy J. Lee, 1990 .

Achieving Chemical Accuracy with Coupled-Cluster Theory

Gustavo E. Scuseria, G. Scuseria, Timothy J. Lee, 1995 .

Geckos Race Across the Water’s Surface Using Multiple Mechanisms

R. Full, T. Libby, A. Jusufi, 2018, Current Biology.

A new spin-restricted triple excitation correction for coupled cluster theory

T. Daniel Crawford, Henry F. Schaefer, T. Crawford, 1997 .

Isotopologue consistency of semi-empirically computed infrared line lists and further improvement for rare isotopologues: CO2 and SO2 case studies

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2019, Journal of Quantitative Spectroscopy and Radiative Transfer.

Extended line positions, intensities, empirical lower state energies and quantum assignments of NH3 from 6300 to 7000 cm−1

L. Brown, Timothy J. Lee, D. Schwenke, 2012 .

Investigation of a diagnostic for perturbation theory. Comparison to the T1 diagnostic of coupled-cluster theory

Alistair P. Rendell, Martin Head-Gordon, M. Head‐Gordon, 1995 .

An open-shell restricted Hartree-Fock perturbation theory based on symmetric spin orbitals

Dylan Jayatilaka, Timothy J. Lee, D. Jayatilaka, 1993 .

A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

Alistair P. Rendell, Andrew Komornicki, Timothy J. Lee, 1991 .

Open-shell coupled-cluster theory

Dylan Jayatilaka, Timothy J. Lee, D. Jayatilaka, 1993 .

Accurate calculations on excited states: new theories applied to the –OX, –XO, and –XO2 (X=Cl and Br) chromophores and implications for stratospheric bromine chemistry

Martin Head-Gordon, M. Head‐Gordon, Timothy J. Lee, 1999 .

On the energy separation between the open and cyclic forms of ozone

Timothy J. Lee, 1990 .

Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions

T. Daniel Crawford, Henry F. Schaefer, Nicholas C. Handy, 1997 .

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

Sergei N. Yurchenko, Jonathan Tennyson, Laurence S. Rothman, 2017 .

Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations

Alistair P. Rendell, Peter R. Taylor, P. Taylor, 1990 .

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

S. Sandford, Timothy J. Lee, C. Materese, 2013, Astrobiology.

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

On the orbital contribution to analytical derivatives of perturbation theory energies

Alistair P. Rendell, Julia E. Rice, S. C. Racine, 1995 .

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

J. Tennyson, Timothy J. Lee, D. Schwenke, 2016, 1603.04065.

The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

H. Schaefer, N. Handy, Timothy J. Lee, 1986 .

High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2

Eric Herbst, Naseem Rangwala, Sean W. J. Colgan, 2017, 1709.04084.

Theory for externally contracted configuration interaction energy gradients

Timothy J. Lee, 1987 .

Theoretical characterization of tetrahedral N4

Julia E. Rice, Timothy J. Lee, J. Rice, 1991 .

The vibrational frequencies of ozone

Gustavo E. Scuseria, G. Scuseria, Timothy J. Lee, 1990 .

Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1986 .

The form of spin orbitals for open-shell restricted Hartree—Fock reference functions

Dylan Jayatilaka, Timothy J. Lee, D. Jayatilaka, 1992 .

An efficient closed-shell singles and doubles coupled-cluster method

Julia E. Rice, Timothy J. Lee, J. Rice, 1988 .

Ordering of the O-O stretching vibrational frequencies in ozone

Henry F. Schaefer, Gustavo E. Scuseria, Andrew C. Scheiner, 1989 .

On the necessity of f basis functions for bending frequencies

N. Handy, Timothy J. Lee, R. Amos, 1988 .

Spin-orbit and diagonal born-oppenheimer corrections for the reaction F + H2 → HF + H

N. Handy, W. Miller, Timothy J. Lee, 1986 .

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

H. Schaefer, N. Handy, Timothy J. Lee, 1986 .

Climate Metrics for C1-C4 Hydrofluorocarbons (HFCs).

Timothy J. Lee, J. S. Francisco, J. Burkholder, 2020, The journal of physical chemistry. A.

The Calculated Infrared Spectra of Functionalized Hexamethylenetetramine (HMT) Molecules

S. Sandford, Timothy J. Lee, M. Nuevo, 2019, The Astrophysical Journal.

Characterization of Azirine and Its Structural Isomers.

Timothy J. Lee, P. Bera, C. Dickerson, 2018, The journal of physical chemistry. A.

