| Year |
Citation |
Score |
| 2023 |
Bostan D, Mandal B, Joy C, Żółtowski M, Lique F, Loreau J, Quintas-Sánchez E, Batista-Planas A, Dawes R, Babikov D. Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results. Physical Chemistry Chemical Physics : Pccp. PMID 38115799 DOI: 10.1039/d3cp05369e |
0.36 |
|
| 2023 |
Tajouo Tela H, Quintas-Sánchez E, Dubernet ML, Scribano Y, Dawes R, Gatti F, Ndengué S. Rovibrational states calculations of the HO-HCN heterodimer with the multiconfiguration time dependent Hartree method. Physical Chemistry Chemical Physics : Pccp. PMID 37966067 DOI: 10.1039/d3cp03225f |
0.383 |
|
| 2023 |
Olejnik A, Jóźwiak H, Gancewski M, Quintas-Sánchez E, Dawes R, Wcisło P. Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1Σ+)-O2(X3Σg-) system: Collision-induced line shape parameters for O2-perturbed R(0) 0-0 line in H35Cl. The Journal of Chemical Physics. 159. PMID 37782252 DOI: 10.1063/5.0169968 |
0.325 |
|
| 2023 |
Ndengué S, Quintas-Sánchez E, Dawes R, Blackstone CC, Osborn DL. Temperature Dependence of the Electronic Absorption Spectrum of NO. The Journal of Physical Chemistry. A. PMID 37384555 DOI: 10.1021/acs.jpca.3c02832 |
0.372 |
|
| 2022 |
Ajili Y, Quintas-Sánchez E, Mehnen B, Żuchowski PS, Brzęk F, El-Kork N, Gacesa M, Dawes R, Hochlaf M. Theoretical study of the CO-O van der Waals complex: potential energy surface and applications. Physical Chemistry Chemical Physics : Pccp. 24: 28984-28993. PMID 36420625 DOI: 10.1039/d2cp04101d |
0.383 |
|
| 2022 |
Zadrożny A, Jóźwiak H, Quintas-Sánchez E, Dawes R, Wcisło P. Ab initio quantum scattering calculations for the CO-O system and a new CO-O potential energy surface: O and air broadening of the R(0) line in CO. The Journal of Chemical Physics. 157: 174310. PMID 36347687 DOI: 10.1063/5.0115654 |
0.324 |
|
| 2022 |
Sun G, Han S, Zheng X, Song Y, Qin Y, Dawes R, Xie D, Zhang J, Guo H. Unimolecular dissociation dynamics of electronically excited HCO(ÃA''): rotational control of nonadiabatic decay. Faraday Discussions. PMID 35781478 DOI: 10.1039/d2fd00011c |
0.368 |
|
| 2021 |
Gancewski M, Jóźwiak H, Quintas-Sánchez E, Dawes R, Thibault F, Wcisło P. Fully quantum calculations of O-N scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line. The Journal of Chemical Physics. 155: 124307. PMID 34598560 DOI: 10.1063/5.0063006 |
0.345 |
|
| 2021 |
Ndengué S, Quintas-Sánchez E, Dawes R, Osborn D. The Low-Lying Electronic States of NO: Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum. The Journal of Physical Chemistry. A. PMID 34114826 DOI: 10.1021/acs.jpca.1c03482 |
0.475 |
|
| 2021 |
Bop CT, Quintas-Sánchez E, Sur S, Robin M, Lique F, Dawes R. Inelastic scattering in isotopologues of O-Ar: the effects of mass, symmetry, and density of states. Physical Chemistry Chemical Physics : Pccp. PMID 33666616 DOI: 10.1039/d1cp00326g |
0.375 |
|
| 2020 |
Quintas-Sánchez E, Dawes R, Wang XG, Carrington T. Computational study of the rovibrational spectrum of CO-N. Physical Chemistry Chemical Physics : Pccp. PMID 33016299 DOI: 10.1039/D0Cp04186F |
0.414 |
|
| 2020 |
Han S, Gunthardt CE, Dawes R, Xie D, North SW, Guo H. Origin of the "odd" behavior in the ultraviolet photochemistry of ozone. Proceedings of the National Academy of Sciences of the United States of America. PMID 32817468 DOI: 10.1073/Pnas.2006070117 |
0.42 |
|
| 2020 |
