DS
David W. Schwenke
astrochemistryAstronomyastro-phastro-ph.EPastro-ph.SRcomputational spectroscopyCoupled cluster theoryDipole surfaceselectronic transitionsempirical refinement
On Valency
published · living versionsW_xnftynam·v1 · currentpublished
ExoMol molecular line lists - XIV: The rotation-vibration spectrum of hot SO
with Daniel S. Underwood, Jonathan Tennyson, Sergei N. Yurchenko, Xinchuan Huang +3
1 version
Preprints & journals
37 papers in the corpus · 2001–2026A 0.002 cm-1-Accurate PES for 14N216O.42280105 · Huang, Xinchuan, Schwenke, David W2026 · 0 citationsMolecules (Basel, Switzerland). 2026;31(11)
A better multi-reference Davidson correction for internally contracted and uncontracted multi-reference configuration interaction calculations.40600742 · Schwenke, David W2025 · 0 citationsThe Journal of chemical physics. 2025;163(1)
Comparison of potential energy surfaces and computed rate coefficients for N2 dissociation.31354184 · Jaffe, Richard L, Grover, Maninder, Venturi, Simone et al.2025 · 37 citationsJournal of thermophysics and heat transfer. 2018;32(4):869-881
Transport properties of N + N, O + O, N + O, C + O, C+ + O, C + N, and C + C using an accurate treatment of nonzero spin and electronic angular momentum and including spin-orbit interaction.39898575 · Schwenke, David W2025 · 1 citationThe Journal of chemical physics. 2025;162(5)
The low-lying electronic states of MgO.32690978 · Bauschlicher, Charles W, Schwenke, David W2023 · 15 citationsChemical physics letters. 2017;683:62-67
Introducing MPEC: Massively parallel electron correlation.36859098 · Schwenke, David W2023 · 6 citationsThe Journal of chemical physics. 2023;158(8):084801
Comprehensive Study of HCN: Potential Energy Surfaces, State-to-State Kinetics, and Master Equation Analysis.36288431 · Priyadarshini, Maitreyee Sharma, Jo, Sung Min, Venturi, Simone et al.2022 · 10 citationsThe journal of physical chemistry. A. 2022;126(44):8249-8265
Ames-2021 CO2 Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO2 IR Intensities.36007245 · Huang, Xinchuan, Schwenke, David W, Freedman, Richard S et al.2022 · 41 citationsThe journal of physical chemistry. A. 2022;126(35):5940-5964
What It Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry.33621060 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2021 · 27 citationsAccounts of chemical research. 2021;54(6):1311-1321
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory.9903708 · Sun, Kouri, Truhlar et al.2020 · 55 citationsPhysical review. A, Atomic, molecular, and optical physics. 1990;41(9):4857-4862
State-resolved coarse-grain cross sections for rovibrational excitation and dissociation of nitrogen based on ab initio data for the N2-N system1810.10447v1 · Erik Torres, Richard L. Jaffe, David Schwenke et al.2018 · 7 citationsChemical Physics, 533 (2020), 110701
Quantum mechanical calculations of vibrational population inversion in chemical reactions: Numerically exact L2-amplitude-density study of the H2Br reactive system.10038333 · Zhang, Zhang, Kouri et al.2019 · 32 citationsPhysical review letters. 1988;60(23):2367-2370
Experimental and Ab Initio Studies of the HDO Absorption Spectrum in the 13 165-13 500 cm(-1) Spectral Region.10814493 · Naumenko, Bertseva, Campargue et al.2019 · 35 citationsJournal of molecular spectroscopy. 2000;201(2):297-309
New H2O Rovibrational Line Assignments.9668031 · Schwenke2019 · 14 citationsJournal of molecular spectroscopy. 1998;190(2):397-402
Collapsed close-coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace.9895632 · Staszewska, Schwenke, Truhlar2019 · 1 citationPhysical review. A, General physics. 1985;31(3):1348-1353
Erratum: Collapsed close coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace9896009 · Staszewska, Schwenke, Truhlar2019 · 1 citationPhysical review. A, General physics. 1985;31(6):4036
Pseudochannel approach to scattering problems: The calculation of coupling elements from ground-state expectation values.9896758 · Staszewska, Schwenke, Truhlar2019 · 0 citationsPhysical review. A, General physics. 1986;33(2):1378-1381
Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N2-N2 system.29421898 · Macdonald, R L, Jaffe, R L, Schwenke, D W et al.2018 · 104 citationsThe Journal of chemical physics. 2018;148(5):054309