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

M. Head‐Gordon, Timothy J. Lee, T. Stein, 2017, Astrobiology.

INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF AND AND THEIR FORMATION PATHWAYS

M. Head‐Gordon, Timothy J. Lee, R. Peverati, 2016 .

Formation and stability of C₆H₃⁺ isomers.

M. Head‐Gordon, Timothy J. Lee, R. Peverati, 2014, The journal of physical chemistry. A.

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

Timothy J. Lee, R. Fortenberry, Joshua P Layfield, 2017, The Journal of chemical physics.

[5]Paracyclophane: an important example of ring strain and aromaticity in hydrocarbon compounds

W. D. Allen, H. Schaefer, Timothy J. Lee, 1987 .

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

The open chain or chemically bonded structure of H2O4: The hydroperoxyl radical dimer

R. Bartlett, H. Schaefer, Timothy J. Lee, 1985 .

Ames 32S16O18O line list for high-resolution experimental IR analysis

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2016 .

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

Timothy J. Lee, 2003 .

Systematic study of molecular anions within the self‐consistent‐field approximation: OH−, CN−, C2H−, NH−2, and CH−3

H. Schaefer, Timothy J. Lee, 1985 .

Vibrational frequencies and infrared intensities for H2CN+, protonated HCN

H. Schaefer, Timothy J. Lee, 1984 .

Electronically excited states of PANH anions.

A. Tielens, Timothy J. Lee, R. Fortenberry, 2015, Physical chemistry chemical physics : PCCP.

Data for: Ames-2016 Line Lists for 13 Isotopologues of CO2: Updates, Consistency, and Remaining Issues

R. Freedman, Timothy J. Lee, D. Schwenke, 2017 .

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

S. Tashkun, Timothy J. Lee, D. Schwenke, 2012, The Journal of chemical physics.

Capillary-Based and Stokes-Based Trapping of Serial Sections for Scalable 3D-EM Connectomics

Mighten C Yip, Colby F Lewallen, R. Reid, 2020, eNeuro.

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

J. Tennyson, Timothy J. Lee, D. Schwenke, 2016, 1603.04065.

PLANETARY DEFENSE: A METEORITE PERSPECTIVE

D. Sears, E. Venkatapathy, Timothy J. Lee, 2015 .

Semi-empirical 12C16O2 IR line lists for simulations up to 1500 K and 20,000 cm−1

S. Tashkun, R. Freedman, Timothy J. Lee, 2013 .

Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States

Christopher E. Dateo, Timothy J. Lee, 2001 .

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

Christopher E. Dateo, Timothy J. Lee, 2001 .

Ab initio characterization of HBrO2 isomers: implications for stratospheric bromine chemistry

Timothy J. Lee, 1996 .

Atmospheric chemistry of the reaction ClO + O2 ↔ ClO . O2 : where it stands, what needs to be done, and why ?

Timothy J. Lee, S. Prasad, 1994 .

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μm REGION: ROLE OF PERIPHERY

C. Mackie, A. Tielens, Timothy J. Lee, 2016, 1609.09325.

Transport and trapping of nanosheets via hydrodynamic forces and curvature-induced capillary quadrupolar interactions.

Colby F Lewallen, R. Reid, Daniel J. Bumbarger, 2018, Journal of colloid and interface science.

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

Timothy J. Lee, R. Fortenberry, Megan M Moore, 2016, The journal of physical chemistry. A.

Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and Their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations

M. Head‐Gordon, Timothy J. Lee, J. L. Weisman, 2003 .

Vibrational analysis of the ubiquitous interstellar molecule cyclopropenylidene (c-C3H2): the importance of numerical stability

Timothy J. Lee, H. Schaefer III, R. Fortenberry, 2020, Molecular Physics.

The molecular structure and vibrational spectrum of the cyclopropenyl cation, C3H+3, and its deuterated isotopomers

N. Handy, Timothy J. Lee, A. Willetts, 1989 .

The infrared spectrum of the acetylene radical cation C2H+2. A theoretical study using SCF, MCSCF, and CI methods

H. Schaefer, Timothy J. Lee, J. Rice, 1987 .

Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes

M. Head‐Gordon, C. Bauschlicher, Timothy J. Lee, 2005 .

ROVIBRATIONAL SPECTROSCOPIC CONSTANTS AND FUNDAMENTAL VIBRATIONAL FREQUENCIES FOR ISOTOPOLOGUES OF CYCLIC AND BENT SINGLET HC2N ISOMERS

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2013 .