Khalifa MB, Quintas-Sánchez E, Dawes R, Hammami K, Wiesenfeld L. Rotational quenching of an interstellar gas thermometer: CH3CN⋯He collisions Physical Chemistry Chemical Physics. 22: 17494-17502. PMID 32716451 DOI: 10.1039/D0Cp02985H |
0.44 |
|
| 2020 |
Quintas-Sánchez E, Dawes R, Lee K, McCarthy MC. Automated Construction of Potential Energy Surfaces Suitable to Describe van der Waals Complexes With Highly-Excited Nascent Molecules: The Rotational Spectra of Ar-CS() and Ar-SiS(). The Journal of Physical Chemistry. A. PMID 32368913 DOI: 10.1021/Acs.Jpca.0C02685 |
0.462 |
|
| 2020 |
Yang D, Zuo J, Huang J, Hu X, Dawes R, Xie D, Guo H. A Global Full-Dimensional Potential Energy Surface for the KRb Complex and Its Lifetime. The Journal of Physical Chemistry Letters. PMID 32163714 DOI: 10.1021/Acs.Jpclett.0C00518 |
0.462 |
|
| 2020 |
Sur S, Ndengué SA, Quintas-Sánchez E, Bop C, Lique F, Dawes R. Rotationally inelastic scattering of O-Ar: state-to-state rates with the multiconfigurational time dependent Hartree method. Physical Chemistry Chemical Physics : Pccp. PMID 31904066 DOI: 10.1039/C9Cp06501F |
0.5 |
|
| 2019 |
Ndengué S, Scribano Y, Gatti F, Dawes R. State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method. The Journal of Chemical Physics. 151: 134301. PMID 31594314 DOI: 10.1063/1.5119381 |
0.508 |
|
| 2019 |
Castro-Juárez E, Wang XG, Carrington T, Quintas-Sánchez E, Dawes R. Computational study of the ro-vibrational spectrum of CO-CO. The Journal of Chemical Physics. 151: 084307. PMID 31470713 DOI: 10.1063/1.5119762 |
0.5 |
|
| 2019 |
Desrousseaux B, Quintas-Sánchez E, Dawes R, Lique F. Collisional Excitation of CF by H: Potential Energy Surface and Rotational Cross Sections. The Journal of Physical Chemistry. A. PMID 31339715 DOI: 10.1021/Acs.Jpca.9B05538 |
0.404 |
|
| 2019 |
Welch BK, Dawes R, Bross DH, Ruscic B. An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families. The Journal of Physical Chemistry. A. PMID 31244124 DOI: 10.1021/Acs.Jpca.9B04381 |
0.314 |
|
| 2019 |
Hu X, Zuo J, Xie C, Dawes R, Guo H, Xie D. An ab initio based full-dimensional potential energy surface for OH + O ⇄ HO and low-lying vibrational levels of HO. Physical Chemistry Chemical Physics : Pccp. PMID 31210189 DOI: 10.1039/C9Cp02206F |
0.513 |
|
| 2019 |
Sur S, Quintas-Sánchez E, Ndengué SA, Dawes R. Development of a potential energy surface for the O-Ar system: rovibrational states of the complex. Physical Chemistry Chemical Physics : Pccp. PMID 30892345 DOI: 10.1039/C9Cp01044K |
0.558 |
|
| 2019 |
Han S, Zheng X, Ndengué S, Song Y, Dawes R, Xie D, Zhang J, Guo H. Dynamical interference in the vibronic bond breaking reaction of HCO. Science Advances. 5: eaau0582. PMID 30613767 DOI: 10.1126/Sciadv.Aau0582 |
0.434 |
|
| 2019 |
Faure A, Dagdigian PJ, Rist C, Dawes R, Quintas-Sánchez E, Lique F, Hochlaf M. Interaction of Chiral Propylene Oxide (CH3CHCH2O) with Helium: Potential Energy Surface and Scattering Calculations Acs Earth and Space Chemistry. 3: 964-972. DOI: 10.1021/Acsearthspacechem.9B00069 |
0.45 |
|
| 2019 |
Ndengué SA, Scribano Y, Benoit DM, Gatti F, Dawes R. Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach Chemical Physics Letters. 715: 347-353. DOI: 10.1016/J.Cplett.2018.11.035 |
0.461 |
|
| 2018 |
Quintas-Sánchez E, Dawes R. AUTOSURF: A Freely Available Program to Construct Potential Energy Surfaces. Journal of Chemical Information and Modeling. PMID 30576134 DOI: 10.1021/Acs.Jcim.8B00784 |
