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| 25/07/26 | Unravelling the thermal promotion of associative NH3 decomposition in the 2D Dion-Jacobson perovskite HPrNb2O7: A theoretical investigation | Luo, MY; Li, YY; Stamatakis, M; Tsang, SCE | Appl. Catal. A-Gen. | 4.8 | 57 |
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| 10/07/26 | Correlation-driven phonon renormalization and the equation of state of γ-cerium | Wei, Y; Chen, SY; Plekhanov, E; Stich, I; Weber, C; Tomczak, JM | Phys. Rev. B | 6.2 | 64 |
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| 01/07/26 | Friction-induced electrochemical activation of platinum group metals via electromechanical coupling | Liu, CX; Zhu, ZR; Ouyang, WE; Pan, HR; Shi, ZJ; Chen, XX; Ewen, J; Zhang, J; Dini, D; Ma, M; Zeng, HB; Tian, Y; Meng, YG | Mater. Today | 24.1 | 71 |
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| 23/06/26 | Light-controlled inhibition of Gram-positive bacteria by photoswitchable amphiphilic lipids (PALs) | Fernandes, GFS; Kim, SH; Hind, CK; Furner-Pardoe, J; Romanopulos, J; Lorenz, CD; Mason, AJ; Sutton, JM; Castagnolo, D | RSC Med. Chem. | 4.6 | 49 |
| 15/06/26 | Chirality-Induced Spin Optimization in Lead-Free Metal-Halide Hybrids for High-Performance Flexible X-Ray Detectors | Liu, XM; Li, TS; Geng, C; Li, HJ; Cui, QY; Ma, C; Yang, Y; Tu, YC; Pi, JC; Yang, Z; Liu, SZ; Yuan, MJ; Zhang, LJ; Zhao, K | Angew. Chem.-Int. Edit. | 17.6 | 54 |
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| 20/05/26 | Data-driven exploration of AB2X4 (X = O, S, Se, Te) spinel chemical space | Detrattanawichai, P; Li, ZZ; Park, H; Mastej, KO; Walsh, A | Digit. Discov. | 5.6 | 69 |
| 05/05/26 | Triangulation of Guest Species in Porous Frameworks Using Solid-State NMR Spectroscopy and Quantum Chemical Calculations | Hurd, J; Ma, YJ; Schroder, M; Yang, SH; Lee, D | Anal. Chem. | 7.3 | 61 |
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| 16/04/26 | Comparative analysis of the mechanism and selectivity of CO2 hydrogenation on undoped and Fe-doped Rh(111) surfaces | Sun, SJ; Higham, MD; Catlow, CRA | Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. | 3.7 | 45 |
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| 25/02/26 | Optical spectroscopic determination of photoexcited small-polaron hopping in transition metal oxide photocatalysts | Tian, L; Sachs, M; Verga, LG; Kunzelmann, VF; Kafizas, A; Sharp, ID; Cushing, SK; Walsh, A; Durrant, JR | Chem. Sci. | 8.1 | 71 |
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| 15/01/26 | Machine learning-assisted exploration of covalent organic frameworks for short-chain per-and polyfluoroalkyl substances (PFAS) removal from water | Zhang, MR; Ma, T; Ozlek, M; Yazaydin, AO | J. Colloid Interface Sci. | 9.7 | 0 |
| 01/01/26 | Structure and analysis of a virulent chitinase from Listeria monocytogenes | Rehman, S; Baczynska, M; Zhang, BC; Lorenz, CD; Garnett, JA | BBA-Proteins Proteomics | 2.3 | 54 |
| 01/01/26 | Optimized selectivity in CO2 electrochemical reduction using amorphous CuNi catalysts: insights from density functional theory and machine learning simulations | Muthuperiyanayagam, A; Pedretti, E; Righi, MC; Di Tommaso, D | J. Energy Chem. | 14.9 | 68 |
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| 30/12/25 | Arg-Tyr cation-π interactions drive phase separation and β- sheet assembly in native spider dragline silk | Johnson, HR; Chalek, K; Elathram, N; Chau, AT; Domingo, AR; Aldana, JE; Nguyen, H; De Loera, A; Duarte, BA; Shapakidze, L; Onofrei, D; Debelouchina, GT; Lorenz, CD; Holland, GP | Proc. Natl. Acad. Sci. U. S. A. | 9.5 | 89 |
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| 21/12/25 | Breaking the Durability-Power Trade-Off: Boron-Directed Faceted O3 Cathodes for High-Rate Sodium-Ion Batteries | Song, TF; Manche, A; Xie, DR; Liu, BW; Wu, CL; Dong, B; Malakauskaite, R; Ovhal, M; Scanlon, DO; Kendrick, E | Adv. Energy Mater. | 25.5 | 45 |
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| 05/11/25 | Characterization and Energetic Property Evaluation of Novel Energetic Salts and Co-Crystals Formed with Nitropyrazoles and Pyridines | Atceken, N; Christopher, IL; Nichol, GS; Morrison, CA; Pulham, CR | Cryst. Growth Des. | 3.4 | 50 |
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| 22/10/25 | Photochemical Generation and Characterization of Alanine Imine: A Key Intermediate in Prebiotic Amino Acid Formation | Drabkin, VD; Thiehoff, C; Sandoval-Salinas, ME; Paczelt, V; Crespo-Otero, R; Eckhardt, AK | J. Am. Chem. Soc. | 15.6 | 67 |
| 22/10/25 | Core-level binding energies describe electrostatic potentials at nuclei for ionic liquids | Tompkins, FKT; Gousseva, E; Bennett, RA; Grau-Crespo, R; Lovelock, KRJ | Phys. Chem. Chem. Phys. | 3.676 | 56 |
| 21/10/25 | Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity | Bi, SP; Savory, CN; Squires, AG; Han, D; Spooner, KB; Scanlon, DO | J. Mater. Chem. A | 9.5 | 120 |
| 16/10/25 | Enhanced cycling stability of LiNiO2 cathodes through a Mg/W dual-cation modification strategy | Johnston, BIJ; Bolloju, S; Price, SWT; Squires, AG; Ganeshkumar, L; Ans, M; Gott, JA; Kaur, NS; McClelland, I; Booth, SG; Beale, AM; Jacques, SDM; Menon, AS; Scanlon, DO; Piper, LFJ; Cussen, SA | J. Mater. Chem. A | 9.5 | 98 |
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| 01/10/25 | Interfacial Thermal Transport of Gold Surfaces Coated with Heterogeneous Monolayers in a Binary Solvent | Deshmukh, A; Zeng, C; Wilton-Ely, JDET; Bresme, F | ACS Appl. Mater. Interfaces | 8.2 | 69 |
| 01/10/25 | Electronic Effects of Al Doping on the Mechanism of Methanol Formation on an Al Doped Cu/ZnO Interface Model | A, DAJ; Higham, MD; Catlow, CRA; Krossing, I | ChemCatChem | 3.9 | 104 |
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| 28/09/25 | Deciphering the molecular mechanisms of startle disease: The role of the Asn46Lys mutation in the glycine receptor | Clark, JA; Xue, GP; Molteni, C | J. Chem. Phys. | 3.7 | 58 |
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| 22/09/25 | Recrystallization Mechanisms of Aluminum and Aluminum Oxide Interfaces through Reactive Simulations | Zhao, H; Bresme, F | JACS Au | 8.7 | 47 |
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| 28/08/25 | Polymorph-Induced Reducibility and Electron Trapping Energetics of Nb and W Dopants in TiO2 | Chaudhari, A; Logsdail, AJ; Folli, A | J. Phys. Chem. C | 3.2 | 52 |
