Richard Dawes

Associate Professor of Chemistry

120C Schrenk Hall
Missouri University of Science and Technology
Rolla, MO 65409-0010
(573) 341-4451
dawesr@mst.edu
University of Manitoba, Ph.D., 2004.

Google Scholar Profile

Postdoc Position

PhD Student Position Available

Group_website

SPECIALIZATION

Physical chemistry, theoretical spectroscopy, molecular dynamics.

RESEARCH INTERESTS

Hydrocarbon combustion, automated construction of Potential Energy Surfaces (PESs), multireference quantum chemistry.

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Our research involves theoretical studies of spectroscopy and dynamics for small molecules in the gas phase.

Much of our work is in the area of developing accurate potential energy surfaces.

Please check our Group_website for more details.

 


  


 


RECENT PUBLICATIONS

Steve A. Ndengue, Richard Dawes, Fabien Gatti, Hans-Dieter Meyer, Resonances of HCO computed using an approach based on the multiconfigurational time-dependent Hartree method, J. Phys. Chem. A (just accepted, 2015, DOI: 10.1021/acs.jpca.5b04642).

Silver Nyambo, Cyrus Karshenas, Scott A. Reid, Phalgun Lolur, Richard Dawes, Towards a global model of spin-orbit coupling in the halocarbenes, J. Chem. Phys. 142, 214304 (2015).

Zhigang Sun, Dequan Yu, Wenbo Xie, Jiayi Hou, Richard Dawes, Hua Guo, Kinetic isotope effect of the 16O + 36O2 and 18O + 32O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study, J. Chem. Phys. 142, 174312 (2015).

Steve A. Ndengue, Richard Dawes and Fabien Gatti, Rotational Excitations in CO-CO Collisions at Low Temperature: Time Independent and Multiconfigurational Time Dependent Hartree Calculations, J. Phys. Chem. A (articles ASAP, 2015, DOI: 10.1021/acs.jpca.5b01022).

Jun Li, Bin Jiang, Hongwei Song, Jianyi Ma, Bin Zhao, Richard Dawes and Hua Guo, From ab initio Potential Energy Surfaces to State Resolved Reactivities: The X + H2O ↔ HX + OH (X=F, Cl, and O(3P)) Reactions. J. Phys. Chem. A 119, 4667 (2015).

Moumita Majumder, Samuel E. Hegger, Richard Dawes, Sergei Manzhos, Xiao-Gang Wang, Tucker Carrington Jr., Jun Li,and Hua Guo, Explicitly-correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations, Molecular Physics, 2015, DOI:10.1080/00268976.2015.1015642

Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, Richard Dawes, State-to-state reaction dynamics of 18O + 32O2 studied by a time-dependent wavepacket method, J. Chem. Phys. 142, 064308 (2015).

Richard Dawes, Bin Jiang and Hua Guo, UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO), J. Amer. Chem. Soc. 137, 50 (2015).

Sergei Manzhos, Richard Dawes and Tucker Carrington Jr., Neural Network-based Approaches for Building High Dimensional and Quantum Dynamics-Friendly Potential Energy Surfaces, Int. J. Quantum Chemistry, (early view, 2014 DOI: 10.1002/qua.24795).

Yaqin Li, Zhigang Sun, Bin Jiang, Daiqian Xie, Richard Dawes, Hua Guo, Rigorous quantum dynamics of O+O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients, J. Chem. Phys. 141, 081102 (2014).

Jun Li, Stuart Carter, Joel M. Bowman, Richard Dawes, Daiqian Xie, Hua Guo, High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO), J. Phys. Chem. Lett. 5, 2364 (2014).

Phalgun Lolur, Richard Dawes, “3D Printing of Molecular Potential Energy Surface Models” J. Chem. Ed. 91, 1181 (2014).

Albert F. Wagner, Richard Dawes, Robert E. Continetti, Hua Guo, “Theoretical/Experimental Comparison of Deep Tunneling Decay of Quasi-Bound H(D)OCO to H(D)+CO2J. Chem. Phys. 141, 054304 (2014).

Aimable Kalume, Lisa George, Andrew D. Powell, Richard Dawes and Scott A. Reid, “Photoinduced electron transfer in donor-acceptor complexes of ethylene with molecular and atomic iodine”, J. Phys. Chem. A 118, 6838 (2014).