0.406 |
|
| 2018 |
McCarthy MC, Ndengué SA, Dawes R. The rotational spectrum and potential energy surface of the Ar-SiO complex. The Journal of Chemical Physics. 149: 134308. PMID 30292225 DOI: 10.1063/1.5048202 |
0.45 |
|
| 2018 |
Ndengue SA, Dawes R, Gatti F, Guo H. The Influence of Renner-Teller Coupling between Electronic States on H+CO Inelastic Scattering. The Journal of Physical Chemistry. A. PMID 30005166 DOI: 10.1021/Acs.Jpca.8B05235 |
0.512 |
|
| 2018 |
Barclay AJ, McKellar ARW, Moazzen-Ahmadi N, Dawes R, Wang XG, Carrington T. Infrared spectrum and intermolecular potential energy surface of the CO-O dimer. Physical Chemistry Chemical Physics : Pccp. PMID 29781029 DOI: 10.1039/C8Cp02282H |
0.509 |
|
| 2018 |
Cybulski H, Henriksen C, Dawes R, Wang XG, Bora N, Avila G, Carrington T, Fernández B. Ab initio study of the CO-N complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum. Physical Chemistry Chemical Physics : Pccp. PMID 29696291 DOI: 10.1039/C8Cp01373J |
0.484 |
|
| 2018 |
Nyambo S, Uhler B, Muzangwa L, Ivanov M, Welch BK, Dawes R, Reid SA. Reactive pathways in the bromobenzene-ammonia dimer cation radical: Evidence for a roaming halogen radical Journal of Molecular Structure. 1172: 113-118. DOI: 10.1016/J.Molstruc.2017.11.122 |
0.379 |
|
| 2018 |
Dawes R, Quintas‐Sánchez E. The Construction Of Ab Initio‐Based Potential Energy Surfaces Reviews in Computational Chemistry. 199-263. DOI: 10.1002/9781119518068.Ch5 |
0.405 |
|
| 2017 |
Powell AD, Dattani NS, Spada RFK, Machado FBC, Lischka H, Dawes R. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. The Journal of Chemical Physics. 147: 094306. PMID 28886655 DOI: 10.1063/1.4990673 |
0.441 |
|
| 2017 |
Ndengué S, Dawes R, Gatti F, Meyer H. Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach Chemical Physics Letters. 668: 42-46. DOI: 10.1016/J.Cplett.2016.12.012 |
0.377 |
|
| 2016 |
Powell AD, Dawes R. Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2. The Journal of Chemical Physics. 145: 224308. PMID 27984913 DOI: 10.1063/1.4971378 |
0.369 |
|
| 2016 |
Huang M, Miller TA, Kline ND, Dawes R. Studies via Near-IR Cavity Ringdown Spectroscopy and Electronic Structure Calculations of the Products of the Photolysis of Dihalomethane/N2/O2 Mixtures. The Journal of Physical Chemistry. A. PMID 27978619 DOI: 10.1021/Acs.Jpca.6B10632 |
0.465 |
|
| 2016 |
Li J, Dawes R, Guo H. An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2. Physical Chemistry Chemical Physics : Pccp. PMID 27757464 DOI: 10.1039/C6Cp06232F |
0.492 |
|
| 2016 |
Walker KM, Dumouchel F, Lique F, Dawes R. The first potential energy surfaces for the C6H(-)-H2 and C6H(-)-He collisional systems and their corresponding inelastic cross sections. The Journal of Chemical Physics. 145: 024314. PMID 27421412 DOI: 10.1063/1.4955200 |
0.402 |
|
| 2016 |
Ndengué SA, Dawes R, Guo H. A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states. The Journal of Chemical Physics. 144: 244301. PMID 27369509 DOI: 10.1063/1.4954374 |
0.526 |
|
| 2016 |
Ndengué S, Dawes R, Wang XG, Carrington T, Sun Z, Guo H. Calculated vibrational states of ozone up to dissociation. The Journal of Chemical Physics. 144: 074302. PMID 26896981 DOI: 10.1063/1.4941559 |
0.51 |
|
| 2016 |
Dawes R, Ndengué SA. Single- and multireference electronic structure calculations for constructing potential energy surfaces International Reviews in Physical Chemistry. 35: 441-478. DOI: 10.1080/0144235X.2016.1195102 |
