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Yury V Suleimanov - Publications

Affiliations: 
Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
 Chemistry The Cyprus Institute, Nicosia, Cyprus 
 (Editor) Science, San Francisco, CA, United States 
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Year Citation  Score
2023 Zhang L, Zuo J, Suleimanov YV, Guo H. Ring Polymer Molecular Dynamics Approach to Quantum Dissociative Chemisorption Rates. The Journal of Physical Chemistry Letters. 7118-7125. PMID 37531595 DOI: 10.1021/acs.jpclett.3c01848  0.362
2021 Hickson KM, Bhowmick S, Suleimanov YV, Brandão J, Coelho DV. Experimental and theoretical studies of the gas-phase reactions of O(D) with HO and DO at low temperature. Physical Chemistry Chemical Physics : Pccp. PMID 34761769 DOI: 10.1039/d1cp04614d  0.371
2021 Novikov IS, Suleimanov YV, Shapeev AV. Assessing parameters for ring polymer molecular dynamics simulations at low temperatures: DH + H chemical reaction Chemical Physics Letters. 773: 138567. DOI: 10.1016/J.CPLETT.2021.138567  0.352
2020 Espinosa-Garcia J, Garcia-Chamorro M, Corchado JC, Bhowmick S, Suleimanov YV. VTST and RPMD kinetics study of the nine-body X + CH (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces. Physical Chemistry Chemical Physics : Pccp. 22: 13790-13801. PMID 32538410 DOI: 10.1039/D0Cp02238A  0.465
2019 Novikov IS, Shapeev AV, Suleimanov YV. Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H. The Journal of Chemical Physics. 151: 224105. PMID 31837691 DOI: 10.1063/1.5127561  0.553
2019 González-Lezana T, Bossion D, Scribano Y, Bhowmick S, Suleimanov YV. Dynamics of H + HeH( = 0, = 0) → H + He: Insight on the Possible Complex-Forming Behavior of the Reaction. The Journal of Physical Chemistry. A. 123: 10480-10489. PMID 31725286 DOI: 10.1021/acs.jpca.9b06122  0.398
2019 Naumkin F, Del Mazo-Sevillano P, Aguado A, Suleimanov YV, Roncero O. Zero- and high-pressure mechanisms in the complex forming reactions of OH with methanol and formaldehyde at low temperatures. Acs Earth & Space Chemistry. 3: 1158-1169. PMID 31511842 DOI: 10.1021/acsearthspacechem.9b00051  0.404
2019 Nuñez-Reyes D, Hickson KM, Larrégaray P, Bonnet L, González-Lezana T, Bhowmick S, Suleimanov YV. Experimental and Theoretical Study of the O(D) + HD Reaction. The Journal of Physical Chemistry. A. 123: 8089-8098. PMID 31464440 DOI: 10.1021/Acs.Jpca.9B06133  0.484
2019 Menendez M, Jambrina PG, Zanchet A, Verdasco E, Suleimanov YV, Aoiz FJ. New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O()+HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results. The Journal of Physical Chemistry. A. PMID 31461272 DOI: 10.1021/Acs.Jpca.9B06695  0.514
2019 Del Mazo-Sevillano P, Aguado A, Jiménez E, Suleimanov YV, Roncero O. Quantum Roaming in the Complex-Forming Mechanism of the Reactions of OH with Formaldehyde and Methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach. The Journal of Physical Chemistry Letters. 10: 1900-1907. PMID 30939028 DOI: 10.1021/Acs.Jpclett.9B00555  0.547
2018 Novikov IS, Suleimanov YV, Shapeev AV. Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning. Physical Chemistry Chemical Physics : Pccp. 20: 29503-29512. PMID 30457606 DOI: 10.1039/C8Cp06037A  0.467
2018 Bhowmick S, Bossion D, Scribano Y, Suleimanov YV. The low temperature D + H→ HD + H reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study. Physical Chemistry Chemical Physics : Pccp. 20: 26752-26763. PMID 30324962 DOI: 10.1039/c8cp05398g  0.512