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

T. Crawford, Timothy J. Lee, J. Bowman, 2013, The journal of physical chemistry. A.

Theoretical study of XONO2 (X=Br, OBr, O2Br): Implications for stratospheric bromine chemistry

Timothy J. Lee, S. Parthiban, 2000 .

Atmospheric chemistry of the reaction ClO + O2 reversible reaction ClO (center dot) O2: Where it stands, what needs to be done, and why?

Timothy J. Lee, S. Prasad, 1994 .

Accurate ab initio quartic force fields for NH2− and CCH− and rovibrational spectroscopic constants for their isotopologs

Timothy J. Lee, Xinchuan Huang, 2009 .

Empirical infrared line lists for five SO2 isotopologues: 32/33/34/36S16O2 and 32S18O2

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2015 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2011, The Journal of chemical physics.

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

M. Head‐Gordon, Timothy J. Lee, T. Stein, 2020, Physical chemistry chemical physics : PCCP.

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

C. Mackie, A. Tielens, Timothy J. Lee, 2016, The Journal of chemical physics.

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

C. Mackie, A. Tielens, Timothy J. Lee, 2015, The Journal of chemical physics.

Ames-2021 CO2 Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO2 IR Intensities.

R. Freedman, Timothy J. Lee, D. Schwenke, 2022, The journal of physical chemistry. A.

On the Use of Quartic Force Fields in Variational Calculations

Timothy J. Lee, W. Thiel, A. Yachmenev, 2013 .

Energy Landscape and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers.

Timothy J. Lee, P. Bera, Kendra Noneman, 2022, The journal of physical chemistry. A.

COMPARISON BETWEEN THE s-CIS AND GAUCHE CONFORMERS OF 1,3-BUTADIENE.

H. Schaefer, Timothy J. Lee, J. Breulet, 1984 .

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

C. Mackie, A. Tielens, Timothy J. Lee, 2018, Physical chemistry chemical physics : PCCP.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

C. Mackie, A. Tielens, Timothy J. Lee, 2015, 1510.04948.

The possibility of :CNH2+ within Titan’s atmosphere: Rovibrational analysis of :CNH2+ and :CCH2

Timothy J. Lee, R. Fortenberry, N. Inostroza-Pino, 2019, Icarus.

Ab initio investigation of the atmospheric molecule bromine nitrate: Equilibrium structure, vibrational spectrum, and heat of formation

Timothy J. Lee, S. Parthiban, 1998 .

Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid

M. Head‐Gordon, Timothy J. Lee, A. M. Graña, 1995 .

The Need for Laboratory Measurements and Ab Initio Studies to Aid Understanding of Exoplanetary Atmospheres

J. Gizis, I. Gordon, B. Drouin, 2019, 1905.07064.

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

Timothy J. Lee, 1995 .

The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

Christopher E. Dateo, Timothy J. Lee, Xinchuan Huang, 2009 .

Time-dependent Density Functional Theory Calculations of Large Compact Polycyclic Aromatic Hydrocarbon Cations: Implications for the Diffuse Interstellar Bands

M. Head‐Gordon, Timothy J. Lee, J. L. Weisman, 2003 .

Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons

Timothy J. Lee, R. Fortenberry, Joshua P Layfield, 2022, Electronic Structure.

An analysis of chlorine and bromine oxygen bonding and its implications for stratospheric chemistry

Christopher E. Dateo, Timothy J. Lee, J. Rice, 1999 .

The proton affinity of HOBr

Timothy J. Lee, J. S. Francisco, 1996 .

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

Christopher E. Dateo, Timothy J. Lee, J. Bowman, 1993 .

AB INITIO GEOMETRY, QUARTIC FORCE FIELD, AND VIBRATIONAL FREQUENCIES FOR P4

P. Taylor, Timothy J. Lee, B. Persson, 1997 .

The molecular structures and energetics of [7]paracyclophane and [8]paracyclophane. an investigation of the boundaries of aromaticity

H. Schaefer, Timothy J. Lee, J. Rice, 1988 .

AN ACCURATE AB-INITIO QUARTIC FORCE-FIELD FOR FORMALDEHYDE AND ITS ISOTOPOMERS

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1993 .

Large-scale neuroanatomy using LASSO: Loop-based Automated Serial Sectioning Operation

Eva L. Dyer, Derrick Brittain, Daniel J Bumbarger, 2018, PloS one.