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| 01/07/25 | Water Nanofilms Mediate Adhesion and Heat Transfer at Hematite-Hydrocarbon Interfaces | Carman, F; Bresme, F; Wu, B; Dini, D; Ewen, JP | Adv. Mater. Interfaces | 5 | 85 |
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| 01/07/25 | Photocatalytic properties of SrTiO3 - Impact of (Co-)doping with Sc, Cr, Co, Ir and La | Nabi, AG; Hayat, M; Khan, S; Nazir, S; Hussain, A; Aman-ur-Rehman; Chass, GA; Di Tommaso, D | Next Mater. | 1.9 | 51 |
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| 15/05/25 | Probing the Structure and Dynamics of the [NH4]M(HCO2)3 Ferroelectric Phases: Dielectric Relaxation through Orientational Disorder | Hitchings, TJ; Wickins, HM; Burley, LG; Capelli, SC; Demmel, F; Phillips, AE; Hodgkinson, P; Saines, PJ | Chin. J. Chem. | 5.5 | 48 |
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| 06/05/25 | Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics | Kavanagh, SR; Nielsen, RS; Hansen, JL; Davidsen, RS; Hansen, O; Samli, AE; Vesborg, PCK; Scanlon, DO; Walsh, A | Energy Environ. Sci. | 32.4 | 141 |
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| 30/04/25 | Electric-Field Tunable THz Emission via Quantum Geometry in Dirac Semimetal | Li, ZQ; Yang, DS; Wang, F; Yang, YS; Guo, YY; Bao, D; Yin, TT; Tang, CS; Salim, T; Xi, LF; Boothroyd, C; Lam, YM; Peng, B; Battiato, M; Yang, H; Chia, EEM | Nano Lett. | 10.8 | 43 |
| 17/04/25 | Feasibility of D-D Nuclear Fusion Achieved by Chemical Methods: Quantum Chemical Analysis | Pang, SK | ACS Omega | 4.3 | 40 |
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| 21/03/25 | Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles | Demeyere, T; Ellaby, T; Sarwar, M; Thompsett, D; Skylaris, CK | ACS Catal. | 13.1 | 61 |
| 12/03/25 | Lattice-Matched Heterogeneous Nucleation Eliminates Defective Buried Interfaces in Halide Perovskites | Ahlawat, P; Clementi, C; Musil, F; Filip, MA; Dar, MI | Chem. Mat. | 8.6 | 162 |
| 03/03/25 | REMatch plus SOS: Machine-learning-accelerated structure prediction for supported metal nanoclusters | Zhang, YY; Butler, KT; Higham, MD; Catlow, RA | Phys. Rev. Mater. | 3.4 | 57 |
| 28/02/25 | Defects induce phase transition from dynamic to static rippling in graphene | Thiemann, FL; Scalliet, C; Michaelides, A; Avouris, P | Proc. Natl. Acad. Sci. U. S. A. | 9.1 | 79 |
| 26/02/25 | Interpolating numerically exact many-body wave functions for accelerated molecular dynamics | Rath, Y; Booth, GH | Nat. Commun. | 15.7 | 105 |
| 25/02/25 | Enabling ionic transport in Li3AlP2: the roles of defects and disorder | Hu, J; Squires, AG; Kondek, J; Johnson, MJ; Youd, AB; Vadhva, P; Paul, PP; Withers, PJ; Di Michiel, M; Keeble, DS; Hansen, MR; Scanlon, DO; Rettie, AJE | J. Mater. Chem. A | 9.5 | 68 |
| 21/02/25 | New Insights into the Intrinsic Transport Properties of Sb2O5 and ZnSb2O6 | Claes, R; Scanlon, DO | Phys. Status Solidi-Rapid Res. Lett. | 2 | 24 |
| 19/02/25 | Octahedral Tilt-Driven Phase Transitions in BaZrS3 Chalcogenide Perovskite | Kayastha, P; Fransson, E; Erhart, P; Whalley, L | J. Phys. Chem. Lett. | 4.7 | 73 |
| 12/02/25 | Optimisation of a P3 phase with superior high voltage reversibility | Linnell, SF; Choi, YS; Liao, YL; Pateli, IM; Naden, AB; Irvine, JTS; House, RA; Scanlon, DO; Armstrong, AR | J. Mater. Chem. A | 9.5 | 68 |
| 10/02/25 | PUCHIK: A Python Package To Analyze Molecular Dynamics Simulations of Aspherical Nanoparticles | Ishkhanyan, H; Santana-Bonilla, A; Lorenz, CD | J. Chem Inf. Model. | 5.3 | 46 |
| 10/02/25 | Automated Analysis of Soft Matter Interfaces, Interactions, and Self-Assembly with PySoftK | de Castro, RLR; Santana-Bonilla, A; Ziolek, RM; Lorenz, CD | J. Chem Inf. Model. | 5.3 | 34 |
| 07/02/25 | Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces | Shi, JH; Fulford, M; Salvalaglio, M; Molteni, C | J. Chem. Phys. | 3.7 | 86 |
| 03/02/25 | First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO2 and CH4 Conversion on Pt/HfC | Prats, H; Stamatakis, M | ACS Catal. | 13.1 | 58 |
| 01/02/25 | Metal nanoparticles encapsulation within multi-shell spongy-core porous microspheres for efficient tandem catalysis | Lu, T; Lin, WY; Guo, YC; Shao, ML; Bai, YY; Di Tommaso, D; Wang, XM; Zhang, X | J. Colloid Interface Sci. | 9.7 | 47 |
| 01/02/25 | Alkali Halide Aqueous Solutions Under Pressure: A Non-Equilibrium Molecular Dynamics Investigation of Thermal Transport and Thermodiffusion | Zhao, G; Bresme, F | Entropy | 2 | 63 |
| 01/02/25 | Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations | Damasceno, DA; Hue, KY; Miranda, CR; Müller, EA | Nanomaterials | 4.3 | 62 |
| 30/01/25 | Improving the Activity and Selectivity of a Scorpion-Derived Peptide, A3a, against Acinetobacter baumannii through Rational Design | Möller, DS; van der Walt, M; Oosthuizen, C; Serian, M; Serem, JC; Lorenz, CD; Mason, AJ; Bester, MJ; Gaspar, ARM | ACS Omega | 4.3 | 58 |
| 29/01/25 | Tuning electronic and optical properties of 2D polymeric C60 by stacking two layers | Shearsby, D; Wu, JQ; Yang, DK; Peng, B | Nanoscale | 5.098 | 21 |
| 28/01/25 | Carboxy-Amidated AamAP1-Lys has Superior Conformational Flexibility and Accelerated Killing of Gram-Negative Bacteria | Van Wyk, RJ; Serem, JC; Oosthuizen, CB; Semenya, D; Serian, M; Lorenz, CD; Mason, AJ; Bester, MJ; Gaspar, ARM | Biochemistry | 3 | 85 |
| 20/01/25 | Secondary Coordination Effects of Adjacent Metal Center in Metal-Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis | Ye, K; Han, YL; Hu, M; Hu, P; Ahlquist, MSG; Zhang, GZ | J. Phys. Chem. Lett. | 4.7 | 47 |
| 14/01/25 | Mapping inorganic crystal chemical space | Park, H; Onwuli, A; Butler, KT; Walsh, A | Faraday Discuss. | 3.1 | 24 |
| 14/01/25 | Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks | Lou, YC; Ganose, AM | Faraday Discuss. | 3.1 | 75 |
| 01/01/25 | Selective photocatalytic glucaric acid production from TEMPO-mediated glucose oxidation on alkalized carbon nitride | Wang, J; Zhao, Q; Li, Z; Xiao, YJ; Zhang, XW; Zhong, N; Zhao, H; Jine, LQ; Di Tommaso, D; Crespo-Otero, R; Kibria, MG; Hu, JG | Appl. Catal. B-Environ. Energy | 21.1 | 82 |
| 19/12/24 | Development of a Helmholtz free energy equation of state for fluid and solid phases via artificial neural networks | Chaparro, G; Müller, EA | Commun. Phys. | 5.8 | 74 |
