Publications

2024:

Illuminating the origins: Through the kaleidoscopic glass of the Sagrada Familia, a cascade of amino acids, peptides, and small proteins emerge, symbolizing the quest from mystic origins to scientific enlightenment. This vivid artwork captures a transformative journey, mapping the path from mystical beginnings to the concrete foundations of biochemical evolution. See publication.
  • Hannah Pollak, Matteo T. Degiacomi, and Valentina Erastova. “Modelling realistic clay systems with ClayCode.” Journal of Chemical Theory and Computation, (2024): in press. DOI:10.1021/acs.jctc.4c00987
  • Rixin Zhao, Haitao Xue, Shuangfang Lu, H. Chris Greenwell, and Valentina Erastova. “Molecular dynamics of quantitative evaluation of confined fluid occurrence characteristics in nanopores media and the influencing mechanism: pore size and pore geometry.” Physics of Fluids, 36, no. 9 (2024): in press. DOI:10.1063/5.0226864
  • Sarah V. Stewart and Valentina Erastova.  “Understanding the Role of Layered Minerals in the Emergence and Preservation of Proto-Proteins and Detection of Traces of Early Life.” Accounts of Chemical Research, 57, no. 17 (2024): 2453-2463. DOI:10.1021/acs.accounts.4c00173
  • Valentina Erastova, Ivana R. Evans, William N. Glossop, Songül Guryel, Paul Hodgkinson, Hannah E. Kerr, Vasily S. Oganesyan, Lorna K. Softley, Helen M. Wickins, and Mark R. Wilson. “Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation.” Journal of the American Chemical Society, 146, no. 27 (2024): 18360-18369. DOI:10.1021/jacs.4c03246 
  • Rixin Zhao, Haitao Xue, Shuangfang Lu, H. Chris Greenwell, and Valentina Erastova.”Revealing crucial effects of reservoir environment and hydrocarbon fractions on fluid behaviour in kaolinite pores.” Chemical Engineering Journal, 489 (2024): 151362. DOI:10.1016/j.cej.2024.151362 
  • Audrey Ngambia, Ondřej Mašek, and Valentina Erastova. “Development of biochar molecular models with controlled porosity.” Biomass and Bioenergy, 184 (2024): 107199. DOI:10.1016/j.biombioe.2024.107199 
  • Rosie Wood, Ondřej Mašek, and Valentina Erastova. “Developing a molecular-level understanding of biochar materials using public characterization data.” Cell Reports Physical Science, 5, no.7 (2024): 102036. DOI:10.1016/j.xcrp.2024.102036 
  • Rosie Wood, Ondřej Mašek, and Valentina Erastova. “Developing realistic molecular models of biochars.” Cell Reports Physical Science, 5, no.7 (2024): 102037. DOI: 10.1016/j.xcrp.2024.102037

2023:

  • Omar Nuruzade, Elshan Abdullayev, and Valentina Erastova. “Organic–Mineral Interactions under Natural Conditions: A Computational Study of Flavone Adsorption on Smectite Clay.” The Journal of Physical Chemistry C, 127, no. 27 (2023): 13167-13177. DOI:10.1021/acs.jpcc.3c00174
  • James Cumby, Matteo T. Degiacomi, Valentina Erastova, J. Jasmin Güven, Claire L. Hobday, Antonia S. J. S. Mey, Hannah Pollak, and Rafal Szabla. “Course materials for an introduction to data-driven chemistry.” Journal of Open Source Education, 6, no. 63 (2023): 192. DOI:10.21105/jose.00192
  • OoLEN, Silke Asche, Carla Bautista, David Boulesteix, Alexandre Champagne-Ruel, Cole Mathis, Omer Markovitch, Zhen Peng, Alyssa Adams, Avinash Vicholous Dass, Arnaud Buch, Eloi Camprubi, Enrico Sandro Colizzi, Stephanie Colón-Santos, Hannah Dromiack, Valentina Erastova, Amanda Garcia, Ghjuvan Grimaud, Aaron Halpern, Stuart A Harrison, Seán F. Jordan, Tony Z Jia, Amit Kahana, Artemy Kolchinsky, Odin Moron-Garcia, Ryo Mizuuchi, Jingbo Nan, Yuliia Orlova, Ben K. D. Pearce, Klaus Paschek, Martina Preiner, Silvana Pinna, Eduardo Rodríguez-Román, Loraine Schwander, Siddhant Sharma, Harrison B. Smith, Andrey Vieira, Joana C. Xavier, “What it takes to solve the Origin(s) of Life: an integrated review of techniques.” ArXiv (2023). DOI: arXiv:2308.11665

2022:

  • Stuart J. Goldie, Matteo T. Degiacomi, Shan Jiang, Stewart J. Clark, Valentina Erastova, and Karl S. Coleman. “Identification of Graphene Dispersion Agents through Molecular Fingerprints.” ACS Nano, 16, no. 10 (2022): 16109-16117. DOI:10.1021/acsnano.2c04406
  • Shansi Tian, Zhentao Dong, Bo Liu, Haitao Xue, Valentina Erastova, Min Wang, and Haiyang Yan. “Characteristics of gaseous/liquid hydrocarbon adsorption based on numerical simulation and experimental testing.” Molecules, 27, no. 14 (2022): 4590. DOI:10.3390/molecules27144590