Theoretical Study of Infrared and Raman Spectra of Hydrated Magnesium Sulfate Salts

Timothy J. Lee, G. Chaban, W. Huo, 2013 .

How bent can a benzene be? The molecular structure, infrared spectrum and energetics of [6]paracyclophane

W. D. Allen, H. Schaefer, Timothy J. Lee, 1988 .

Binding energies and bond distances of Ni(CO)x, x=1–4: An application of coupled‐cluster theory

Timothy J. Lee, M. Blomberg, A. Rendell, 1991 .

A high-level ab initio study of the anionic hydrogen-bonded complexes FH-CN(-), FH-NC(-), H2O-CN(-), and H2O-NC(-)

Timothy J. Lee, 1989 .

Silicocene, (C5H5)2Si: a highly symmetric sandwich compound?

Timothy J. Lee, J. Rice, 1989 .

The structure of cis-butadiene

Timothy J. Lee, J. Rice, Bowen Liu, 1989 .

Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples

K. Dyall, Timothy J. Lee, L. Visscher, 1996 .

A diagnostic for determining the quality of single‐reference electron correlation methods

P. Taylor, Timothy J. Lee, 2009 .

The classical and nonclassical forms of protonated acetylene, C2H+3. Structures, vibrational frequencies, and infrared intensities from explicitly correlated wave functions

H. Schaefer, Timothy J. Lee, 1986 .

Communication: Spectroscopic consequences of proton delocalization in OCHCO⁺.

T. Crawford, Timothy J. Lee, J. Bowman, 2015, The Journal of chemical physics.

Accurate spectroscopic characterization of 12C 14N -, 13C 14N -, and 12C 15N -

Christopher E. Dateo, Timothy J. Lee, 1999 .

The structure and energetics of the HCN → HNC transition state

Alistair P. Rendell, Timothy J. Lee, A. Rendell, 1991 .

Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

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

S. Sandford, Timothy J. Lee, M. Nuevo, 2020, Chemical reviews.

The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl

N. Handy, Timothy J. Lee, J. Rice, 1988 .

Accurate ab initio anharmonic force field and heat of formation for silane

Timothy J. Lee, K. Baldridge, Jan M. L. Martin, 1999 .

The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1995 .

Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

M. Head‐Gordon, S. Hirata, Timothy J. Lee, 1999 .

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.

M. Head‐Gordon, Timothy J. Lee, R. Peverati, 2015, Physical chemistry chemical physics : PCCP.

The (FHCl)- molecular anion - Structural aspects, global surface, and vibrational eigenspectrum

W. D. Allen, N. Klepeis, Timothy J. Lee, 1993 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

Adiabatic electron affinity and ionization potential for BrO radical

Timothy J. Lee, J. S. Francisco, S. Parthiban, 1998 .

Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization

H. Schaefer, G. Scuseria, Timothy J. Lee, 1989 .

Radiative decay lifetimes of CH−2

H. Schaefer, N. Handy, Timothy J. Lee, 1987 .

Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies.

Timothy J. Lee, R. Fortenberry, B. R. Westbrook, 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Analytic second derivatives for Renner–Teller potential energy surfaces. Examples of the five distinct cases

H. Schaefer, Timothy J. Lee, D. Fox, 1984 .

Accurate ab initio quartic force fields for the ions HCO + and HOC +

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1993 .

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

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2013, The journal of physical chemistry. A.

LOW TEMPERATURE FORMATION OF NITROGEN-SUBSTITUTED POLYCYCLIC AROMATIC HYDROCARBONS (PANHs)—BARRIERLESS ROUTES TO DIHYDRO(iso)QUINOLINES

Timothy J. Lee, Tao Yang, R. Kaiser, 2015 .

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2012, The Journal of chemical physics.

Molecular structure and infrared spectrum of protonated nitrous oxide

H. Schaefer, Timothy J. Lee, J. Rice, 1986 .

The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene

W. D. Allen, H. Schaefer, Timothy J. Lee, 1987 .

Characterization of the Azirinyl Cation and Its Isomers.

Timothy J. Lee, P. Bera, Sara I L Kokkila Schumacher, 2016, The journal of physical chemistry. A.

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1997 .

Inclusion of 13C and D in protonated acetylene

È. Roueff, Timothy J. Lee, R. Fortenberry, 2016 .

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

H. Schaefer, Timothy J. Lee, P. Bera, 2009, The Journal of chemical physics.

Electronically Excited States of Anisotropically Extended Singly-Deprotonated PAH Anions.