| 10/12/24 | Impact of amorphous structure on CO2 electrocatalysis with Cu: A combined machine learning forcefield and DFT modelling approach | Muthuperiyanayagam, A; Di Tommaso, D | Electrochim. Acta | 5.6 | 61 |
| 06/12/24 | Crystal structure generation with autoregressive large language modeling | Antunes, LM; Butler, KT; Grau-Crespo, R | Nat. Commun. | 15.7 | 89 |
| 01/12/24 | Zirconium-doped ultrathin copper nanowires for C1 and C2+ products in electrochemical CO2 reduction reaction | Lin, WY; Palma, M; Di Tommaso, D | Mol. Catal. | 4.9 | 73 |
| 01/12/24 | Tuning the crystallinity of Cu-based electrocatalysts: Synthesis, structure, and activity towards the CO2 reduction reaction | Jeyachandran, N; Yuan, WC; Li, X; Muthuperiyanayagam, A; Gardoni, S; Feng, JY; Gao, QS; Wilding, M; Wells, P; Di Tommaso, D; Giordano, C | Appl. Mater. Today | 6.9 | 44 |
| 01/12/24 | The seventh blind test of crystal structure prediction: structure generation methods | Hunnisett, LM; Nyman, J; Francia, N; Abraham, NS; Adjiman, CS; Aitipamula, S; Alkhidir, T; Almehairbi, M; Anelli, A; Anstine, DM; Anthony, JE; Arnold, JE; Bahrami, F; Bellucci, MA; Bhardwaj, RM; Bier, I; Bis, JA; Boese, AD; Bowskill, DH; Bramley, J; Brandenburg, JG; Braun, DE; Butler, PWV; Cadden, J; Carino, S; Chan, EJ; Chang, C; Cheng, BQ; Clarke, SM; Coles, SJ; Cooper, RI; Couch, R; Cuadrado, R; Darden, T; Day, GM; Dietrich, H; Ding, YM; DiPasquale, A; Dhokale, B; van Eijck, BP; Elsegood, MRJ; Firaha, D; Fu, WB; Fukuzawa, K; Glover, J; Goto, H; Greenwell, C; Guo, R; Harter, J; Helfferich, J; Hofmann, DWM; Hoja, J; Hone, J; Hong, R; Hutchison, G; Ikabata, Y; Isayev, O; Ishaque, O; Jain, V; Jin, YD; Jing, AL; Johnson, ER; Jones, I; Jose, KVJ; Kabova, EA; Keates, A; Kelly, PF; Khakimov, D; Konstantinopoulos, S; Kuleshova, LN; Li, H; Lin, XL; List, A; Liu, CC; Liu, YM; Liu, ZH; Liu, ZP; Lubach, JW; Marom, N; Maryewski, AA; Matsui, H; Mattei, A; Mayo, RA; Melkumov, JW; Mohamed, S; Abardeh, ZM; Muddana, HS; Nakayama, N; Nayal, KS; Neumann, MA; Nikhar, R; Obata, S; O'Connor, D; Oganov, AR; Okuwaki, K; Otero-de-la-Roza, A; Pantelides, CC; Parkin, S; Pickard, CJ; Pilia, L; Pivina, T; Podeszwa, R; Price, AJA; Price, LS; Price, SL; Probert, MR; Pulido, A; Ramteke, GR; Rehman, AU; Reutzel-Edens, SM; Rogal, J; Ross, MJ; Rumson, AF; Sadiq, G; Saeed, ZM; Salimi, A; Salvalaglio, M; de Almada, LS; Sasikumar, K; Sekharan, S; Shang, C; Shankland, K; Shinohara, K; Shi, BM; Shi, XK; Skillman, AG; Song, HX; Strasser, N; van de Streek, J; Sugden, IJ; Sun, GX; Szalewicz, K; Tan, BI; Tan, L; Tarczynski, F; Taylor, CR; Tkatchenko, A; Tom, R; Tuckerman, ME; Utsumi, Y; Vogt-Maranto, L; Weatherston, J; Wilkinson, LJ; Willacy, RD; Wojtas, L; Woollam, GR; Yang, ZC; Yonemochi, E; Yue, X; Zeng, Q; Zhang, YZ; Zhou, T; Zhou, YF; Zubatyuk, R; Cole, JC | Acta Crystallogr. Sect. B-Struct. Sci.Cryst. Eng. Mat. | 1.3 | 142 |
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| 26/11/24 | Picosecond Lifetimes of Hydrogen Bonds in the Halide Perovskite CH3NH3PbBr3 | Garrote-Márquez, A; Lodeiro, L; Cruz Hernández, N; Liang, X; Walsh, A; Menéndez-Proupin, E | J. Phys. Chem. C | 3.2 | 62 |
| 19/11/24 | Smallest [5,6]Fullerene as Building Blocks for 2D Networks with Superior Stability and Enhanced Photocatalytic Performance | Wu, JQ; Peng, B | J. Am. Chem. Soc. | 15.6 | 68 |
| 16/11/24 | Thermal transport of alkali halide aqueous solutions: a non-equilibrium molecular dynamics investigation | Bresme, F; Vasey, E | Mol. Phys. | 2.398 | 52 |
| 15/11/24 | Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations | Cárdenas, H; Kamrul-Bahrin, MAH; Seddon, D; Othman, J; Cabral, JT; Mejía, A; Shahruddin, S; Matar, OK; Müller, EA | J. Colloid Interface Sci. | 9.7 | 83 |
| 14/11/24 | Transport Properties of Doped Wide Band Gap Layered Oxychalcogenide Semiconductors Sr2GaO3CuCh, Sr2ScO3CuCh, and Sr2InO3CuCh (Ch = S or Se) | Malik, Z; Kemp, L; Grosso, BF; Davies, DW; Scanlon, DO; Hyett, G | Chem. Mat. | 8.6 | 51 |
| 13/11/24 | Emergent conformational and aggregation properties of synergistic antimicrobial peptide combinations | Serian, M; Mason, AJ; Lorenz, CD | Nanoscale | 5.098 | 73 |
| 12/11/24 | Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation | Bowskill, DH; Tan, BI; Keates, A; Sugden, IJ; Adjiman, CS; Pantelides, CC | J. Chem. Theory Comput. | 5.5 | 154 |
| 07/11/24 | Observation and enhancement through alkali metal doping of p-type conductivity in the layered oxyselenides Sr2ZnO2Cu2Se2 and Ba2Zn1-xO2-xCu2Se2 | Malik, Z; Broadley, S; Herkelrath, SJC; Newbrook, DW; Kemp, L; Rutt, G; Gál, ZA; Blandy, JN; Hadermann, J; Davies, DW; Smyth, RD; Scanlon, DO; Huang, RM; Clarke, SJ; Hyett, G | J. Mater. Chem. C | 5.1 | 70 |
| 06/11/24 | Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions | Atalar, K; Rath, Y; Crespo-Otero, R; Booth, GH | Faraday Discuss. | 3.1 | 96 |
| 05/11/24 | Spinel ferrites MFe2O4 (M = Co, Cu, Zn) for photocatalysis: theoretical and experimental insights | Hall, CA; Ferrer, P; Grinter, DC; Kumar, S; da Silva, I; Rubio-Zuazo, J; Bencok, P; de Groot, F; Held, G; Grau-Crespo, R | J. Mater. Chem. A | 9.5 | 77 |
| 01/11/24 | The effect of perfluoroalkyl chain length and the type of acid group on PFAS adsorption from water | Zhang, MR; Yazaydin, AO | Chem. Eng. J. | 13.2 | 72 |
| 01/11/24 | NaLiFe(C2O4)2: A polyanionic Li/Na-ion battery cathode exhibiting cationic and anionic redox | Pramanik, A; Manche, AG; Lindgren, F; Ericsson, T; Cordes, DB; Armstrong, AR | Energy Storage Mater. | 20.2 | 53 |
| 21/10/24 | Aspartic Acid Binding on Hydroxyapatite Nanoparticles with Varying Morphologies Investigated by Solid-State NMR Spectroscopy and Molecular Dynamics Simulation | Li, Y; Lorenz, CD; Holland, GP | Langmuir | 3.847 | 99 |
| 16/10/24 | Large dynamic scissoring mode displacements coupled to band gap opening in the cubic phase of the methylammonium lead halide perovskites | Bird, TA; Chen, JS; Songvilay, M; Stock, C; Wharmby, MT; Bristowe, NC; Senn, MS | J. Phys.-Condes. Matter | 2.3 | 85 |
| 15/10/24 | Molecular Simulations of Thermal Transport across Iron Oxide-Hydrocarbon Interfaces | Carman, F; Ewen, JP; Bresme, F; Wu, B; Dini, D | ACS Appl. Mater. Interfaces | 8.2 | 108 |
| 14/10/24 | A molecular dynamics simulation study of EthylChlorophyllide A molecules confined in a SiO2 nanoslit | Roccatano, D; Karki, KJ | J. Chem. Phys. | 2.987 | 57 |