2018 Kumar SS, Grussie F, Suleimanov YV, Guo H, Kreckel H. Low temperature rates for key steps of interstellar gas-phase water formation. Science Advances. 4: eaar3417. PMID 29942857 DOI: 10.1126/Sciadv.Aar3417  0.515
2018 Suleimanov YV, Aguado A, Gómez-Carrasco S, Roncero O. A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H + H → H + H Reaction. The Journal of Physical Chemistry Letters. 9: 2133-2137. PMID 29633841 DOI: 10.1021/Acs.Jpclett.8B00783  0.499
2018 Nuñez-Reyes D, Hickson KM, Larrégaray P, Bonnet L, González-Lezana T, Suleimanov YV. A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2 reaction at low temperature. Physical Chemistry Chemical Physics : Pccp. PMID 29372194 DOI: 10.1039/C7Cp07843A  0.548
2017 Grambow CA, Jamal A, Li YP, Green WH, Zádor J, Suleimanov YV. Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. Journal of the American Chemical Society. PMID 29271202 DOI: 10.1021/Jacs.7B11009  0.634
2017 Castillo JF, Suleimanov YV. A ring polymer molecular dynamics study of the OH + H2(D2) reaction. Physical Chemistry Chemical Physics. 19: 29170-29176. PMID 29067371 DOI: 10.1039/C7Cp05266A  0.518
2017 Espinosa-Garcia J, Rangel C, Suleimanov YV. Kinetics study of the CN + CH hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. 19: 19341-19351. PMID 28703823 DOI: 10.1039/C7Cp03499G  0.493
2017 Hickson KM, Suleimanov YV. Low-Temperature Experimental and Theoretical Rate Constants for the O(D) + H Reaction. The Journal of Physical Chemistry. A. 121: 1916-1923. PMID 28207257 DOI: 10.1021/Acs.Jpca.7B00722  0.438
2016 Rampino S, Suleimanov YV. Thermal Rate Coefficients for the Astrochemical Process C + CH → C + H by Ring Polymer Molecular Dynamics. The Journal of Physical Chemistry. A. 120: 9887-9893. PMID 27934333 DOI: 10.1021/Acs.Jpca.6B10592  0.568
2016 Hickson KM, Suleimanov YV. An experimental and theoretical investigation of the C(D) + D reaction. Physical Chemistry Chemical Physics : Pccp. 19: 480-486. PMID 27905604 DOI: 10.1039/C6Cp07381F  0.476
2016 Suleimanov YV, Aoiz FJ, Guo H. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications. The Journal of Physical Chemistry. A. PMID 27627634 DOI: 10.1021/Acs.Jpca.6B07140  0.539
2016 Suleimanov YV, Espinosa-Garcia J. Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction. The Journal of Physical Chemistry. B. 120: 1418-28. PMID 25853403 DOI: 10.1021/Acs.Jpcb.5B02103  0.569
2016 Suleimanov YV, Aoiz FJ, Guo H. ChemInform Abstract: Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications Cheminform. 47. DOI: 10.1002/CHIN.201650259  0.389
2015 Suleimanov YV, Green WH. Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods. Journal of Chemical Theory and Computation. 11: 4248-59. PMID 26575920 DOI: 10.1021/Acs.Jctc.5B00407  0.648
2015 Hickson KM, Loison JC, Guo H, Suleimanov YV. Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C((1)D) + H2 Reaction. The Journal of Physical Chemistry Letters. 6: 4194-9. PMID 26538033 DOI: 10.1021/Acs.Jpclett.5B02060  0.569
2015 Arseneau DJ, Fleming DG, Li Y, Li J, Suleimanov YV, Guo H. Rate Coefficient for the (4)Heµ + CH4 Reaction at 500 K: Comparison Between Theory and Experiment. The Journal of Physical Chemistry. B. PMID 26484648 DOI: 10.1021/Acs.Jpcb.5B08368  0.555