0.461 |
|
| 2016 |
Lolur P, Dawes R, Heaven MC. Theoretical study of vibronic perturbations in magnesium carbide Molecular Physics. 114: 162-171. DOI: 10.1080/00268976.2015.1087601 |
0.763 |
|
| 2016 |
Donoghue G, Wang X, Dawes R, Carrington T. Computational study of the rovibrational spectra of CO2–C2H2 and CO2–C2D2 Journal of Molecular Spectroscopy. 330: 170-178. DOI: 10.1016/J.Jms.2016.06.012 |
0.416 |
|
| 2015 |
Yu HG, Ndengue S, Li J, Dawes R, Guo H. Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations. The Journal of Chemical Physics. 143: 084311. PMID 26328847 DOI: 10.1063/1.4929707 |
0.469 |
|
| 2015 |
Ndengué SA, Dawes R, Gatti F, Meyer HD. Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method. The Journal of Physical Chemistry. A. PMID 26070014 DOI: 10.1021/Acs.Jpca.5B04642 |
0.41 |
|
| 2015 |
Nyambo S, Karshenas C, Reid SA, Lolur P, Dawes R. Towards a global model of spin-orbit coupling in the halocarbenes. The Journal of Chemical Physics. 142: 214304. PMID 26049493 DOI: 10.1063/1.4921466 |
0.739 |
|
| 2015 |
Sun Z, Yu D, Xie W, Hou J, Dawes R, Guo H. Kinetic isotope effect of the (16)O + (36)O2 and (18)O + (32)O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study. The Journal of Chemical Physics. 142: 174312. PMID 25956105 DOI: 10.1063/1.4919861 |
0.385 |
|
| 2015 |
Li J, Jiang B, Song H, Ma J, Zhao B, Dawes R, Guo H. From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O((3)P)] Reactions. The Journal of Physical Chemistry. A. 119: 4667-87. PMID 25886142 DOI: 10.1021/Acs.Jpca.5B02510 |
0.457 |
|
| 2015 |
Ndengué SA, Dawes R, Gatti F. Rotational Excitations in CO-CO Collisions at Low Temperature: Time-Independent and Multiconfigurational Time-Dependent Hartree Calculations. The Journal of Physical Chemistry. A. 119: 7712-23. PMID 25867047 DOI: 10.1021/Acs.Jpca.5B01022 |
0.462 |
|
| 2015 |
Xie W, Liu L, Sun Z, Guo H, Dawes R. State-to-state reaction dynamics of (18)O+(32)O2 studied by a time-dependent quantum wavepacket method. The Journal of Chemical Physics. 142: 064308. PMID 25681907 DOI: 10.1063/1.4907229 |
0.49 |
|
| 2015 |
Dawes R, Jiang B, Guo H. UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO). Journal of the American Chemical Society. 137: 50-3. PMID 25470300 DOI: 10.1021/Ja510736D |
0.445 |
|
| 2015 |
Majumder M, Ndengue SA, Dawes R. Automated construction of potential energy surfaces Molecular Physics. DOI: 10.1080/00268976.2015.1096974 |
0.429 |
|
| 2015 |
Majumder M, Hegger SE, Dawes R, Manzhos S, Wang XG, Tucker C, Li J, Guo H. Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations Molecular Physics. 113: 1823-1833. DOI: 10.1080/00268976.2015.1015642 |
0.417 |
|
| 2015 |
Manzhos S, Dawes R, Carrington T. Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces International Journal of Quantum Chemistry. 115: 1012-1020. DOI: 10.1002/Qua.24795 |
0.382 |
|
| 2014 |
Li J, Carter S, Bowman JM, Dawes R, Xie D, Guo H. High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO). The Journal of Physical Chemistry Letters. 5: 2364-9. PMID 26279560 DOI: 10.1021/Jz501059M |
0.501 |
|
| 2014 |
Li Y, Sun Z, Jiang B, Xie D, Dawes R, Guo H. Communication: Rigorous quantum dynamics of O + O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients. The Journal of Chemical Physics. 141: 081102. PMID 25172996 DOI: 10.1063/1.4894069 |
0.477 |
|
| 2014 |