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| 20/09/24 | Droplets can enhance microcapsule deformation in channel flow | Jing, DL; Lu, RX; Farutin, A; Guo, ZY; Wang, F; Wang, W; Misbah, C; Sui, Y | Commun. Phys. | 5.8 | 77 |
| 20/09/24 | Unveiling Carbon Cluster Coating in Graphene CVD on MgO: Combining Machine Learning Force field and DFT Modeling | Zhao, Q; Nishihara, H; Crespo-Otero, R; Di Tommaso, D | ACS Appl. Mater. Interfaces | 8.2 | 72 |
| 18/09/24 | Thermal Transport and Thermal Polarization of Water in the Supercooled Regime | Zhao, GS; Bresme, F | J. Phys. Chem. Lett. | 4.7 | 47 |
| 16/09/24 | Comprehensive understanding of ethylene epoxidation on copper catalysts: a microkinetic study with coverage effects | Wang, ZZ; Xie, WB; Xu, YR; Han, YL; Xu, JY; Hu, P | Catal. Sci. Technol. | 4.03 | 70 |
| 12/09/24 | Effect of Electric Fields on the Decomposition of Phosphate Esters | Zhu, ZR; Ewen, JP; Kritikos, EM; Giusti, A; Dini, D | J. Phys. Chem. C | 3.2 | 114 |
| 11/09/24 | Electronic structure and surface band bending of Sn-doped β-Ga2O3 thin films studied by x-ray photoemission spectroscopy and ab initio calculations | Zhang, JY; Yang, ZN; Kuang, SL; Zhang, ZQ; Wei, SL; Willis, J; Lee, TL; Mazzolini, P; Bierwagen, O; Chen, SQ; Chen, ZH; Chen, DY; Qi, HJ; Scanlon, D; Zhang, KHL | Phys. Rev. B | 6.2 | 64 |
| 10/09/24 | A metal-free perylene-porphyrin based covalent organic framework for electrocatalytic hydrogen evolution | Samanta, S; Khatun, S; Mukherjee, I; Maity, S; Addicoat, MA; Pradhan, A | Sustain. Energ. Fuels | 4.1 | 66 |
| 06/09/24 | Effect of the Formation Rate on the Stability of Anode-Free Lithium Metal Batteries | Kim, S; Didwal, PN; Fiates, J; Dawson, JA; Weatherup, RS; De Volder, M | ACS Energy Lett. | 18.2 | 40 |
| 05/09/24 | Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina | Zhao, H; Bresme, F | J. Chem. Theory Comput. | 5.5 | 62 |
| 01/09/24 | Ionic species representations for materials informatics | Onwuli, A; Butler, KT; Walsh, A | APL Mach. Learn. | N/A | 50 |
| 01/09/24 | Modelling anisotropic surface charge of kaolinite particles depending on pore water pH | Nakamichi, Y; O'Sullivan, C; Tangney, P; Angioletti-Uberti, S | Comput. Geotech. | 6.2 | 46 |
| 29/08/24 | Bridging the size gap between experiment and theory: large-scale DFT calculations on realistic sized Pd particles for acetylene hydrogenation | Kordatos, A; Mohammed, K; Vakili, R; Manyar, H; Goguet, A; Gibson, E; Carravetta, M; Wells, P; Skylaris, CK | RSC Adv. | 4.6 | 33 |
| 28/08/24 | The wetting of H2O by CO2 | Brookes, SGH; Kapil, V; Schran, C; Michaelides, A | J. Chem. Phys. | 2.987 | 67 |
| 27/08/24 | Ultralow thermal conductivity in defect pyrochlores: balancing mass fluctuation scattering and rattling modes | Ormerod, N; Powell, AV; Grau-Crespo, R; Gover, RKB; Cox, CJ | J. Mater. Chem. A | 9.5 | 60 |
| 23/08/24 | Melittin can permeabilize membranes via large transient pores | Ulmschneider, JP; Ulmschneider, MB | Nat. Commun. | 15.7 | 115 |
| 15/08/24 | Computational screening of metalloporphyrin catalysts for the activation of carbon dioxide | Uddin, AT; Zhao, Q; Toroz, D; Crespo-Otero, R; Di Tommaso, D | Mol. Catal. | 4.9 | 58 |
| 01/08/24 | Li-Site Defects Induce Formation of Li-Rich Impurity Phases: Implications for Charge Distribution and Performance of LiNi0.5-xMxMn1.5O4 Cathodes (M = Fe and Mg; x=0.05-0.2) | Murdock, BE; Cen, JY; Squires, AG; Kavanagh, SR; Scanlon, DO; Zhang, L; Tapia-Ruiz, N | Adv. Mater. | 26.8 | 57 |
| 01/08/24 | Why high spin? Why sulphur? Comparative analysis of catalytic oxidation by Compound I of cytochrome P450, catalase, peroxidase, and selenocysteine-modified P450 | Pang, SK | Comput. Theor. Chem. | 2.8 | 39 |
| 01/08/24 | The dark side of cyclooctatetraene (COT): Photophysics in the singlet states of self-healing dyes | Chanmungkalakul, S; Abedi, SAA; Hernández, FJ; Xu, JW; Liu, XG | Chin. Chem. Lett. | 8.9 | 41 |
| 31/07/24 | Oxygen Dimerization as a Defect-Driven Process in Bulk LiNiO2 | Squires, AG; Ganeshkumar, L; Savory, CN; Kavanagh, SR; Scanlon, DO | ACS Energy Lett. | 18.2 | 62 |
| 26/07/24 | Correlated Anion Disorder in Heteroanionic Cubic TiOF2 | Legein, C; Morgan, BJ; Squires, AG; Body, M; Li, W; Burbano, M; Salanne, M; Charpentier, T; Borkiewicz, OJ; Dambournet, D | J. Am. Chem. Soc. | 15.6 | 100 |
| 09/07/24 | A joint diffusion/collision model for crystal growth in pure liquid metals | Men, H | Nat. Commun. | 15.7 | 72 |
| 05/07/24 | Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics | Stojanovic, L; Giannini, S; Blumberger, J | J. Chem. Theory Comput. | 5.5 | 65 |
| 02/07/24 | Isotropic compression simulation of kaolinite using coarse-grained molecular dynamics | Nakamichi, Y; O'Sullivan, C; Angioletti-Uberti, S; Tangney, P; Bandera, S | | | 11 |
| 01/07/24 | Tuning the Size of TiO2-Supported Co Nanoparticle Fischer-Tropsch Catalysts Using Mn Additions | Lindley, M; Stishenko, P; Crawley, JWM; Tinkamanyire, F; Smith, M; Paterson, J; Peacock, M; Xu, ZR; Hardacre, C; Walton, AS; Logsdail, AJ; Haigh, SJ | ACS Catal. | 13.1 | 53 |
| 01/07/24 | Synthesis of graphene mesosponge using CaO nanoparticles formed from CaCO3 | Sunahiro, S; Pirabul, K; Pan, ZZ; Yoshii, T; Hayasaka, Y; Zhao, Q; Crespo-Otero, R; Di Tommaso, D; Kyotani, T; Nishihara, H | Catal. Today | 4.742 | 56 |
| 21/06/24 | Unraveling the Molecular Dance: Insights into TREM2/DAP12 Complex Formation in Alzheimer's Disease through Molecular Dynamics Simulations | Zhong, ZW; Ulmschneider, MB; Lorenz, CD | ACS Omega | 4.3 | 42 |
| 12/06/24 | Race to the bottom: Bayesian optimisation for chemical problems | Wu, YF; Walsh, A; Ganose, AM | Digit. Discov. | 5.6 | 99 |
| 06/06/24 | Porous isoreticular non-metal organic frameworks | O'Shaughnessy, M; Glover, J; Hafizi, R; Barhi, M; Clowes, R; Chong, SY; Argent, SP; Day, GM; Cooper, AI | Nature | 50.5 | 71 |
| 06/06/24 | Machine-learning structural reconstructions for accelerated point defect calculations | Mosquera-Lois, I; Kavanagh, SR; Ganose, AM; Walsh, A | npj Comput. Mater. | 11.9 | 133 |
| 04/06/24 | Exploring the Thermoelectric Potential of MgB4: Electronic Band Structure, Transport Properties, and Defect Chemistry | Hachmioune, S; Ganose, AM; Sullivan, MB; Scanlon, DO | Chem. Mat. | 8.6 | 69 |
| 03/06/24 | Large-scale density functional theory simulations of defects and hydrogen incorporation in PuO 2 | Anwar, N; Harker, RM; Storr, MT; Molinari, M; Skylaris, CK | Phys. Rev. B | 6.2 | 97 |