2015 Hele TJ, Suleimanov YV. Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates? The Journal of Chemical Physics. 143: 074107. PMID 26298115 DOI: 10.1063/1.4928599  0.58
2015 Kabeshov MA, Kysilka O, Rulíšek L, Suleimanov YV, Bella M, Malkov AV, Ko?ovský P. Cross-Aldol Reaction of Isatin with Acetone Catalyzed by Leucinol: A Mechanistic Investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26147182 DOI: 10.1002/Chem.201500536  0.517
2015 Kabeshov MA, Kysilka O, Rulíšek L, Suleimanov YV, Bella M, Malkov AV, Kočovský P. Inside Back Cover: Cross‐Aldol Reaction of Isatin with Acetone Catalyzed by Leucinol: A Mechanistic Investigation (Chem. Eur. J. 34/2015) Chemistry: a European Journal. 21: 12203-12203. DOI: 10.1002/Chem.201590155  0.502
2014 Pérez de Tudela R, Suleimanov YV, Richardson JO, Sáez Rábanos V, Green WH, Aoiz FJ. Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H. The Journal of Physical Chemistry Letters. 5: 4219-24. PMID 26278957 DOI: 10.1021/Jz502216G  0.669
2014 Prozument K, Suleimanov YV, Buesser B, Oldham JM, Green WH, Suits AG, Field RW. A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped-Pulse Rotational Spectroscopy and Kinetic Modeling. The Journal of Physical Chemistry Letters. 5: 3641-8. PMID 26278732 DOI: 10.1021/Jz501758P  0.574
2014 Li Y, Suleimanov YV, Guo H. Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O). The Journal of Physical Chemistry Letters. 5: 700-5. PMID 26270840 DOI: 10.1021/Jz500062Q  0.536
2014 Suleimanov YV, Kong WJ, Guo H, Green WH. Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)). The Journal of Chemical Physics. 141: 244103. PMID 25554129 DOI: 10.1063/1.4904080  0.647
2014 Gonzalez-Lavado E, Corchado JC, Suleimanov YV, Green WH, Espinosa-Garcia J. Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling. The Journal of Physical Chemistry. A. 118: 3243-52. PMID 24749673 DOI: 10.1021/Jp5028965  0.644
2014 Li Y, Suleimanov YV, Green WH, Guo H. Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4 → HCl + CH3 from ring polymer molecular dynamics. The Journal of Physical Chemistry. A. 118: 1989-96. PMID 24558961 DOI: 10.1021/Jp501043Z  0.674
2014 de Tudela RP, Suleimanov YV, Menéndez M, Castillo JF, Aoiz FJ. A ring polymer molecular dynamics study of the Cl + O3 reaction. Physical Chemistry Chemical Physics : Pccp. 16: 2920-7. PMID 24424851 DOI: 10.1039/c3cp54405b  0.534
2014 Espinosa-García J, Fernández-Ramos A, Suleimanov YV, Corchado JC. Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction Journal of Physical Chemistry A. 118: 554-560. PMID 24383979 DOI: 10.1021/Jp4118453  0.572
2014 Pérez De Tudela R, Suleimanov YV, Richardson JO, Sáez Rábanos V, Green WH, Aoiz FJ. Stress test for quantum dynamics approximations: Deep tunneling in the muonium exchange reaction D + HMu → DMu + H Journal of Physical Chemistry Letters. 5: 4219-4224. DOI: 10.1021/jz502216g  0.516
2014 Prozument K, Suleimanov YV, Buesser B, Oldham JM, Green WH, Suits AG, Field RW. A signature of roaming dynamics in the thermal decomposition of ethyl nitrite: Chirped-pulse rotational spectroscopy and kinetic modeling Journal of Physical Chemistry Letters. 5: 3641-3648. DOI: 10.1021/jz501758p  0.418
2013 Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects. The Journal of Physical Chemistry Letters. 4: 48-52. PMID 26291210 DOI: 10.1021/Jz3019513  0.651