James Brown, Xiao-Gang Wang, Tucker Carrington, G.S. Grubbs II, Richard Dawes, “Computational study of the rovibrational spectrum of CO2-CS2”, J. Chem. Phys. 140, 114303 (2014).

Jigar K. Mistry, Richard Dawes, AmitavaChoudhury, Michael R. Van De Mark “5-Mercapto-1,3,4-thiadiazole-2(3H)-thione: Synthesis and Structure of Alkylated Derivatives” J. Het. Chem. 51, 747 (2014).

Richard Dawes, Phalgun Lolur, Anyang Li, Bin Jiang and Hua Guo, “An accurate global potential energy surface for the ground state of ozone”, J. Chem. Phys. 139, 201103 (2013).

Thangavel Arumagum, Ian Elder, CharikliaSotiriou-Leventis, Richard Dawes and Nicholas Leventis, “Breaking aggregation and driving the keto-to-gem-diol Equilibrium of the N,N´-Dimethyl-2,6-diaza-9,10-anthraquinonediium dication to the keto Formby intercalation in cucurbit[7]uril”, JOC 78, 8297 (2013).

Thanh Lam Nguyen, Jun Li, Richard Dawes, John F. Stanton and HuaGuo “Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction” J. Phys. Chem. A 117, 8864 (2013).

Ahren W. Jasper and Richard Dawes, “Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X 1Σ+) ~> CO2(X 1Σg+)” J. Chem. Phys. 139, 154313 (2013).

Jun Li, Richard Dawes and HuaGuo, “Kinetic and dynamic studies of the Cl(2Pu) + H2O(X1A1) → HCl(X1+) + OH(X2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O” J. Chem. Phys.139, 074302 (2013).

Jamin W. Perry, Richard Dawes, Albert F. Wagner and Donald L. Thompson, “A classical trajectory study of the intramolecular dynamics and unimolecular dissociation of HO2J. Chem. Phys.139, 084319 (2013).

Richard Dawes, Xiao-Gang Wang and Tucker Carrington Jr., “The CO dimer: a new potential energy surface and rovibrational calculations”, J. Phys. Chem. A, 117, 7612 (2013).

Beau J. Barker, Ivan O. Antonov, Jeremy M. Merritt, Vladimir E. Bondybey, Michael C. Heaven, Richard Dawes, “Experimental and theoretical studies of the electronic transitions of BeC” J. Chem. Phys. 137, 214313/1-214313/8 (2012).

Chong Tao, Craig Richmond, Calvin Mukarakate, Scott H. Kable, George B. Bacskay, Eric C. Brown, Richard Dawes, Phalgun Lolur and Scott A. Reid, “Spectroscopy and dynamics of the predissociated, quasi-linear S2 state of chlorocarbene” J. Chem. Phys., 137, 104307/1-104307/8 (2012).

Jun Li, Richard Dawes and Hua Guo, “An ab initio based full-dimensional global potential energy surface for FH2O(X2A') and dynamics for the F + H2O → HF + HO reaction” J. Chem. Phys., 137, 094304 (2012).

Jianyi Ma, Hua Guo and Richard Dawes, “Low temperature rate constants for the N + CN → N2 + C reaction: two-dimensional quantum capture calculations on an accurate potential energy surface” Phys. Chem. Chem. Phys., 14(35), 12090-12093 (2012).

Jun Li, Changjian Xie, Jianyi Ma, Yimin Wang, Richard Dawes, Daiqian Xie, Joel M. Bowman and Hua Guo, “Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface”, J. Phys. Chem. A, 116, 5057-5067 (2012).

James Brown, Xiao-Gang Wang, Richard Dawes, and Tucker Carrington, Jr., "Computational study of the rovibrational spectrum of (OCS)2", J. Chem. Phys., 136(13), 134306/1-134306/12 (2012).

Arumugam Thangavel, Chariklia Sotiriou-Leventis, Richard Dawes, and Nicholas Leventis, "Orientation of Pyrylium Guests in Cucurbituril Hosts", J. Org. Chem., 77(5), 2263-2271 (2012).

Jun Li, Yimin Wang, Bin Jiang, Jianyi Ma, Richard Dawes, Daiqian Xie, Joel M. Bowman and Hua Guo, “A chemically accurate potential energy surface for the HO + CO → H + CO2 reaction”, J. Chem. Phys., 136, 041103 (2012).