| 01/06/24 | Molecular engineering binuclear copper catalysts for selective CO2 reduction to C2 products | Zhao, Q; Lei, K; Xia, BY; Crespo-Otero, R; Di Tommaso, D | J. Energy Chem. | 14.9 | 69 |
| 31/05/24 | To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water | O'Neill, N; Shi, BX; Fong, K; Michaelides, A; Schran, C | J. Phys. Chem. Lett. | 4.7 | 102 |
| 22/05/24 | A computational study of cell membrane damage and intracellular delivery in a cross-slot microchannel | Lu, RX; Yu, P; Sui, Y | Soft Matter | 2.8 | 77 |
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| 01/01/24 | A comparative study on transport and interfacial physics of H2/CO2/CH4 interacting with H2O and/or silica by molecular dynamics simulation | Chen, C; Xia, J | Phys. Fluids | 4.3 | 87 |
| 28/12/23 | Performance of point charge embedding schemes for excited states in molecular organic crystals | Sidat, A; Ingham, M; Rivera, M; Misquitta, AJ; Crespo-Otero, R | J. Chem. Phys. | 2.987 | 61 |
| 26/12/23 | Trajectory-resolved Weiss fields for quantum spin dynamics | Begg, SE; Green, AG; Bhaseen, MJ | Phys. Rev. Res. | 4.2 | 66 |
| 21/12/23 | Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate | Ogbomo, E; Bhuiyan, FH; Latorre, CA; Martini, A; Ewen, JP | Phys. Chem. Chem. Phys. | 3.676 | 109 |
| 14/12/23 | Modulation of redox reactivity of resazurin through host-guest complexation with Cucurbit[n]uril (n=7, 8) | Liu, J; He, SH; Lambert, H; Lee, TC | Front. Chem. | 4.2 | 34 |
| 10/12/23 | First principles insights into oxide/polymer composites: SrTiO3 /polyaniline/graphene | Wood, ND; Tse, JS; Skelton, JM; Cooke, DJ; Gillie, LJ; Parker, SC; Molinari, M | J. Mater. Sci. Technol. | 14.3 | 80 |
| 01/12/23 | Atomic-scale insights into the tribochemical wear of diamond on quartz surfaces | Bhamra, JS; Ewen, JP; Latorre, CA; Bomidi, JAR; Bird, MW; Dini, D | Appl. Surf. Sci. | 6.9 | 104 |
| 27/11/23 | Elucidating the Reactivity of Oxygenates on Single-Atom Alloy Catalysts | Li, WT; Madan, SE; Réocreux, R; Stamatakis, M | ACS Catal. | 13.1 | 65 |
| 22/11/23 | Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V2 Pnictide Semiconductors | Posligua, V; Plata, JJ; Márquez, AM; Sanz, JF; Grau-Crespo, R | ACS Appl. Electron. Mater. | 4.7 | 61 |
| 16/11/23 | Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant | Mathas, D; Sarpa, D; Holweger, W; Wolf, M; Bohnert, C; Bakolas, V; Procelewska, J; Franke, J; Rödel, P; Skylaris, CK | RSC Adv. | 4.6 | 47 |
| 16/11/23 | A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12 | Holland, J; Demeyere, T; Bhandari, A; Hanke, F; Milman, V; Skylaris, CK | J. Phys. Chem. Lett. | 4.7 | 56 |
| 13/11/23 | Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO2 reduction | Ingham, M; Aziz, A; Di Tommaso, D; Crespo-Otero, R | Mater. Adv. | 4.7 | 240 |
| 08/11/23 | Unravelling the Impact of Metal Dopants and Oxygen Vacancies on Syngas Conversion over Oxides: A Machine Learning-Accelerated Study of CO Activation on Cr-Doped ZnO Surfaces | Han, YL; Xu, JY; Xie, WB; Wang, ZZ; Hu, P | ACS Catal. | 13.1 | 49 |
| 08/11/23 | Effect of the Temperature on Interfacial Properties of CO2/H2 Mixtures Contacting with Brine and Hydrophilic Silica by Molecular Dynamics Simulations | Chen, C; Xia, J; Bahai, H | Energy Fuels | 5.3 | 50 |
| 08/11/23 | Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis | Costley-Wood, LG; Mohammed, K; Carravetta, M; Decarolis, D; Goguet, A; Kordatos, A; Vakili, R; Manyar, H; McPake, E; Skylaris, CK; Thompson, P; Gibson, EK; Wells, PP | ChemCatChem | 3.9 | 55 |
| 02/11/23 | Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions | Le, TTB; Finney, AR; Zen, AD; Bui, T; Tay, WJ; Chellappah, K; Salvalaglio, M; Michaelides, A; Striolo, A | J. Chem. Theory Comput. | 5.5 | 49 |
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| 30/10/23 | Leveraging Interlayer Interaction in M-N-C Catalysts for Enhanced Activity in Oxygen Reduction Reactions | Han, YL; Ye, K; Huang, Y; Wu, ZY; Hu, P; Zhang, GZ | J. Phys. Chem. Lett. | 4.7 | 61 |
| 25/10/23 | Limits to Hole Mobility and Doping in Copper Iodide | Willis, J; Claes, R; Zhou, Q; Giantomassi, M; Rignanese, GM; Hautier, G; Scanlon, DO | Chem. Mat. | 8.6 | 110 |
| 17/10/23 | Relativistic electronic structure and photovoltaic performance of K2CsSb | Wu, RQ; Ganose, AM | J. Mater. Chem. A | 9.5 | 70 |
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| 11/10/23 | Computational NMR investigation of mixed-metal (Al,Sc)-MIL-53 and its phase transitions | Davis, ZH; Borthwick, EAL; Morris, RE; Ashbrook, SE | Phys. Chem. Chem. Phys. | 3.676 | 50 |
| 11/10/23 | Puncture gauge formulation for Einstein-Gauss-Bonnet gravity and four-derivative scalar-tensor theories in d+1 spacetime dimensions | Saló, LA; Clough, K; Figueras, P | Phys. Rev. D | 4.6 | 99 |
| 09/10/23 | Element similarity in high-dimensional materials representations | Onwuli, A; Hegde, AV; Nguyen, KVT; Butler, KT; Walsh, A | Digit. Discov. | 5.6 | 39 |
| 05/10/23 | A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth | Ntioudis, S; Ewen, JP; Dini, D; Turner, CH | Comput. Mater. Sci. | 3.3 | 107 |
| 04/10/23 | Four-electron negative-U vacancy defects in antimony selenide | Wang, XW; Kavanagh, SR; Scanlon, DO; Walsh, A | Phys. Rev. B | 6.2 | 50 |
| 03/10/23 | QSGW: Quasiparticle self-consistent GW with ladder diagrams in W | Cunningham, B; Gruening, M; Pashov, D; van Schilfgaarde, M | Phys. Rev. B | 6.2 | 207 |
| 01/10/23 | The role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO2 conversion to C1 chemicals | Zhao, Q; Crespo-Otero, R; Di Tommaso, D | J. Energy Chem. | 14.9 | 77 |
| 01/10/23 | The role of surface thermodynamics and kinetics in the removal of PFOA from aqueous solutions | Zhang, MR; Sicard, F; Erkal, TS; Bowers, GM; Yazaydin, AO | Surf. Interfaces | 6.3 | 69 |
| 01/10/23 | Co-Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles | Grover, S; Butler, KT; Waghmare, UV; Grau-Crespo, R | Adv. Theory Simul. | 2.9 | 76 |
| 01/10/23 | Examining the power supplied to Earth's dynamo by magnesium precipitation and radiogenic heat production | Wilson, AJ; Pozzo, M; Davies, CJ; Walker, AM; Alfe, D | Phys. Earth Planet. Inter. | 1.9 | 79 |
| 29/09/23 | Topology-controlled self-assembly of amphiphilic block copolymers | de Castro, RLR; Ziolek, RM; Lorenz, CD | Nanoscale | 5.098 | 52 |