2013 Allen JW, Green WH, Li Y, Guo H, Suleimanov YV. Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O. The Journal of Chemical Physics. 138: 221103. PMID 23781774 DOI: 10.1063/1.4811329  0.734
2013 Li Y, Suleimanov YV, Li J, Green WH, Guo H. Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics. The Journal of Chemical Physics. 138: 094307. PMID 23485294 DOI: 10.1063/1.4793394  0.675
2013 Suleimanov YV, de Tudela RP, Jambrina PG, Castillo JF, Sáez-Rábanos V, Manolopoulos DE, Aoiz FJ. A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction. Physical Chemistry Chemical Physics : Pccp. 15: 3655-65. PMID 23385468 DOI: 10.1039/C2Cp44364C  0.51
2013 Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring polymer molecular dynamics calculations of thermal rate constants for the O(3P) + CH4 → OH + CH3 reaction: Contributions of quantum effects Journal of Physical Chemistry Letters. 4: 48-52. DOI: 10.1021/jz3019513  0.563
2013 Suleimanov YV, Allen JW, Green WH. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics Computer Physics Communications. 184: 833-840. DOI: 10.1016/J.Cpc.2012.10.017  0.661
2012 Pérez de Tudela R, Aoiz FJ, Suleimanov YV, Manolopoulos DE. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H. The Journal of Physical Chemistry Letters. 3: 493-7. PMID 26286053 DOI: 10.1021/Jz201702Q  0.615
2012 Pérez De Tudela R, Aoiz FJ, Suleimanov YV, Manolopoulos DE. Chemical reaction rates from ring polymer molecular dynamics: Zero point energy conservation in Mu + H 2 → MuH + H Journal of Physical Chemistry Letters. 3: 493-497. DOI: 10.1021/jz201702q  0.373
2012 Suleimanov YV. Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics Journal of Physical Chemistry C. 116: 11141-11153. DOI: 10.1021/Jp302453Z  0.388
2011 Suleimanov YV, Collepardo-Guevara R, Manolopoulos DE. Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3. The Journal of Chemical Physics. 134: 044131. PMID 21280711 DOI: 10.1063/1.3533275  0.634
2010 Suleimanov YV. Zeeman relaxation of magnetically trapped Eu atoms Physical Review A. 81: 22701. DOI: 10.1103/Physreva.81.022701  0.306
2010 Collepardo-Guevara R, Suleimanov YV, Manolopoulos DE. Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)] The Journal of Chemical Physics. 133: 049902. DOI: 10.1063/1.3464477  0.476
2009 Collepardo-Guevara R, Suleimanov YV, Manolopoulos DE. Bimolecular reaction rates from ring polymer molecular dynamics. The Journal of Chemical Physics. 130: 174713. PMID 19425804 DOI: 10.1063/1.3127145  0.559
2009 Collepardo-Guevara R, Suleimanov YV, Manolopoulos DE. Publisher’s Note: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)] The Journal of Chemical Physics. 130: 219901. DOI: 10.1063/1.3147536  0.475
2008 Akopyan ME, Lukashov SS, Poretsky SA, Pravilov AM, Torgashkova AS, Buchachenko AA, Suleimanov YV. Dynamics and mechanism of the E-->D, D', beta, gamma, and delta nonadiabatic transitions induced in molecular iodine by collisions with CF4 and SF6 molecules. The Journal of Chemical Physics. 129: 114309. PMID 19044962 DOI: 10.1063/1.2978170  0.37
2008 Hutchison JM, O'Hern RR, Stephenson TA, Suleimanov YV, Buchachenko AA. Theoretical and experimental studies of collision-induced electronic energy transfer from v=0-3 of the E(0g +) ion-pair state of Br2: collisions with He and Ar. The Journal of Chemical Physics. 128: 184311. PMID 18532816 DOI: 10.1063/1.2912057  0.348
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