2021:

  • Matteo T. Degiacomi, Shansi Tian, H. Chris Greenwell, and Valentina Erastova. “DynDen: Assessing convergence of molecular dynamics simulations of interfaces.” Computer Physics Communications, 269 (2021): 108126. DOI:10.1016/j.cpc.2021.108126
  • Shansi Tian, Leon Bowen, Bo Liu, Fang Zeng, Haitao Xue, Valentina Erastova, H. Chris Greenwell, Zhentao Dong, Rixin Zhao, and Jinzhong Liu. “A method for automatic shale porosity quantification using an Edge-Threshold Automatic Processing (ETAP) technique.” Fuel, 304 (2021): 121319. DOI:10.1016/j.fuel.2021.121319

2020:

  • Martina Preiner, Silke Asche, Sidney Becker, Holly C. Betts, Adrien Boniface, Eloi Camprubi, Kuhan Chandru, Valentina Erastova, Sriram G. Garg, Nozair Khawaja, Gladys Kostyrka, Rainer Machné, Giacomo Moggioli, Kamila B. Muchowska, Sinje Neukirchen, Benedikt Peter, Edith Pichlhöfer, Ádám Radványi, Daniele Rossetto, Annalena Salditt, Nicolas M. Schmelling, Filipa L. Sousa, Fernando D. K. Tria, Dániel Vörös and Joana C. Xavier  “The future of origin of life research: bridging decades-old divisions.” Life, 10, no. 3 (2020): 20. DOI:10.3390/life10030020 

2018:

  • Shansi Tian, Valentina Erastova, Shuangfang Lu, H. Chris Greenwell, Thomas R. Underwood, Haitao Xue, Fang Zeng, Guohui Chen, Chunzheng Wu, and Rixin Zhao. “Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces: Toward improved understanding of shale oil recovery.” Energy & Fuels, 32, no. 2 (2018): 1155-1165. DOI:10.1021/acs.energyfuels.7b02763 
  • Valentina Erastova, Kanittika Ruengkajorn, Jean-Charles Buffet, H. Chris Greenwell, and Dermot O’Hare. “Aqueous immiscible layered double hydroxides: synthesis, characterisation and molecular dynamics simulation.” Chemical Communications, 54, no. 35 (2018): 4394-4397. DOI:10.1039/c8cc00528a 

2017:

  • Valentina Erastova, Matteo T. Degiacomi, Donald G. Fraser, and H. Chris Greenwell. “Mineral surface chemistry control for origin of prebiotic peptides.” Nature Communications, 8, no. 1 (2017): 2033. DOI:10.1038/s41467-017-02248-y 
  • Valentina Erastova, Matteo T. Degiacomi, Dermot O’Hare, and H. Chris Greenwell. “Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides.” RSC Advances, 7, no. 9 (2017): 5076-5083. DOI:10.1039/C6RA26834J 

2016:

  • Thomas Underwood, Valentina Erastova, and H. Chris Greenwell. “Ion adsorption at clay-mineral surfaces: the Hofmeister series for hydrated smectite minerals.” Clays and Clay Minerals, 64, no. 4 (2016): 472-487. DOI:10.1346/CCMN.2016.0640310 
  • Thomas Underwood, Valentina Erastova and H. Chris Greenwell. “Wetting effects and molecular adsorption at hydrated kaolinite clay mineral surfaces.” The Journal of Physical Chemistry C, 120, no. 21 (2016): 11433-11449.DOI:10.1021/acs.jpcc.6b00187 
  • Valentina Erastova, Matteo T. Degiacomi and Mark R. Wilson. “Easy creation of polymeric systems for molecular dynamics with Assemble!.” Computer Physics Communications, 202 (2016): 304-309. DOI:10.1016/j.cpc.2015.12.026 
  • Valentina Erastova, Brian Gregoire, Dawn L. Geatches, Stewart J. Clark, H. Christopher Greenwell, and Donald G. Fraser. “Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals.” Geochimica et Cosmochimica Acta, 176 (2016): 239-258. DOI:10.1016/j.gca.2015.12.026

2015:

  • Thomas Underwood, Valentina Erastova, Pablo Cubillas, and H. Chris Greenwell. “Molecular dynamic simulations of montmorillonite–organic interactions under varying salinity: an insight into enhanced oil recovery.” The Journal of Physical Chemistry C, 119, no. 13 (2015): 7282-7294. DOI:10.1021/acs.jpcc.5b00555

2011:

  • Valentina Erastova, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, and Ángeles Peña-Gallego. “A computational study of the mechanism of the unimolecular elimination of α, β-unsaturated aldehydes in the gas phase.” Journal of molecular modelling, 17 (2011): 21-26. DOI:10.1007/s00894-010-0700-1  

THESIS

(under embargo until 2018)

  • Erastova, V. (2012). Molecular simulation studies of diesel and diesel additives (Doctoral dissertation, Durham University).
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