A. Tielens, Timothy J. Lee, R. Fortenberry, 2015, The journal of physical chemistry. A.

Rovibrational and energetic analysis of the hydroxyethynyl anion (CCOH−)

Timothy J. Lee, R. Fortenberry, 2015 .

QUANTUM CHEMICAL ROVIBRATIONAL DATA FOR THE INTERSTELLAR DETECTION OF c-C3H−

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2014 .

Identifying Molecular Structural Aromaticity for Hydrocarbon Classification

Timothy J. Lee, J. Rice, R. Fortenberry, 2018, ACS omega.

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

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2017, Physical chemistry chemical physics : PCCP.

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

Timothy J. Lee, J. S. Francisco, R. Fortenberry, 2017, The Journal of chemical physics.

Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the Ã–X̃ emission spectrum

Christopher E. Dateo, Timothy J. Lee, J. Bowman, 1993 .

A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison to experiment

Christopher E. Dateo, Timothy J. Lee, J. Bowman, 1992 .

A purely ab initio spectroscopic quality quartic force field for acetylene

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1998 .

The polarizabilities of neon

P. Taylor, Timothy J. Lee, J. Almlöf, 1989 .

A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Relative Energies of the XCN and XNC (X=F, Cl) Isomers

S. C. Racine, Timothy J. Lee, 1995 .

Erratum: Accurate ab initio quartic force fields for the ions HCO+ and HOC+ [J. Chem. Phys. 99, 286 (1993)]

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1993 .

Infrared spectrum of F.hivin..cntdot.H2O

H. Schaefer, Timothy J. Lee, B. Yates, 1988 .

Ab initio quartic force fields for anions: A benchmark study on 16OH−, 18OH−, and 16OD−

Christopher E. Dateo, Timothy J. Lee, 1997 .

Computational vibrational spectroscopy for the detection of molecules in space

Timothy J. Lee, R. Fortenberry, 2019, Annual Reports in Computational Chemistry.

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2012, The journal of physical chemistry. A.

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.

Edward F. Valeev, Timothy J. Lee, Xinchuan Huang, 2010, The Journal of chemical physics.

Accurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated forms

Timothy J. Lee, Jan M. L. Martin, 1996 .

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

Timothy J. Lee, J. Bowman, Xiaohong Wang, 2013, The Journal of chemical physics.

Ab initio multireference study of the BN molecule

G. Scuseria, P. Taylor, Timothy J. Lee, 1992 .

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

M. Head‐Gordon, Timothy J. Lee, P. Bera, 2020, The journal of physical chemistry. A.

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

Timothy J. Lee, Xinchuan Huang, P. Bera, 2019, The journal of physical chemistry. A.

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

Timothy J. Lee, Xinchuan Huang, N. Inostroza, 2011, The Journal of chemical physics.

THE POSSIBLE INTERSTELLAR ANION CH2CN−: SPECTROSCOPIC CONSTANTS, VIBRATIONAL FREQUENCIES, AND OTHER CONSIDERATIONS

T. Crawford, Timothy J. Lee, R. Fortenberry, 2013, 1305.1660.

The effect of higher than double excitations on the F+H2→FH+H barrier

S. Langhoff, P. Taylor, Timothy J. Lee, 1989 .

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to cis- and trans-HONO

Alistair P. Rendell, Timothy J. Lee, A. Rendell, 1991 .

Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields.

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2014, The journal of physical chemistry. B.

Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C3HX, X = F, Cl, CN).

Timothy J. Lee, R. Fortenberry, Jax Dallas, 2021, The journal of physical chemistry. A.

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

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2013, The Journal of chemical physics.

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

Timothy J. Lee, Jan M. L. Martin, 1993 .

An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO

Christopher E. Dateo, Timothy J. Lee, D. Schwenke, 1994 .

Theoretical rovibrational characterization of the cis/trans-HCSH and H2SC isomers of the known interstellar molecule thioformaldehyde

Timothy J. Lee, R. Fortenberry, C. Z. Palmer, 2020 .

The vibrational frequencies of difluoroethyne

Timothy J. Lee, W. Thiel, J. Breidung, 1992 .

SPECTROSCOPIC CONSTANTS FOR 13C AND DEUTERIUM ISOTOPOLOGUES OF CYCLIC AND LINEAR C3H3+

Timothy J. Lee, Xinchuan Huang, 2011 .

The unsolved issue with out-of-plane bending frequencies for CC multiply bonded systems.

Timothy J. Lee, R. Fortenberry, 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

Timothy J. Lee, J. S. Francisco, R. Fortenberry, 2016, The journal of physical chemistry. A.

