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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: 35.
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Bachtiger, Fabienne, Congdon, Thomas R., Stubbs, Christopher D., Gibson, Matthew I. and Sosso, Gabriele C. (2021) The atomistic details of the ice recrystallisation inhibition activity of PVA. Nature Communications, 12 (1). 1323. doi:10.1038/s41467-021-21717-z ISSN 2041-1723.
Bartok-Partay, Livia, CsΓ‘nyi, GΓ‘bor and Bernstein, Noam (2021) Nested sampling for materials. The European Physical Journal B, 94 . 159. doi:10.1140/epjb/s10051-021-00172-1 ISSN 1434-6028.
Blow, Katarina E., Quigley, David and Sosso, Gabriele C. (2021) The seven deadly sins : when computing crystal nucleation rates, the devil is in the details. The Journal of Chemical Physics, 155 (4). doi:10.1063/5.0055248 ISSN 0021-9606.
Box, Connor L., Zhang, Yaolong, Yin, Rongrong, Jiang, Bin and Maurer, Reinhard J. (2021) Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces. JACS Au, 1 (2). pp. 164-173. doi:10.1021/jacsau.0c00066 ISSN 2691-3704.
Burt, Alister, Cassidy, C. Keith, Stansfeld, Phillip J. and Gutsche, Irina (2021) Alternative architecture of the E. coli chemosensory array. Biomolecules, 11 (4). e495. doi:10.3390/biom11040495 ISSN 2218-273X.
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Chantreau Majerus, Raphael, Robertson, Christopher and Habershon, Scott (2021) Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations. The Journal of Chemical Physics, 155 (20). 204112. doi:10.1063/5.0064685 ISSN 0021-9606.
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Dalton, Jack, Richings, Gareth W., Woolley, Jack Matthew, Abiola, Temitope T., Habershon, Scott and Stavros, Vasilios G. (2021) Experimental and computational analysis of para-hydroxy methylcinnamate following photoexcitation. Molecules, 26 (24). e7621. doi:10.3390/molecules26247621 ISSN 1420-3049.
Dinsdale, Ria L., Pipatpolkai, Tanadet, Agostinelli, Emilio, Russell, Angela J., Stansfeld, Phillip J. and Tammaro, Paolo (2021) An outer-pore gate modulates the pharmacology of the TMEM16A channel. Proceedings of the National Academy of Sciences of the United States of America, 118 (34). e2023572118. doi:10.1073/pnas.2023572118 ISSN 0027-8424.
Douglas Gallardo, Oscar A., Box, Connor L. and Maurer, Reinhard J. (2021) Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters. Nanoscale, 13 (25). pp. 11058-11068. doi:10.1039/D1NR02033A ISSN 2040-3364.
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Habershon, Scott (2021) Data for Solving the Schrodinger equation using program synthesis. [Dataset]
Habershon, Scott (2021) Solving the SchrΓΆdinger equation using program synthesis. Journal of Chemical Physics, 155 . 154102. doi:10.1063/5.0062497 ISSN 0021-9606.
Habershon, Scott, Robertson, Christopher, Hyland, Ross, Lacey, Andrew J. D. and Havens, Sebastian (2021) Dataset for Identifying barrierless mechanisms for benzene formation in the interstellar medium using permutationally-invariant reaction discovery. [Dataset]
Herlihy, Anna, Geddes, Harry S., Sosso, Gabriele C., Bull, Craig L., Ridley, Christopher J., Goodwin, Andrew L., Senn, Mark S. and Funnell, Nicholas P. (2021) Recovering local structure information from highβpressure total scattering experiments. Journal of Applied Crystallography, 54 (6). pp. 1546-1554. doi:10.1107/s1600576721009420 ISSN 0021-8898.
