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Items where Department is "Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre"
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Number of items: 31.
Journal Article
Arefi, Hadi H., Corken, Daniel, Tautz, F. Stefan, Maurer, Reinhard J. and Wagner, Christian (2022) Design principles for metastable standing molecules. The Journal of Physical Chemistry C, 126 (15). pp. 6880-6891. doi:10.1021/acs.jpcc.2c01514 ISSN 1932-7455.
Bartok-Partay, Livia and Hantal, GyΓΆrgy (2022) Stability of the high-density Jagla liquid in 2D : sensitivity to parameterisation. Soft Matter, 18 (28). pp. 5261-5270. doi:10.1039/D2SM00491G ISSN 1744-683X.
Caldwell, Tracy A., Vickery, Owen N., Colburn, Jonathan David, Stansfeld, Phillip J. and Columbus, Linda (2022) Conformational dynamics of the membrane enzyme LspA upon antibiotic and substrate binding. Biophysical Journal, 121 (11). pp. 2078-2083. doi:10.1016/j.bpj.2022.04.038 ISSN 0006-3495.
Chaudhuri, Shayantan, Hall, Samuel J., Klein, Benedikt P., Walker, Marc, Logsdail, Andrew J., Macpherson, Julie V. and Maurer, Reinhard J. (2022) Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials, 3 (1). 6. doi:10.1038/s43246-022-00228-4 ISSN 2662-4443.
Gardner, James, Douglas-Gallardo, Oscar A., Stark, Wojciech G., Westermayr, Julia, Janke, Svenja Maria, Habershon, Scott and Maurer, Reinhard J. (2022) NQCDynamics.jl : a Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. The Journal of Chemical Physics, 156 (17). 174801 . doi:10.1063/5.0089436 ISSN 0021-9606.
Gasparotto, Piero, Fitzner, Martin, Cox, Stephen James, Sosso, Gabriele C. and Michaelides, Angelos (2022) How do interfaces alter the dynamics of supercooled water? Nanoscale, 14 (11). pp. 4254-4262. doi:10.1039/D2NR00387B ISSN 2040-3364.
Habershon, Scott (2022) Program synthesis of sparse algorithms for wave function and energy prediction in grid-based quantum simulations. Journal of Chemical Theory and Computation, 18 (4). pp. 2462-2478. doi:10.1021/acs.jctc.2c00035 ISSN 1549-9618.
Ismail, Idil, Chantreau Majerus, Raphael and Habershon, Scott (2022) Graph-driven reaction discovery : progress, challenges, and future opportunities. The Journal of Physical Chemistry A, 126 (40). pp. 7051-7069. doi:10.1021/acs.jpca.2c06408 ISSN 1089-5639.
Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Successes and challenges in using machine-learned activation energies in kinetic simulations. The Journal of Chemical Physics, 57 (1). 014109. doi:10.1063/5.0096027 ISSN 0021-9606.
Klein, Benedikt P., Ihle, Alexander, Kachel, Stefan R., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars, Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Ebeling, Daniel, Maurer, Reinhard J., Hilt, Gerhard, Tonner-Zech, Ralf, Schirmeisen, AndrΓ© and Gottfried, J. Michael (2022) Topological StoneβWales defects enhance bonding and electronic coupling at the graphene/metal interface. ACS Nano, 16 (8). pp. 11979-11987. doi:10.1021/acsnano.2c01952 ISSN 1936-086X.
Klein, Benedikt P., Stoodley, Matthew A., Edmondson, Matthew, Rochford, Luke A., Walker, Marc, Sattler, Lars, Weber, Sebastian M., Hilt, Gerhard, Williams, Leon B. S., Lee, Tien-Lin, Saywell, Alex, Maurer, Reinhard J. and Duncan, David A. (2022) Using polycyclic aromatic hydrocarbons for graphene growth on Cu(111) under ultra-high vacuum. Applied Physics Letters, 121 (19). 191603. doi:10.1063/5.0122914 ISSN 0003-6951.
Lea, Martin R., Stavros, Vasilios G. and Maurer, Reinhard J. (2022) Effect of electron donating/withdrawing groups on molecular photoswitching of functionalized hemithioindigo derivatives : a computational multireference study. ChemPhotoChem, 6 (7). e202100290. doi:10.1002/cptc.202100290 ISSN 2367-0932.
Litman, Y., PΓ³s, E. S., Box, C. L., Martinazzo, R., Maurer, R. J. and Rossi, M. (2022) Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory. The Journal of Chemical Physics, 156 (19). 194106. doi:10.1063/5.0088399 ISSN 0021-9606.
Litman, Y., PΓ³s, E. S., Box, C. L., Martinazzo, R., Maurer, R. J. and Rossi, M. (2022) Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications. The Journal of Chemical Physics, 156 (19). 194107. doi:10.1063/5.0088400 ISSN 0021-9606.
Miles, Christopher M., Hsu, Pin-Chia, Dixon, Ann M., Khalid, Syma and Sosso, Gabriele C. (2022) Lipid bilayers as potential ice nucleating agents. Physical Chemistry Chemical Physics, 24 (11). pp. 6476-6491. doi:10.1039/D1CP05465A ISSN 1463-9076.
Mousley, Philip J., Rochford, Luke A., Ryan, Paul T. P., Blowey, Philip J., Lawrence, James M., Duncan, David A., Hussain, Hadeel, Sohail, Billal S., Lee, Tien-Lin, Bell, Gavin R., Costantini, Giovanni, Maurer, Reinhard J., Nicklin, Christopher and Woodruff, D. P. (2022) Direct experimental evidence for substrate adatom incorporation into a molecular overlayer. The Journal of Physical Chemistry C, 126 (16). pp. 7346-7355. doi:10.1021/acs.jpcc.2c01432 ISSN 1932-7455.