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

T. Crawford, Timothy J. Lee, J. Bowman, 2015, The journal of physical chemistry. A.

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

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2014, The journal of physical chemistry. A.

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

P. Taylor, Timothy J. Lee, Xinchuan Huang, 2011, The journal of physical chemistry. A.

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

Timothy J. Lee, Xinchuan Huang, 2008, The Journal of chemical physics.

The energy separation between the classical and nonclassical isomers of protonated acetylene. An extensive study in one‐ and n‐particle space

R. Lindh, Timothy J. Lee, J. Rice, 1991 .

The effects of triple and quadruple excitations in configuration interaction procedures for the quantum mechanical prediction of molecular properties

H. Schaefer, Y. Yamaguchi, Timothy J. Lee, 1988 .

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2011, The Journal of chemical physics.

The atomization energy and proton affinity of NH3. An ab initio calibration study

Timothy J. Lee, Jan M. L. Martin, 1996 .

Bond distance and vibrational spectrum of the molecular cation NO+2

Timothy J. Lee, 1992 .

An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1995 .

The Production and Potential Detection of Hexamethylenetetramine-Methanol in Space.

S. Sandford, Timothy J. Lee, C. Materese, 2020, Astrobiology.

On the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitals

T. Crawford, H. Schaefer, Timothy J. Lee, 1996 .

The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states

M. Head‐Gordon, Timothy J. Lee, R. J. Rico, 1994 .

Cavity Ring-Down Spectroscopy of Anthracene, 9-Methylanthracene, and 2-Methylanthracene in Supersonic Expansion.

Timothy J. Lee, Farid Salama, P. Bera, 2023, The journal of physical chemistry. A.

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

Timothy J. Lee, R. Fortenberry, Weston A Del Rio, 2020, Physical chemistry chemical physics : PCCP.

A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C3H2, Cyclopropenylidenyl Carbene

Timothy J. Lee, R. Fortenberry, Russell Thackston, 2019, The Astrophysical Journal.

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

H. Schaefer, Timothy J. Lee, Xinchuan Huang, 2018, Monthly Notices of the Royal Astronomical Society.

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

Timothy J. Lee, R. Fortenberry, Carlie M. Novak, 2018, The Journal of chemical physics.

Quantum Chemical Rovibrational Analysis of the HOSO Radical.

Timothy J. Lee, J. S. Francisco, R. Fortenberry, 2017, The journal of physical chemistry. A.

TOWARD THE ASTRONOMICAL DETECTION OF THE PROTON-BOUND COMPLEX NN–HCO+: IMPLICATIONS FOR THE SPECTRA OF PROTOPLANETARY DISKS

Timothy J. Lee, J. S. Francisco, R. Fortenberry, 2016 .

Excited vibrational level rotational constants for SiC2: A sensitive molecular diagnostic for astrophysical conditions

H. Müller, Timothy J. Lee, R. Fortenberry, 2015 .

Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons.

C. Mackie, A. Tielens, Timothy J. Lee, 2018, The Journal of chemical physics.

Accurate ab-initio quartic force-fields, vibrational frequencies, and heats of formation for FCN, FNC, CLCN, and CLNC

Christopher E. Dateo, P. Taylor, Timothy J. Lee, 1995 .

An accurate ab initio quartic force field and vibrational frequencies for cyclopropenylidene

Christopher E. Dateo, Timothy J. Lee, 1997 .

Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field

P. Taylor, Timothy J. Lee, D. Schwenke, 1996 .

Kramers' Restricted Closed Shell CCSD Theory

K. Dyall, Timothy J. Lee, L. Visscher, 1995 .

Accurate ab initio quartic force fields for the N2O and CO2 molecules

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1993 .

Accurate ab initio quartic force fields for borane and BeH2

Timothy J. Lee, Jan M. L. Martin, 1992 .

An accurate ab initio quartic force field for ammonia

P. Taylor, Timothy J. Lee, Jan M. L. Martin, 1992 .

An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function - Application to Cl2O2

Timothy J. Lee, A. Rendell, 1991 .

Reliable infrared line lists for 13 CO2 isotopologues up to E′=18,000 cm−1 and 1500 K, with line shape parameters

R. Freedman, Timothy J. Lee, D. Schwenke, 2014 .

The structures, binding energies and vibrational frequencies of Ca3 and Ca4 — An application of the CCSD(T) method

P. Taylor, Timothy J. Lee, A. Rendell, 1992 .

Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters

Alistair P. Rendell, P. Taylor, Timothy J. Lee, 1990 .