Hofmann, Oliver T., Zojer, Egbert, HΓΆrmann, Lukas, Jeindl, Andreas and Maurer, Reinhard J. (2021) First-principles calculations of hybrid inorganicβorganic interfaces : from state-of-the-art to best practice. Physical Chemistry Chemical Physics, 23 (14). 8132-8180 . doi:10.1039/d0cp06605b ISSN 1463-9076.
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Kahk, J. Matthias, Michelitsch, Georg S., Maurer, Reinhard J., Reuter, Karsten and Lischner, Johannes (2021) Core electron binding energies in solids from periodic all-electron Ξ-self-consistent-field calculations. The Journal of Physical Chemistry Letters, 12 (38). pp. 9353-9359. doi:10.1021/acs.jpclett.1c02380 ISSN 1948-7185.
Karwal, Saurabh, Karasulu, Bora, Knoops, Harm C.M., Vandalon, Vincent, Kessels, Wilhelmus M.M. and Creatore, Mariadriana (2021) Atomic insights into the oxygen incorporation in atomic layer deposited conductive nitrides and its mitigation by energetic ions. Nanoscale, 13 (22). pp. 10092-10099. doi:10.1039/D0NR08921D ISSN 2040-3364.
Klein, Benedikt P., Hall, Samuel J. and Maurer, Reinhard J. (2021) The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra. Journal of Physics: Condensed Matter, 33 (15). 154005. doi:10.1088/1361-648x/abdf00 ISSN 1361-648X.
Klein, Benedikt P., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars E., Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Maurer, Reinhard J., Hilt, Gerhard and Gottfried, J. Michael (2021) Topology effects in molecular organic electronic materials : pyrene and azupyrene. ChemPhysChem, 22 (11). pp. 1065-1073. doi:10.1002/cphc.202100222 ISSN 1439-4235.
Knol, Marvin, Arefi, Hadi H., Corken, Daniel, Gardner, James, Tautz, F. Stefan, Maurer, Reinhard J. and Wagner, Christian (2021) The stabilization potential of a standing molecule. Science Advances, 7 (46). eabj9751. doi:10.1126/sciadv.abj9751 ISSN 2375-2548.
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Liu, Danqing, Kang, Minkyung, Perry, David, Chen, Chang-Hui, West, Geoffrey D., Xia, Xue, Chaudhuri, Shayantan, Laker, Zachary P. L., Wilson, Neil R., Meloni, Gabriel N., Melander, Marko M., Maurer, Reinhard J. and Unwin, Patrick R. (2021) Adiabatic versus non-adiabatic electron transfer at 2D electrode materials. Nature Communications, 12 (1). 7110. doi:10.1038/s41467-021-27339-9 ISSN 2041-1723.
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Mistry, M. V., Cottom, J., Patel, K., Shluger, A. L., Sosso, Gabriele C. and Pobegen, G. (2021) Modelling the interactions and diffusion of NO in amorphous SiO2. Modelling and Simulation in Materials Science and Engineering, 29 (3). 035008. doi:10.1088/1361-651X/abdc69 ISSN 0965-0393.
Moseng, Mitchell A., Lyu, Meinan, Pipatpolkai, Tanadet, Glaza, Przemyslaw, Emerson, Corey C., Stewart, Phoebe L., Stansfeld, Phillip J. and Yu, Edward W. (2021) Cryo-EM structures of CusA reveal a mechanism of metal-ion export. mBio, 12 (2). e00452-21. doi:10.1128/mBio.00452-21 ISSN 2150-7511.
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Pipatpolkai, Tanadet, Quetschlich, Daniel and Stansfeld, Phillip J. (2021) From bench to biomolecular simulation : phospholipid modulation of potassium channels. Journal of Molecular Biology . 167105. doi:10.1016/j.jmb.2021.167105 ISSN 0022-2836.