ExoMol molecular line lists - XIV: The rotation-vibration spectrum of hot SO$_2$1603.04065v1 · Daniel S. Underwood, Jonathan Tennyson, Sergei N. Yurchenko et al.2016 · 200 citationsMNRAS, 459, 3890-3899 (2016)on Valency
A unified derivation of Hamiltonian and optical transition matrix elements for open shell diatomic and polyatomic molecules using transformation tools of modern quantum mechanics.25877562 · Schwenke, David W2015 · 12 citationsThe Journal of chemical physics. 2015;142(14):144107
Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹.24655184 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2014 · 59 citationsThe Journal of chemical physics. 2014;140(11):114311
Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces.23692860 · Fortenberry, Ryan C, Huang, Xinchuan, Schwenke, David W et al.2014 · 30 citationsSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2014;119:76-83
Rovibrational internal energy transfer and dissociation of N2(1Σg+)-N(4S(u)) system in hypersonic flows.23387589 · Panesi, Marco, Jaffe, Richard L, Schwenke, David W et al.2013 · 259 citationsThe Journal of chemical physics. 2013;138(4):044312
An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list.22462861 · Huang, Xinchuan, Schwenke, David W, Tashkun, Sergey A et al.2012 · 99 citationsThe Journal of chemical physics. 2012;136(12):124311
Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.21280738 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2011 · 116 citationsThe Journal of chemical physics. 2011;134(4):044320
Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3.21280739 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2011 · 83 citationsThe Journal of chemical physics. 2011;134(4):044321
TiO and H$_2$O absorption lines in cool stellar atmospheresastro-ph/0008465v1 · France Allard, Peter H. Hauschildt, David Schwenke2000 · 201 citationsAstrophys.J.540:1005-1015,2000on Valency
An approach to include the effects of diffuse functions in potential energy surface calculations.19702284 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2010 · 8 citationsThe journal of physical chemistry. A. 2009;113(43):11954-62
Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3.19290604 · Mielke, Steven L, Schwenke, David W, Schatz, George C et al.2009 · 38 citationsThe journal of physical chemistry. A. 2009;113(16):4479-88
An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH(3).19063558 · Huang, Xinchuan, Schwenke, David W, Lee, Timothy J2009 · 79 citationsThe Journal of chemical physics. 2008;129(21):214304
Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.15974674 · Mielke, Steven L, Schwenke, David W, Peterson, Kirk A2007 · 40 citationsThe Journal of chemical physics. 2005;122(22):224313
The extrapolation of one-electron basis sets in electronic structure calculations: how it should work and how it can be made to work.15638642 · Schwenke, David W2007 · 245 citationsThe Journal of chemical physics. 2005;122(1):14107
Quantum study of the N+N(2) exchange reaction: state-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product distributions.15267487 · Wang, Dunyou, Huo, Winifred M, Dateo, Christopher E et al.2006 · 37 citationsThe Journal of chemical physics. 2004;120(13):6041-50
H+H2 thermal reaction: a convergence of theory and experiment.12935072 · Mielke, Steven L, Peterson, Kirk A, Schwenke, David W et al.2003 · 134 citationsPhysical review letters. 2003;91(6):063201
High-accuracy ab initio rotation-vibration transitions for water.12543967 · Polyansky, Oleg L, Császár, Attila G, Shirin, Sergei V et al.2003 · 304 citationsScience (New York, N.Y.). 2003;299(5606):539-42
Towards accurate ab initio predictions of the vibrational spectrum of methane.11991499 · Schwenke, David W2002 · 119 citationsSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2002;58(4):849-61
Vibrational energy levels for CH4 from an ab initio potential.11345261 · Schwenke, D W, Partridge, H2001 · 134 citationsSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2001;57(4):887-95
Career total: 332 works. 37 are in this corpus.
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