Wagner AF, Dawes R, Continetti RE, Guo H. Theoretical/experimental comparison of deep tunneling decay of quasi-bound H(D)OCO to H(D) + CO₂. The Journal of Chemical Physics. 141: 054304. PMID 25106584 DOI: 10.1063/1.4891675 |
0.441 |
|
| 2014 |
Kalume A, George L, Powell AD, Dawes R, Reid SA. Photoinduced electron transfer in donor-acceptor complexes of ethylene with molecular and atomic iodine. The Journal of Physical Chemistry. A. 118: 6838-45. PMID 25075444 DOI: 10.1021/Jp412212H |
0.312 |
|
| 2014 |
Brown J, Wang XG, Carrington T, Grubbs GS, Dawes R. Computational study of the rovibrational spectrum of CO₂-CS₂. The Journal of Chemical Physics. 140: 114303. PMID 24655176 DOI: 10.1063/1.4867792 |
0.5 |
|
| 2014 |
Lolur P, Dawes R. 3D Printing of Molecular Potential Energy Surface Models Journal of Chemical Education. 91: 1181-1184. DOI: 10.1021/Ed500199M |
0.725 |
|
| 2013 |
Dawes R, Lolur P, Li A, Jiang B, Guo H. Communication: An accurate global potential energy surface for the ground electronic state of ozone. The Journal of Chemical Physics. 139: 201103. PMID 24289336 DOI: 10.1063/1.4837175 |
0.783 |
|
| 2013 |
Jasper AW, Dawes R. Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)). The Journal of Chemical Physics. 139: 154313. PMID 24160519 DOI: 10.1063/1.4825204 |
0.496 |
|
| 2013 |
Perry JW, Dawes R, Wagner AF, Thompson DL. A classical trajectory study of the intramolecular dynamics, isomerization, and unimolecular dissociation of HO2. The Journal of Chemical Physics. 139: 084319. PMID 24007009 DOI: 10.1063/1.4818879 |
0.503 |
|
| 2013 |
Li J, Dawes R, Guo H. Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O. The Journal of Chemical Physics. 139: 074302. PMID 23968087 DOI: 10.1063/1.4817967 |
0.499 |
|
| 2013 |
Nguyen TL, Li J, Dawes R, Stanton JF, Guo H. Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction. The Journal of Physical Chemistry. A. 117: 8864-72. PMID 23947780 DOI: 10.1021/Jp4069448 |
0.497 |
|
| 2013 |
Dawes R, Wang XG, Carrington T. CO dimer: new potential energy surface and rovibrational calculations. The Journal of Physical Chemistry. A. 117: 7612-30. PMID 23738948 DOI: 10.1021/Jp404888D |
0.489 |
|
| 2013 |
Perry JW, Dawes R, Wagner AF, Thompson DL. Publisher's Note: “A classical trajectory study of the intramolecular dynamics, isomerization, and unimolecular dissociation of HO2” [J. Chem. Phys.139, 084319 (2013)] Journal of Chemical Physics. 139: 159903. DOI: 10.1063/1.4826557 |
0.337 |
|
| 2012 |
Barker BJ, Antonov IO, Merritt JM, Bondybey VE, Heaven MC, Dawes R. Experimental and theoretical studies of the electronic transitions of BeC. The Journal of Chemical Physics. 137: 214313. PMID 23231237 DOI: 10.1063/1.4768548 |
0.495 |
|
| 2012 |
Tao C, Richmond CA, Mukarakate C, Kable SH, Bacskay GB, Brown EC, Dawes R, Lolur P, Reid SA. Spectroscopy and dynamics of the predissociated, quasi-linear S2 state of chlorocarbene. The Journal of Chemical Physics. 137: 104307. PMID 22979859 DOI: 10.1063/1.4748972 |
0.759 |
|
| 2012 |
Li J, Dawes R, Guo H. An ab initio based full-dimensional global potential energy surface for FH2O(X2A') and dynamics for the F + H2O → HF + HO reaction. The Journal of Chemical Physics. 137: 094304. PMID 22957566 DOI: 10.1063/1.4748857 |
0.498 |
|
| 2012 |
Ma J, Guo H, Dawes R. Low temperature rate constants for the N + CN → N2 + C reaction: two-dimensional quantum capture calculations on an accurate potential energy surface. Physical Chemistry Chemical Physics : Pccp. 14: 12090-3. PMID 22864388 DOI: 10.1039/C2Cp41621B |