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Quetschlich, Daniel, Esser, Tim K., Newport, Thomas D., Fiorentino, Francesco, Shutin, Denis, Chen, Siyun, Davis, Rachel, Lovera, Silvia, Liko, Idlir, Stansfeld, Phillip J., Robinson, Carol V. and Martelli, Pier Luigi (2021) NaViA : a program for the visual analysis of complex mass spectra. Bioinformatics, 37 (24). pp. 4876-4878. doi:10.1093/bioinformatics/btab436 ISSN 1367-4803.
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Richings, Gareth W. and Habershon, Scott (2021) Analyzing grid-based direct quantum molecular dynamics using non-linear dimensionality reduction. Molecules, 26 (24). e7418. doi:10.3390/molecules26247418 ISSN 1420-3049.
Robertson, Christopher and Habershon, Scott (2021) Data for Simple position and orientation preconditioning scheme for minimum energy path calculations. [Dataset]
Robertson, Christopher and Habershon, Scott (2021) Simple position and orientation preconditioning scheme for minimum energy path calculations. Journal of Computational Chemistry, 42 (11). pp. 761-770. doi:10.1002/jcc.26495 ISSN 0192-8651.
Robertson, Christopher, Hyland, Ross, Lacey, Andrew J. D., Havens, Sebastian and Habershon, Scott (2021) Identifying barrierless mechanisms for benzene formation in the interstellar medium using permutationally invariant reaction discovery. Journal of Chemical Theory and Computation, 17 (4). pp. 2307-2322. doi:10.1021/acs.jctc.1c00046 ISSN 1549-9618.
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Silberberg, Jakob M., Corey, Robin A., Hielkema, Lisa, Stock, Charlott, Stansfeld, Phillip J., Paulino, Cristina and HΓ€nelt, Inga (2021) Deciphering ion transport and ATPase coupling in the intersubunit tunnel of KdpFABC. Nature Communications, 12 (1). 5098. doi:10.1038/s41467-021-25242-x ISSN 2041-1723.
Simcock, Patrick W., Bublitz, Maike, Cipcigan, Flaviu, Ryadnov, Maxim G., Crain, Jason, Stansfeld, Phillip J. and Sansom, Mark S. P. (2021) Membrane binding of antimicrobial peptides is modulated by lipid charge modification. Journal of Chemical Theory and Computation, 17 (2). pp. 1218-1228. doi:10.1021/acs.jctc.0c01025 ISSN 1549-9618.
Stevens, Corey A., Bachtiger, Fabienne, Kong, Xu-Dong, Abriata, Luciano A., Sosso, Gabriele C., Gibson, Matthew I. and Klok, Harm-Anton (2021) Data for A minimalistic cyclic ice-binding peptide from phage display. [Dataset]
Stevens, Corey A., Bachtiger, Fabienne, Kong, Xu-Dong, Abriata, Luciano A., Sosso, Gabriele C., Gibson, Matthew I. and Klok, Harm-Anton (2021) A minimalistic cyclic ice-binding peptide from phage display. Nature Communications, 12 (1). 2675. doi:10.1038/s41467-021-22883-w ISSN 2041-1723.
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Wang, Lifen, Chen, Ji, Cox, Stephen J., Liu, Lei, Sosso, Gabriele C., Li, Ning, Gao, Peng, Michaelides, Angelos, Wang, Enge and Bai, Xuedong (2021) Microscopic kinetics pathway of salt crystallization in graphene nanocapillaries. Physical Review Letters, 126 (13). 136001 . doi:10.1103/PhysRevLett.126.136001 ISSN 0031-9007.
Westermayr, Julia, Gastegger, Michael, SchΓΌtt, Kristoff T. and Maurer, Reinhard J. (2021) Perspective on integrating machine learning into computational chemistry and materials science. The Journal of Chemical Physics, 154 (23). 230903. doi:10.1063/5.0047760
Westermayr, Julia and Maurer, Reinhard J. (2021) Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science, 12 (32). pp. 10755-10764. doi:10.1039/D1SC01542G ISSN 2041-6520.