Oluwole, Abraham O., Corey, Robin A., Brown, Chelsea M., HernΓ‘ndez-Rocamora, Victor M., Stansfeld, Phillip J., Vollmer, Waldemar, Bolla, Jani R. and Robinson, Carol V. (2022) Peptidoglycan biosynthesis is driven by lipid transfer along enzyme-substrate affinity gradients. Nature Communications, 13 (1). 2278. doi:10.1038/s41467-022-29836-x ISSN 2041-1723.
Radhakrishnan, Anjana, Brown, Chelsea M., Guy, Collette S., Cooper, Charlotte, Pacheco-GΓ³mez, RaΓΊl, Stansfeld, Phillip J. and Fullam, Elizabeth (2022) Interrogation of the pathogen box reveals small molecule ligands against the mycobacterial trehalose transporter LpqY-SugABC. RSC Medicinal Chemistry, 13 (10). pp. 1225-1233. doi:10.1039/D2MD00104G ISSN 2632-8682.
Richings, Gareth W. and Habershon, Scott (2022) Predicting molecular photochemistry using machine-learning-enhanced quantum dynamics simulations. Accounts of Chemical Research, 55 (2). pp. 209-220. doi:10.1021/acs.accounts.1c00665 ISSN 0001-4842.
Ryan, Paul, Blowey, Philip James, Sohail, Billal S., Rochford, Luke A., Duncan, David A., Lee, Tien-Lin, Starrs, Peter, Costantini, Giovanni, Maurer, Reinhard J. and Woodruff, David Phillip (2022) Thermodynamic driving forces for substrate atom extraction by adsorption of strong electron acceptor molecules. The Journal of Physical Chemistry C, 126 (13). pp. 6082-6090. doi:10.1021/acs.jpcc.2c00711 ISSN 1932-7447.
Silberberg, Jakob M., Stock, Charlott, Hielkema, Lisa, Corey, Robin A., Rheinberger, Jan, Wunnicke, Dorith, Dubach, Victor R. A., Stansfeld, Phillip J., HΓ€nelt, Inga and Paulino, Cristina (2022) Inhibited KdpFABC transitions into an E1 off-cycle state. eLife, 11 . doi:10.7554/elife.80988 ISSN 2050-084X.
Sosso, Gabriele C., Sudera, Prerna, Backes, Anna T., Whale, Thomas F., FrΓΆhlich-Nowoisky, Janine, Bonn, Mischa, Michaelides, Angelos and Backus, Ellen H. G. (2022) The role of structural order in heterogeneous ice nucleation. Chemical Science, 13 (17). pp. 5014-5026. doi:10.1039/D1SC06338C ISSN 2041-6520.
Szczuka, Conrad, Karasulu, Bora, Groh, Matthias F., Sayed, Farheen N., Sherman, Timothy J., Bocarsly, Joshua D., Vema, Sundeep, Menkin, Svetlana, Emge, Steffen P., Morris, Andrew J. and Grey, Clare P. (2022) Forced disorder in the solid solution Li3PβLi2S : a new class of fully reduced solid electrolytes for lithium metal anodes. Journal of the American Chemical Society, 144 (36). pp. 16350-16365. doi:10.1021/jacs.2c01913 ISSN 0002-7863.
Warren, Matthew T., Galpin, Iain, Bachtiger, Fabienne, Gibson, Matthew I. and Sosso, Gabriele C. (2022) Ice recrystallization inhibition by amino acids : the curious case of alpha- and beta-alanine. Journal of Physical Chemistry Letters, 13 (9). pp. 2237-2244. doi:10.1021/acs.jpclett.1c04080 ISSN 1948-7185.
Warren, Matthew T., Galpin, Iain, Hasan, Muhammad, Hindmarsh, Steven A., Padrnos, John D., Edwards-Gayle, Charlotte, Mathers, Robert T., Adams, Dave J., Sosso, Gabriele C. and Gibson, Matthew I. (2022) Minimalistic ice recrystallisation inhibitors based on phenylalanine. Chemical Communications, 58 (55). pp. 7658-7661. doi:10.1039/D2CC02531K ISSN 1359-7345.
Zhang, Liwei, Onat, Berk, Dusson, Geneviève, McSloy, Adam, Anand, G., Maurer, Reinhard J., Ortner, Christoph and Kermode, James R. (2022) Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models. npj Computational Materials, 8 (1). 158. doi:10.1038/s41524-022-00843-2 ISSN 2057-3960.
Zhang, Yaolong, Box, Connor L., SchΓ€fer, Tim, Kandratsenka, Alexander, Wodtke, Alec M., Maurer, Reinhard J. and Jiang, Bin (2022) Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter. Physical chemistry chemical physics : PCCP, 24 (33). pp. 19753-19760. doi:10.1039/d2cp03312g ISSN 1463-9084.
Dataset
Chantreau Majerus, Raphael, Robertson, Christopher and Habershon, Scott (2022) Data for Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations. [Dataset]
Habershon, Scott (2022) Data for Program synthesis of sparse algorithms for wave function and energy prediction in grid-based quantum simulations. [Dataset]
Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Data for Successes and challenges in using machine-learned activation energies in kinetic simulations. [Dataset]
Sosso, Gabriele C., Backus, Ellen, Sudera, Prerna, Backes, Anna T., Michaelides, Angelos, Whale, Thomas F., FrΓΆhlich-Nowoisky, Janine and Bonn, Mischa (2022) Data for The role of structural order in heterogeneous ice nucleation. [Dataset]