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

P. Jørgensen, H. Koch, Timothy J. Lee, 1993 .

Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon

G. Scuseria, P. Taylor, Timothy J. Lee, 1992 .

The determination of accurate dipole polarizabilities α and γ for the noble gases

P. Taylor, Timothy J. Lee, J. Almlöf, 1991 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2014, The Journal of chemical physics.

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

Timothy J. Lee, M. S. El-shall, A. Alyoubi, 2014, The journal of physical chemistry letters.

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

M. Head‐Gordon, Timothy J. Lee, P. Bera, 2013, The Journal of chemical physics.

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

T. Crawford, Timothy J. Lee, R. Fortenberry, 2013, The journal of physical chemistry. A.

HIGH-ACCURACY QUARTIC FORCE FIELD CALCULATIONS FOR THE SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES OF 11A′ l-C3H−: A POSSIBLE LINK TO LINES OBSERVED IN THE HORSEHEAD NEBULA PHOTODISSOCIATION REGION

T. Crawford, Timothy J. Lee, Xinchuan Huang, 2013, 1306.3963.

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

M. Head‐Gordon, Timothy J. Lee, P. Bera, 2013, Physical chemistry chemical physics : PCCP.

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

T. Crawford, Timothy J. Lee, J. S. Francisco, 2011, The Journal of chemical physics.

Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules

M. Head‐Gordon, Timothy J. Lee, P. Bera, 2011 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2011, The Journal of chemical physics.

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2008, The Journal of chemical physics.

Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission

M. Head‐Gordon, Y. M. Rhee, Timothy J. Lee, 2007, Proceedings of the National Academy of Sciences.

An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch

Christopher E. Dateo, B. Roos, Timothy J. Lee, 2003 .

An accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material TdN4

Timothy J. Lee, Jan M. L. Martin, 2002 .

The varying nature of fluorine oxygen bonds

Christopher E. Dateo, Timothy J. Lee, J. Rice, 1996 .

The heat of formation of HNO

Christopher E. Dateo, Timothy J. Lee, 1995 .

THE OZONIDE ANION : A THEORETICAL STUDY

S. C. Racine, Timothy J. Lee, S. Carter, 1995 .

A coupled-cluster study of XON (X=H,F,Cl), and the XON↔XNO transition states

Timothy J. Lee, 1994 .

A coupled-cluster study of HNO2 and FNO2

Timothy J. Lee, 1993 .

A coupled‐cluster study of XNO (X=H,F,Cl): An investigation of weak X–N single bonds

Timothy J. Lee, 1993 .

Ab initio potential energy surface for IHI−b. Simulation of IHI− photodetachment spectra

C. Bauschlicher, G. Schatz, Timothy J. Lee, 1993 .

Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers

Alistair P. Rendell, Andrew Komornicki, Timothy J. Lee, 1993 .

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Timothy J. Lee, J. Rice, C. Rohlfing, 1992 .

FONO : a difficult case for theory and experiment

Timothy J. Lee, J. Rice, 1992 .

Comparison of the Brueckner and coupled‐cluster approaches to electron correlation

N. Handy, Timothy J. Lee, R. Amos, 1992 .

The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3

C. Bauschlicher, Timothy J. Lee, M. Sodupe, 1992 .

Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3

R. Bartlett, J. Noga, J. Watts, 1990 .

Vibrations in small Mg clusters

P. Taylor, Timothy J. Lee, A. Rendell, 1990 .

Vibrational frequencies for Be3 and Be4

P. Taylor, Timothy J. Lee, A. Rendell, 1990 .

STRUCTURES, RELATIVE STABILITIES, AND SPECTRA OF ISOMERS OF HCLO2

Timothy J. Lee, A. Rendell, S. Sander, 1994 .

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

H. Schaefer, N. Handy, Timothy J. Lee, 1988 .

Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde.

H. Schaefer, N. Handy, Timothy J. Lee, 1988 .

Design strategies to minimize the radiative efficiency of global warming molecules

Timothy J. Lee, J. S. Francisco, P. Bera, 2010, Proceedings of the National Academy of Sciences.