0.421 |
|
| 2012 |
Li J, Xie C, Ma J, Wang Y, Dawes R, Xie D, Bowman JM, Guo H. Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface. The Journal of Physical Chemistry. A. 116: 5057-67. PMID 22574932 DOI: 10.1021/Jp302278R |
0.51 |
|
| 2012 |
Brown J, Wang XG, Dawes R, Carrington T. Computational study of the rovibrational spectrum of (OCS)2. The Journal of Chemical Physics. 136: 134306. PMID 22482551 DOI: 10.1016/j.jms.2016.08.006 |
0.387 |
|
| 2012 |
Thangavel A, Sotiriou-Leventis C, Dawes R, Leventis N. Orientation of pyrylium guests in cucurbituril hosts. The Journal of Organic Chemistry. 77: 2263-71. PMID 22339810 DOI: 10.1021/Jo202434Z |
0.328 |
|
| 2012 |
Li J, Wang Y, Jiang B, Ma J, Dawes R, Xie D, Bowman JM, Guo H. Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction. The Journal of Chemical Physics. 136: 041103. PMID 22299853 DOI: 10.1063/1.3680256 |
0.471 |
|
| 2011 |
Dawes R, Dwyer JR, Qu W, Gough KM. QTAIM investigation of the electronic structure and large Raman scattering intensity of bicyclo-[1.1.1]-pentane. The Journal of Physical Chemistry. A. 115: 13149-57. PMID 21942817 DOI: 10.1021/Jp205658Z |
0.342 |
|
| 2011 |
Richmond C, Tao C, Mukarakate C, Dawes R, Brown EC, Kable SH, Reid SA. Optical-optical double resonance spectroscopy of the quasi-linear S2 state of CHF and CDF. II. Predissociation and mode-specific dynamics. The Journal of Chemical Physics. 135: 104316. PMID 21932902 DOI: 10.1063/1.3633772 |
0.512 |
|
| 2011 |
Tao C, Richmond C, Mukarakate C, Dawes R, Kable SH, Reid SA. Optical-optical double resonance spectroscopy of the quasi-linear S2 state of CHF and CDF. I. Spectroscopic analysis. The Journal of Chemical Physics. 135: 104315. PMID 21932901 DOI: 10.1063/1.3633724 |
0.483 |
|
| 2011 |
Dawes R, Lolur P, Ma J, Guo H. Communication: highly accurate ozone formation potential and implications for kinetics. The Journal of Chemical Physics. 135: 081102. PMID 21895148 DOI: 10.1063/1.3632055 |
0.742 |
|
| 2011 |
Wang XG, Carrington T, Dawes R, Jasper AW. The vibration-rotation-tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2 Journal of Molecular Spectroscopy. 268: 53-65. DOI: 10.1016/J.Jms.2011.03.017 |
0.434 |
|
| 2011 |
Sivaramakrishnan R, Michael JV, Wagner AF, Dawes R, Jasper AW, Harding LB, Georgievskii Y, Klippenstein SJ. Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory Combustion and Flame. 158: 618-632. DOI: 10.1016/J.Combustflame.2010.12.017 |
0.358 |
|
| 2010 |
Siavosh-Haghighi A, Dawes R, Sewell TD, Thompson DL. A molecular dynamics study of classical vibrational spectra in hydrostatically compressed crystalline nitromethane. The Journal of Physical Chemistry. B. 114: 17177-86. PMID 21138330 DOI: 10.1021/Jp109106K |
0.315 |
|
| 2010 |
Li A, Xie D, Dawes R, Jasper AW, Ma J, Guo H. Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã (2)A(')) state of HO(2). The Journal of Chemical Physics. 133: 144306. PMID 20949999 DOI: 10.1063/1.3490642 |
0.54 |
|
| 2010 |
Dawes R, Wang XG, Jasper AW, Carrington T. Nitrous oxide dimer: a new potential energy surface and rovibrational spectrum of the nonpolar isomer. The Journal of Chemical Physics. 133: 134304. PMID 20942536 DOI: 10.1063/1.3494542 |
0.476 |
|
| 2010 |
