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Recent Publications from the Theory Research Interest Group

From sticky-hard-sphere to Lennard-Jones-type clusters.
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Physical Review E
(2018)
97,
043309
(DOI: 10.1103/PhysRevE.97.043309)
Correction: Ionic-caged heterometallic bismuth-platinum complex exhibiting electrocatalytic CO2 reduction.
T Yoshida, H Md Ahsan, H-T Zhang, DC Izuogu, H Abe, H Ohtsu, T Yamaguchi, BK Breedlove, AJW Thom, M Yamashita
– Dalton Transactions
(2020)
(DOI: 10.1039/d0dt90053b)
Defining, Calculating, and Converging Observables of a Kinetic Transition Network
TD Swinburne, DJ Wales
– J Chem Theory Comput
(2020)
acs.jctc.9b01211
(DOI: 10.1021/acs.jctc.9b01211)
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
1503
(DOI: 10.1021/acs.jctc.9b01023)
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
G Li Manni, W Dobrautz, A Alavi
– Journal of chemical theory and computation
(2020)
acs.jctc.9b01013
(DOI: 10.1021/acs.jctc.9b01013)
Small polarons and the Janus nature of TiO2(110)
J Chen, C Penschke, A Alavi, A Michaelides
– Physical Review B
(2020)
101,
115402
(DOI: 10.1103/physrevb.101.115402)
Counterion-Trapped-Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization.
FY Naumkin, DJ Wales
– Chemphyschem : a European journal of chemical physics and physical chemistry
(2020)
21,
348
(DOI: 10.1002/cphc.201901112)
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
– Journal of chemical theory and computation
(2020)
16,
904
(DOI: 10.1021/acs.jctc.9b00900)
Periodicity of Single-Molecule Magnet Behaviour of Heterotetranuclear Lanthanide Complexes Across the Lanthanide Series: A Compendium.
DC Izuogu, T Yoshida, G Cosquer, JN Asegbeloyin, H Zhang, AJW Thom, M Yamashita
– Chemistry
(2020)
chem.202000161
(DOI: 10.1002/chem.202000161)
Ionic-caged heterometallic bismuth–platinum complex exhibiting electrocatalytic CO2 reduction
T Yoshida, HM Ahsan, H-T Zhang, DC Izuogu, H Abe, H Ohtsu, T Yamaguchi, BK Breedlove, AJW Thom, M Yamashita
– Dalton Transactions
(2020)
49,
2652
(DOI: 10.1039/c9dt04817k)
Programming the Nucleation of DNA Brick Self‐Assembly with a Seeding Strand
Y Zhang, A Reinhardt, P Wang, J Song, Y Ke
– Angewandte Chemie
(2020)
ange.201915063
(DOI: 10.1002/ange.201915063)
Programming the Nucleation of DNA Brick Self‐Assembly with a Seeding Strand
Y Zhang, A Reinhardt, P Wang, J Song, Y Ke
– Angew Chem Int Ed Engl
(2020)
anie.201915063
(DOI: 10.1002/anie.201915063)
An Organic-Inorganic Hybrid Exhibiting Electrical Conduction and Single-Ion-Magnetism.
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z-Y Li, M Yamashita
– Angewandte Chemie International Edition
(2020)
59,
2399
(DOI: 10.1002/anie.201910523)
An Organic–Inorganic Hybrid Exhibiting Electrical Conduction and Single‐Ion Magnetism
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z Li, M Yamashita
– Angewandte Chemie
(2020)
132,
2420
(DOI: 10.1002/ange.201910523)
Electromechanics of the liquid water vapour interface
C Zhang, M Sprik
– Physical chemistry chemical physics : PCCP
(2020)
(DOI: 10.1039/C9CP06901A)
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
D Chakraborty, Y Chebaro, DJ Wales
– Phys Chem Chem Phys
(2020)
22,
1359
(DOI: 10.1039/c9cp04778f)
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods.
SY Mahmoud, F Svensson, A Zoufir, D Módos, AM Afzal, A Bender
– Chemical Research in Toxicology
(2020)
33,
137
(DOI: 10.1021/acs.chemrestox.8b00382)
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants
W Kang, F Jiang, Y-D Wu, DJ Wales
– Journal of chemical theory and computation
(2020)
16,
800
(DOI: 10.1021/acs.jctc.9b01042)
Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction.
MC Robinson, RC Glen, AA Lee
– Journal of Computer-Aided Molecular Design
(2020)
1
(DOI: 10.1007/s10822-019-00274-0)
Effect of the interaction strength and anisotropy on the diffusio-phoresis of spherical colloids.
J Wei, S Ramírez-Hinestrosa, J Dobnikar, D Frenkel
– Soft matter
(2020)
(DOI: 10.1039/c9sm02053e)

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