| 20/09/23 | Lone pair driven anisotropy in antimony chalcogenide semiconductors (vol 24, pg 7195, 2022) | Wang, XW; Li, ZZ; Kavanagh, SR; Ganose, AM; Walsh, A | Phys. Chem. Chem. Phys. | 3.676 | 0 |
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| 05/09/23 | Decomposition of power number in a stirred tank and real time reconstruction of 3D large-scale flow structures from sparse pressure measurements | Mikhaylov, K; Rigopoulos, S; Papadakis, G | Chem. Eng. Sci. | 4.3 | 36 |
| 04/09/23 | Crystal Structure and NMR of an α,δ-Peptide Foldamer Helix Shows Side-Chains are Well Placed for Bifunctional Catalysis: Application as a Minimalist Aldolase Mimic | Lin, Q; Lan, H; Ma, CM; Stendall, RT; Shankland, K; Musgrave, RA; Horton, PN; Baldauf, C; Hofmann, HJ; Butts, CP; Müller, MM; Cobb, AJA | Angew. Chem.-Int. Edit. | 16.9 | 70 |
| 01/09/23 | An upgraded polymeric composite with interparticle chemical bonding microstructure toward lithium-ion battery separators with enhanced safety and electrochemical performances | Zhao, Q; Ma, L; Xu, Y; Wu, XL; Jiang, S; Zheng, QT; Hong, G; He, B; Li, C; Cen, WL; Zhou, WJ; Meng, Y; Xiao, D | J. Energy Chem. | 14.9 | 50 |
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| 30/08/23 | Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation | Burrows, SA; Lin, EE; Cholakova, D; Richardson, S; Smoukov, SK | J. Phys. Chem. B | 3.466 | 46 |
| 23/08/23 | Effects of surfactant adsorption on the wettability and friction of biomimetic surfaces | Weiand, E; Rodriguez-Ropero, F; Roiter, Y; Koenig, PH; Angioletti-Uberti, S; Dini, D; Ewen, JP | Phys. Chem. Chem. Phys. | 3.676 | 129 |
| 16/08/23 | Indolocarbazole as a Platform for Concatenated Crystalline Rotors | Hernández-Morales, E; Colin-Molina, A; Arcudia, J; Hernández, F; Rodríguez, M; Toscano, RA; Crespo-Otero, R; Merino, G; Rodríguez-Molina, B | Cryst. Growth Des. | 3.4 | 47 |
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| 08/08/23 | Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics | Garrote-Márquez, A; Lodeiro, L; Suresh, R; Hernández, NC; Grau-Crespo, R; Menéndez-Proupin, E | J. Phys. Chem. C | 3.2 | 50 |
| 08/08/23 | Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring | Plata, JJ; Blancas, EJ; Márquez, AM; Posligua, V; Sanz, JF; Grau-Crespo, R | J. Mater. Chem. A | 9.5 | 57 |
| 08/08/23 | Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study | Brlec, K; Savory, CN; Scanlon, DO | J. Mater. Chem. A | 9.5 | 56 |
| 07/08/23 | Noncovalent Modulation of Chemoselectivity in the Gas Phase Leads to a Switchover in Reaction Type from Heterolytic to Homolytic to Electrocyclic Cleavage | Moorthy, S; Lambert, H; Mohan, N; Schwarzlose, T; Nau, WM; Kalenius, E; Lee, TC | Angew. Chem.-Int. Edit. | 16.9 | 37 |
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| 01/08/23 | A method for real-time mechanical characterisation of microcapsules | Guo, ZY; Lin, T; Jing, DL; Wang, W; Sui, Y | Biomech. Model. Mechanobiol. | 2.7 | 75 |
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| 31/07/23 | Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields | Huang, J; Shin, SJ; Tolborg, K; Ganose, A; Krenzer, G; Walsh, A | Mater. Horizons | 14.356 | 56 |
| 19/07/23 | Lithium Intercalation into the Excitonic Insulator Candidate Ta2NiSe5 | Hyde, PA; Cen, J; Cassidy, SJ; Rees, NH; Holdship, P; Smith, RI; Zhu, B; Scanlon, DO; Clarke, SJ | Inorg. Chem. | 4.6 | 51 |
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| 27/06/23 | Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials | Squires, AG; Scanlon, DO | J. Mater. Chem. A | 9.5 | 75 |
| 27/06/23 | Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes | Cen, JY; Zhu, BA; Kavanagh, SR; Squires, AG; Scanlon, DO | J. Mater. Chem. A | 9.5 | 123 |
| 23/06/23 | Controlling local thermal gradients at molecular scales with Janus nanoheaters | Jiang, MX; Chapman, A; Olarte-Plata, JD; Bresme, F | Nanoscale | 5.098 | 42 |
| 21/06/23 | Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks | Shin, SJ; Gittins, JW; Golomb, MJ; Forse, AC; Walsh, A | J. Am. Chem. Soc. | 15.6 | 67 |
| 21/06/23 | From Cubic to Hexagonal: Electronic Trends across Metal Halide Perovskite Polytypes | Li, ZZ; Park, JS; Ganose, AM; Walsh, A | J. Phys. Chem. C | 3.2 | 25 |
| 19/06/23 | Insights into coverage-affected selective catalytic oxidation of ethylene on Ag(111) from comprehensive microkinetic analyses | Wang, ZZ; Xie, WB; Xu, YR; Jia, ML; Xu, JY; Hu, P | Catal. Sci. Technol. | 4.03 | 82 |
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| 12/06/23 | Tuning the mechanical properties of dicyanamide-based molecular perovskites | Grover, S; Burger, S; Butler, KT; Hemmer, K; Vervoorts, P; Kieslich, G; Grau-Crespo, R | Crystengcomm | 2.6 | 45 |
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| 11/05/23 | Assessing the Impact of Adlayer Description Fidelity on Theoretical Predictions of Coking on Ni(111) at Steam Reforming Conditions | Yadavalli, SS; Jones, G; Benson, RL; Stamatakis, M | J. Phys. Chem. C | 3.2 | 73 |
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| 28/02/22 | Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights | Brlec, K; Kavanagh, SR; Savory, CN; Scanlon, DO | ACS Appl. Energ. Mater. | 5.6 | 45 |
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| 28/02/22 | Discovery of a New Solvent Co-Catalyzed Mechanism in Heterogeneous Catalysis: A First-Principles Study with Molecular Dynamics on Acetaldehyde Hydrogenation on Birnessite | Xie, WB; Reid, G; Hu, P | JACS Au | 8.7 | 37 |
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| 25/01/22 | Spatial Control of Heat Flow at the Nanoscale Using Janus Particles | Olarte-Plata, JD; Gabriel, J; Albella, P; Bresme, F | ACS Nano | 16.1 | 66 |
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| 22/11/21 | Asymmetric carrier transport in flexible interface-type memristor enables artificial synapses with sub-femtojoule energy consumption | Yang, JM; Jung, YK; Lee, JH; Kim, YC; Kim, SY; Seo, S; Park, DA; Kim, JH; Jeong, SY; Han, IT; Park, JH; Walsh, A; Park, NG | Nanoscale Horiz. | 6.6 | 64 |
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| 18/11/21 | Extraction and high-throughput sequencing of oak heartwood DNA: Assessing the feasibility of genome-wide DNA methylation profiling | Rossi, F; Crnjar, A; Comitani, F; Feliciano, R; Jahn, L; Malim, G; Southgate, L; Kay, E; Oakey, R; Buggs, R; Moir, A; Kistler, L; Mateos, AR; Molteni, C; Schulz, R | PLoS One | 2.6 | 74 |