Dawes R, Jasper AW, Tao C, Richmond C, Mukarakate C, Kableand SH, Reid SA. 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: 641-646. DOI: 10.1021/Jz900380A |
0.531 |
|
| 2010 |
Binder AJ, Dawes R, Jasper AW, Camden JP. 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: 2940-2945. DOI: 10.1021/Jz1011059 |
0.505 |
|
| 2009 |
Dawes R, Siavosh-Haghighi A, Sewell TD, Thompson DL. Shock-induced melting of (100)-oriented nitromethane: Energy partitioning and vibrational mode heating. The Journal of Chemical Physics. 131: 224513. PMID 20001063 DOI: 10.1063/1.3271349 |
0.366 |
|
| 2009 |
Siavosh-Haghighi A, Dawes R, Sewell TD, Thompson DL. Shock-induced melting of (100)-oriented nitromethane: structural relaxation. The Journal of Chemical Physics. 131: 064503. PMID 19691393 DOI: 10.1063/1.3202441 |
0.327 |
|
| 2009 |
Dawes R, Wagner AF, Thompson DL. Ab initio wavenumber accurate spectroscopy: 1CH2 and HCN vibrational levels on automatically generated IMLS potential energy surfaces. The Journal of Physical Chemistry. A. 113: 4709-21. PMID 19371124 DOI: 10.1021/Jp900409R |
0.428 |
|
| 2009 |
Camden JP, Dawes R, Thompson DL. Application of interpolating moving least squares fitting to hypervelocity collision dynamics: O(3P) + HCl. The Journal of Physical Chemistry. A. 113: 4626-30. PMID 19371121 DOI: 10.1021/Jp8113144 |
0.487 |
|
| 2009 |
Dawes R, Passalacqua A, Wagner AF, Sewell TD, Minkoff M, Thompson DL. Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space. The Journal of Chemical Physics. 130: 144107. PMID 19368429 DOI: 10.1063/1.3111261 |
0.458 |
|
| 2008 |
Dawes R, Thompson DL, Wagner AF, Minkoff M. Interpolating moving least-squares methods for fitting potential energy surfaces: a strategy for efficient automatic data point placement in high dimensions. The Journal of Chemical Physics. 128: 084107. PMID 18315033 DOI: 10.1063/1.2831790 |
0.421 |
|
| 2007 |
Dawes R, Thompson DL, Guo Y, Wagner AF, Minkoff M. Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points. The Journal of Chemical Physics. 126: 184108. PMID 17508793 DOI: 10.1063/1.2730798 |
0.416 |
|
| 2006 |
Manzhos S, Wang X, Dawes R, Carrington T. A nested molecule-independent neural network approach for high-quality potential fits. The Journal of Physical Chemistry. A. 110: 5295-304. PMID 16623455 DOI: 10.1021/Jp055253Z |
0.385 |
|
| 2006 |
Dawes R, Carrington T. Using simultaneous diagonalization and trace minimization to make an efficient and simple multidimensional basis for solving the vibrational Schrodinger equation. The Journal of Chemical Physics. 124: 054102. PMID 16468846 DOI: 10.1063/1.2162168 |
0.362 |
|
| 2005 |
Dawes R, Carrington T. How to choose one-dimensional basis functions so that a very efficient multidimensional basis may be extracted from a direct product of the one-dimensional functions: energy levels of coupled systems with as many as 16 coordinates. The Journal of Chemical Physics. 122: 134101. PMID 15847449 DOI: 10.1063/1.1863935 |
0.363 |
|
| 2004 |
Dawes R, Carrington T. A multidimensional discrete variable representation basis obtained by simultaneous diagonalization. The Journal of Chemical Physics. 121: 726-36. PMID 15260599 DOI: 10.1063/1.1758941 |
0.314 |
|
| 2000 |
Gough KM, Dwyer JR, Dawes R. Ab initio analysis of C—H and C—C stretching intensities in Raman spectra of hydrocarbons Canadian Journal of Chemistry. 78: 1035-1043. DOI: 10.1139/V00-098 |
0.326 |
|
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