Richard Dawes, Phalgun Lolur, Jianyi Ma and Hua Guo, “Highly Accurate Ozone Formation Potential and Implications for Kinetics”, J. Chem. Phys., 135, 081102 (2011).

Raghu Sivaramakrishnan, Joe V. Michael, Albert. F. Wagner, Richard Dawes, Ahren W. Jasper, Lawrence. B. Harding, Yuri Georgievskii and Stephen J. Klippenstein,“Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory” Combustion and Flame, 158, 618 (2011).

Chong Tao, Craig Richmond, Calvin Mukarakate, Richard Dawes, Scott H. Kablea and Scott A. Reid, “Optical-optical double resonance spectroscopy of the S2 state of CHF and CDF: 1. Spectroscopy Analysis” J. Chem. Phys. 135, 104315 (2011).

Craig Richmond, Chong Tao, Calvin Mukarakate, Eric C. Brown, Richard Dawes, Scott H. Kable and Scott A. Reid, “Optical-optical double resonance spectroscopy of the S2 state of CHF and CDF: 2. Predissociation and mode-specific dynamics”, J. Chem. Phys. 135, 104316 (2011).

Richard Dawes, Jason R. Dwyer, Weixing Qu, and Kathleen M. Gough “QTAIM investigation of the electronic structure and large Raman scattering intensity of bicyclo-[1.1.1]-pentane”, J. Phys. Chem A 115, 13149 (2011).

Xiao-Gang Wang, Tucker Carrington Jr., Richard Dawes and Ahren W. Jasper, “The vibration-rotation-tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2”, J. Mol. Spec. 268, 53 (2011).

Ali Siavosh-Haghighi, Richard Dawes, Thomas D. Sewell and Donald L. Thompson, "A Molecular Dynamics Study of Classical Vibrational Spectra in Hydrostatically Compressed Crystalline Nitromethane," Journal of Physical Chemistry B, 114(51), 17177-17186 (2010). 

Richard Dawes, Xiao-Gang Wang, Ahren W. Jasper and Tucker Carrington Jr., "Nitrous oxide dimer: A new potential energy surface and ro-vibrational spectrum of the polar isomer", Journal of Chemical Physics, 133(13), 134304/1-134304/14 (2010).

Andrew J. Binder, Richard Dawes, Ahren W. Jasper and Jon P. Camden, "The role of excited electronic states in hypervelocity collisions: Enhancement of the O(3P) + HCl → OCl + H reaction channel", Journal of Physical Chemistry Letters, 1(19), 2940-2945 (2010).

Anyang Li, Daiqian Xie, Richard Dawes, Ahren W. Jasper, Jianyi Ma and Hua Guo, "Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã2A') state of HO2", Journal of Chemical Physics, 133(14), 144306/1-144306/8 (2010).

Richard Dawes, Ahren W. Jasper, Chong Tao, Criag Richmond, Calvin Mukarakate, Scott H. Kable, Scott A. Reid, "Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States", Journal of Physical Chemistry Letters, 1(3), 641-646 (2010).

Ali Siavosh-Haghighi, Richard Dawes, Thomas D. Sewell, Donald L. Thompson, "Shock-induced melting of (100)-oriented nitromethane: Structural relaxation", Journal of Chemical Physics, 131(6), 064503/1-064503/9 (2009).

Richard Dawes, Ali Siavosh-Haghighi, Thomas D. Sewell, Donald L. Thompson, "Shock-induced melting of (100)-oriented nitromethane: Energy partitioning and vibrational mode heating", Journal of Chemical Physics, 131(22), 224513/1-224513/11 (2009).

Jon P. Camden, Richard Dawes, Donald L. Thompson, "Application of Interpolating Moving Least Squares (IMLS) Fitting to Hypervelocity Collision Dynamics: O(3 P)+HCL", Journal of Physical Chemistry A, 113(16), 4626-4630 (2009).

Richard Dawes, Albert F. Wagner, Donald L. Thompson, "Ab Initio Predictions of Wavenumber Accurate Spectroscopy: 1CH2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces", Journal of Physical Chemistry A, 113(16), 4709-4721 (2009).

Richard Dawes, Alessio Passalacqua, Albert F. Wagner, Thomas D. Sewell, Michael Minkoff, Donald L. Thompson, "Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space", Journal of Chemical Physics, 130(14), 144107/1-144107/9 (2009).