| 15/11/21 | Influence of charged walls and defects on DC resistivity and dielectric relaxations in Cu-Cl boracite | Cochard, C; Granzow, T; Fernandez-Posada, CM; Carpenter, MA; McQuaid, RGP; Guy, JGM; Whatmore, RW; Gregg, JM | Appl. Phys. Lett. | 3.6 | 34 |
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| 02/11/21 | Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2 | Mathas, D; Holweger, W; Wolf, M; Bohnert, C; Bakolas, V; Procelewska, J; Wang, L; Bair, S; Skylaris, CK | Tribol. Trans. | 2.2 | 69 |
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| 11/10/21 | Low-Valence Znδ+ (0<δ<2) Single-Atom Material as Highly Efficient Electrocatalyst for CO2 Reduction | Li, SM; Zhao, SQ; Lu, XY; Ceccato, M; Hu, XM; Roldan, A; Catalano, J; Liu, M; Skrydstrup, T; Daasbjerg, K | Angew. Chem.-Int. Edit. | 16.9 | 45 |
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| 07/10/21 | Disclosing the Role of Gold on Palladium - Gold Alloyed Supported Catalysts in Formic Acid Decomposition | Barlocco, I; Capelli, S; Lu, XY; Bellomi, S; Huang, XH; Wang, D; Prati, L; Dimitratos, N; Roldan, A; Villa, A | ChemCatChem | 3.9 | 55 |
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| 26/08/21 | Interfacial Bonding Controls Friction in Diamond-Rock Contacts | Bhamra, JS; Ewen, JP; Latorre, CA; Bomidi, JAR; Bird, MW; Dasgupta, N; van Duin, ACT; Dini, D | J. Phys. Chem. C | 3.2 | 117 |
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| 19/08/21 | Sulfate and Molybdate Incorporation at the Calcite Water Interface: Insights from Ab Initio Molecular Dynamics | Midgley, SD; Di Tommaso, D; Fleitmann, D; Grau-Crespo, R | ACS Earth Space Chem. | 2.9 | 56 |
| 17/08/21 | Observation of a molecular muonium polaron and its application to probing magnetic and electronic states | Rogers, M; Prokscha, T; Teobaldi, G; Liborio, L; Sturniolo, S; Poli, E; Jochym, D; Stewart, R; Flokstra, M; Lee, S; Ali, M; Hickey, BJ; Moorsom, T; Cespedes, O | Phys. Rev. B | 6.2 | 75 |
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| 07/08/21 | DFT benchmark studies on representative species and poisons of methane steam reforming on Ni(111) | Yadavalli, SS; Jones, G; Stamatakis, M | Phys. Chem. Chem. Phys. | 3.676 | 58 |
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| 29/07/21 | Are Carbon-Based Materials Good Supports for the Catalytic Reforming of Ammonia? | Lu, XY; Roldan, A | J. Phys. Chem. C | 3.2 | 46 |
| 22/07/21 | Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations | Anzellini, S; Alfé, D; Pozzo, M; Errandonea, D | Sci Rep | 3.9 | 57 |
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| 25/06/21 | First-principles design of a single-atom-alloy propane dehydrogenation catalyst | Hannagan, RT; Giannakakis, G; Réocreux, R; Schumann, J; Finzel, J; Wang, YC; Michaelides, A; Deshlahra, P; Christopher, P; Flytzani-Stephanopoulos, M; Stamatakis, M; Sykes, ECH | Science | 47.73 | 82 |
| 25/06/21 | Cyclopropyl Substituents Transform the Viscosity-Sensitive BODIPY Molecular Rotor into a Temperature Sensor | Vysniauskas, A; Cornell, B; Sherin, PS; Maleckaite, K; Kubánková, M; Izquierdo, MA; Vu, TT; Volkova, YA; Budynina, EM; Molteni, C; Kuimova, MK | ACS Sens. | 9.1 | 57 |
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| 21/06/21 | Structural Evolution in BiNbO4 | Yu, CY; Viola, G; Zhang, D; Stroscio, Z; Hu, ZM; Eskilla, VR; Grasso, S; Wilson, RM; Zhou, KC; Bonini, N; Fortes, AD; Abrahams, I; Yan, HX | Inorg. Chem. | 4.6 | 35 |
| 15/06/21 | Investigating the effect of edge and basal plane surface functionalisation of carbonaceous anodes for alkali metal (Li/Na/K) ion batteries | Olsson, E; Cottom, J; Au, H; Titirici, MM; Cai, Q | Carbon | 10.5 | 115 |
| 09/06/21 | Information-Driven Docking for TCR-pMHC Complex Prediction | Peacock, T; Chain, B | Front. Immunol. | 5.9 | 45 |
| 07/06/21 | The catalytic decomposition of nitrous oxide and the NO plus CO reaction over Ni/Cu dilute and single atom alloy surfaces: first-principles microkinetic modelling | Papanikolaou, KG; Stamatakis, M | Catal. Sci. Technol. | 4.03 | 101 |
| 03/06/21 | Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study | Midgley, SD; Hamad, S; Butler, KT; Grau-Crespo, R | J. Phys. Chem. Lett. | 4.7 | 33 |
| 28/05/21 | Mechanistic insights into carbon-carbon coupling on NiAu and PdAu single-atom alloys | Kress, P; Réocreux, R; Hannagan, R; Thuening, T; Boscoboinik, JA; Stamatakis, M; Sykes, ECH | J. Chem. Phys. | 2.987 | 40 |
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| 24/05/21 | Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte | Clarke, MJ; Dawson, JA; Mays, TJ; Islam, MS | ACS Appl. Energ. Mater. | 5.6 | 69 |
| 20/05/21 | Benchmarking of Molecular Dynamics Force Fields for Solid-Liquid and Solid-Solid Phase Transitions in Alkanes | Burrows, SA; Korotkin, I; Smoukov, SK; Boek, E; Karabasov, S | J. Phys. Chem. B | 3.466 | 80 |
| 13/05/21 | Tomographic Study of Mesopore Formation in Ceria Nanorods | Brambila, C; Sayle, DC; Molinari, M; Nutter, J; Flitcroft, JM; Sayle, TXT; Sakthivel, T; Seal, S; Möbus, G | J. Phys. Chem. C | 3.2 | 61 |
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| 28/04/21 | Layer-Dependent Mechanical Properties and Enhanced Plasticity in the Van der Waals Chromium Trihalide Magnets | Cantos-Prieto, F; Falin, A; Alliati, M; Qian, D; Zhang, R; Tao, T; Barnett, MR; Santos, EJG; Li, LH; Navarro-Moratalla, E | Nano Lett. | 10.8 | 33 |
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| 02/04/21 | Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics | Xie, WB; Xu, JY; Ding, YX; Hu, P | ACS Catal. | 13.1 | 70 |
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| 25/03/21 | Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO3 | Hartley, P; Egdell, RG; Zhang, KHL; Hohmann, M; Piper, LFJ; Morgan, DJ; Scanlon, DO; Williamson, BAD; Regoutz, A | J. Phys. Chem. C | 3.2 | 79 |
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| 01/02/21 | Quantum Rescaling, Domain Metastability, and Hybrid Domain-Walls in 2D CrI3 Magnets | Wahab, DA; Augustin, M; Valero, SM; Kuang, WJ; Jenkins, S; Coronado, E; Grigorieva, IV; Vera-Marun, IJ; Navarro-Moratalla, E; Evans, RFL; Novoselov, KS; Santos, EJG | Adv. Mater. | 26.8 | 45 |
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| 19/01/21 | Time-Resolved Fluorescence Anisotropy and Molecular Dynamics Analysis of a Novel GFP Homo-FRET Dimer | Teijeiro-Gonzalez, Y; Crnjar, A; Beavil, AJ; Beavil, RL; Nedbal, J; Le Marois, A; Molteni, C; Suhling, K | Biophys. J. | 3.4 | 102 |