Anharmonicity and the infrared emission spectrum of highly excited polycyclic aromatic hydrocarbons

C. Mackie, A. Tielens, Timothy J. Lee, 2018, Astronomy & Astrophysics.

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

S. Sandford, Timothy J. Lee, C. Materese, 2015, Topics in current chemistry.

A diagnostic for the applicability of the CIS and CIS(D) excitation energy methods

M. Head‐Gordon, Timothy J. Lee, M. Oumi, 1997 .

Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band

C. Mackie, A. Tielens, Timothy J. Lee, 2021, Theoretical Chemistry Accounts.

AI-3000K Infrared Line List for Hot CO2

S. Tashkun, R. Freedman, Timothy J. Lee, 2023, Journal of Molecular Spectroscopy.

The molecular structure of cis-FONO

Christopher E. Dateo, C. Bauschlicher, Timothy J. Lee, 1994 .

Computational interstellar chemistry

Edward F. Valeev, M. Head‐Gordon, P. Fan, 2010 .

Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+

G. Scuseria, H. Schaefer, Timothy J. Lee, 1986 .

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

C. Mackie, A. Tielens, Timothy J. Lee, 2015, The Journal of chemical physics.

Proton affinity of methyl nitrate - Less than proton affinity of nitric acid

Timothy J. Lee, J. Rice, 1992 .

Proton Affinity of Methyl Nitrate: Less than Proton Affinity of Nitric Acid.

Timothy J. Lee, J. Rice, 1993 .

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

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2009, The journal of physical chemistry. A.

The First Mid-infrared Detection of HNC in the Interstellar Medium: Probing the Extreme Environment toward the Orion Hot Core

Timothy J. Lee, E. Herbst, C. DeWitt, 2020, 2008.12787.

Exploring the limits of the Data-Model-Theory synergy: “Hot” MW transitions for rovibrational IR studies

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2020 .

Quantitative validation of Ames IR intensity and new line lists for 32/33/34S16O2, 32S18O2 and 16O32S18O

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2019, Journal of Quantitative Spectroscopy and Radiative Transfer.

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

S. Sandford, Timothy J. Lee, S. Milam, 2010, The Journal of chemical physics.

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

Timothy J. Lee, M. Loewenstein, J. Tadić, 2012, The journal of physical chemistry. A.

SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES FOR l-C3H+ AND ISOTOPOLOGUES FROM HIGHLY ACCURATE QUARTIC FORCE FIELDS: THE DETECTION OF l-C3H+ IN THE HORSEHEAD NEBULA PDR QUESTIONED

Timothy J. Lee, Xinchuan Huang, R. Fortenberry, 2013, 1305.1658.

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

S. Sandford, Timothy J. Lee, C. Materese, 2016, The Journal of chemical physics.

Identifying the molecular origin of global warming.

Timothy J. Lee, J. S. Francisco, P. Bera, 2004, The journal of physical chemistry. A.

Highly accurate potential energy surface and dipole moment surface for nitrous oxide and 296K infrared line lists for 14N216O and minor isotopologues

Timothy J. Lee, D. Schwenke, Xinchuan Huang(黄新川), 2023, Molecular Physics.

What It Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry.

Timothy J. Lee, D. Schwenke, Xinchuan Huang, 2021, Accounts of Chemical Research.

Reply to Wallington et al.: Differences in electronic structure of global warming molecules lead to different molecular properties

Timothy J. Lee, J. S. Francisco, P. Bera, 2010, Proceedings of the National Academy of Sciences.

The Mid-infrared Molecular Inventory toward Orion IRc2

Timothy J. Lee, E. Herbst, C. DeWitt, 2022, Astrophysical Journal.

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

Timothy J. Lee, J. Bowman, Xiaohong Wang, 2013, The Journal of chemical physics.

Density functional and coupled-cluster study on the HNO→HON transition state

Christopher E. Dateo, Timothy J. Lee, M. Alikhani, 1997 .

Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4

Timothy J. Lee, K. Baldridge, Jan M. L. Martin, 1999, physics/9906037.

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

J. Tennyson, Timothy J. Lee, D. Schwenke, 2016, 1603.04065.

The Anharmonic Force Field of BeH2 Revisited

Timothy J. Lee, Jan M. L. Martin, 2003 .

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

Timothy J. Lee, Xinchuan Huang, N. Inostroza, 2011, The Journal of chemical physics.

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

Timothy J. Lee, R. Fortenberry, Joshua P Layfield, 2018, Journal of Chemical Theory and Computation.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

C. Mackie, A. Tielens, Timothy J. Lee, 2015, 1510.04948.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μm REGION: ROLE OF PERIPHERY

C. Mackie, A. Tielens, Timothy J. Lee, 2016, 1609.09325.