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| 14/01/21 | Surface Engineering Strategy Using Urea To Improve the Rate Performance of Na2Ti3O7 in Na-Ion Batteries | Costa, SIR; Choi, YS; Fielding, AJ; Naylor, AJ; Griffin, JM; Sofer, Z; Scanlon, DO; Tapia-Ruiz, N | Chem.-Eur. J. | 3.7 | 86 |
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| 28/12/20 | Stability of cationic silver doped gold clusters and the subshell-closed electronic configuration of AgAu14+ | Ferrari, P; Delgado-Callico, L; Lievens, P; Baletto, F; Janssens, E | J. Chem. Phys. | 2.987 | 52 |
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| 01/12/20 | On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL-101(Cr) Secondary Building Units | Kollias, L; Cantu, DC; Glezakou, VA; Rousseau, R; Salvalaglio, M | Adv. Theory Simul. | 2.9 | 55 |
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| 24/11/20 | Geometric Analysis and Formability of the Cubic A2BX6 Vacancy-Ordered Double Perovskite Structure | Rahim, W; Cheng, AJ; Lyu, CY; Shi, TY; Wang, ZH; Scanlon, DO; Palgrave, RG | Chem. Mat. | 8.6 | 56 |
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| 26/11/19 | Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites | Karim, MMS; Ganose, AM; Pieters, L; Leung, WWW; Wade, J; Zhang, L; Scanlon, DO; Palgrave, RG | Chem. Mat. | 8.6 | 95 |
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| 15/11/19 | Molecular insights into the behaviour of bile salts at interfaces: a key to their role in lipid digestion | Pabois, O; Lorenz, CD; Harvey, RD; Grillo, I; Grundy, MML; Wilde, PJ; Gerelli, Y; Dreiss, CA | J. Colloid Interface Sci. | 9.7 | 51 |
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| 31/10/19 | High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods | Konar, S; Michalchuk, AAL; Sen, N; Bull, CL; Morrison, CA; Pulham, CR | J. Phys. Chem. C | 3.2 | 48 |
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| 01/06/19 | The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite α-Fe2O3(0001) surfaces | Bandaru, S; Scivetti, I; Yam, CY; Teobaldi, G | Prog. Nat. Sci. | 7.1 | 59 |
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| 10/04/19 | The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study | Poli, E; Elliott, JD; Chulkov, SK; Watkins, MB; Teobaldi, G | Front. Chem. | 4.2 | 90 |
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| 18/03/19 | Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity | Molinari, M; Symington, AR; Sayle, DC; Sakthivel, TS; Seal, S; Parker, SC | ACS Appl. Bio Mater. | 4.925 | 70 |
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| 30/08/18 | A Pathway to the Athermal Impact Initiation of Energetic Azides | Michalchuk, AAL; Fincham, PT; Portius, P; Pulham, CR; Morrison, CA | J. Phys. Chem. C | 3.2 | 96 |
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| 21/08/18 | Enhanced thermoelectric performance of Sn-doped Cu3SbS4 | Chen, K; Di Paola, C; Du, BL; Zhang, RZ; Laricchia, S; Bonini, N; Weber, C; Abrahams, I; Yan, HX; Reece, M | J. Mater. Chem. C | 5.1 | 63 |
| 14/08/18 | Strain Engineering and Raman Spectroscopy of Monolayer Transition Metal Dichalcogenides | Dadgar, AM; Scullion, D; Kang, K; Esposito, D; Yang, EH; Herman, IP; Pimenta, MA; Santos, EJG; Pasupathy, AN | Chem. Mat. | 8.6 | 46 |
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| 02/08/18 | Insights into the Charge-Transfer Mechanism of Organic Photovoltaics: Effect of Domain Size | Boschetto, G; Krompiec, M; Skylaris, CK | J. Phys. Chem. C | 3.2 | 47 |
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| 14/07/18 | Atomic-scale description of interfaces in rutile/sodium silicate glass-crystal composites | Fossati, PCM; Rushton, MJD; Lee, WE | Phys. Chem. Chem. Phys. | 3.676 | 36 |
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| 12/06/18 | Origin of Pronounced Nonlinear Band Gap Behavior in Lead-Tin Hybrid Perovskite Alloys | Goyal, A; McKechnie, S; Pashov, D; Tumas, W; van Schilfgaarde, M; Stevanovic, V | Chem. Mat. | 8.6 | 50 |
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| 07/04/18 | Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene | Zakharov, BA; Michalchuk, AAL; Morrison, CA; Boldyreva, EV | Phys. Chem. Chem. Phys. | 3.676 | 52 |
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| 01/04/18 | Formation and Elimination of Anti-site Defects during Crystallization in Perovskite Ba1-XSrXLiF3 | Düvel, A; Morgan, LM; Chandran, CV; Heitjans, P; Sayle, DC | Cryst. Growth Des. | 3.4 | 49 |
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| 27/03/18 | Spectroscopic Size and Thickness Metrics for Liquid-Exfoliated h-BN | Griffin, A; Harvey, A; Cunningham, B; Scullion, D; Tian, T; Shih, CJ; Greening, M; Donegan, JF; Santos, EJG; Backes, C; Coleman, JN | Chem. Mat. | 8.6 | 52 |
| 27/03/18 | Direct Covalent Chemical Functionalization of Unmodified Two-Dimensional Molybdenum Disulfide | Chu, XMS; Yousaf, A; Li, DO; Tang, ALA; Debnath, A; Ma, D; Green, AA; Santos, EJG; Wang, QH | Chem. Mat. | 8.6 | 96 |
| 01/03/18 | DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution | Womack, JC; Anton, L; Dziedzic, J; Hasnip, PJ; Probert, MIJ; Skylaris, CK | J. Chem. Theory Comput. | 5.5 | 72 |
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| 28/01/18 | Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework | Schebarchov, D; Baletto, F; Wales, DJ | Nanoscale | 5.098 | 117 |
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| 20/12/17 | Toward Fractioning of Isomers through Binding-Induced Acceleration of Azobenzene Switching | Vulcano, R; Pengo, P; Velari, S; Wouters, J; De Vita, A; Tecilla, P; Bonifazi, D | J. Am. Chem. Soc. | 15.6 | 75 |
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| 07/12/17 | A long-range ordered array of copper tetrameric units embedded in an on-surface metal organic framework | Lo Cicero, M; Della Pia, A; Riello, M; Colazzo, L; Sedona, F; Betti, MG; Sambi, M; De Vita, A; Mariani, C | J. Chem. Phys. | 2.987 | 30 |
| 01/12/17 | Aggregation-induced emission in lamellar solids of colloidal perovskite quantum wells | Jagielski, J; Kumar, S; Wang, MC; Scullion, D; Lawrence, R; Li, YT; Yakunin, S; Tian, T; Kovalenko, MV; Chiu, YC; Santos, EJG; Lin, SC; Shih, CJ | Sci. Adv. | 12.5 | 67 |
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