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  • Currently displaying 3221 - 3240 of 30639 publications
Author(s)
Publication title
Journal Name
Publication year
Remodelling Surface Site Interaction Points
MC Storer
(2023)
Intrinsic Defect Chemistry of High-Voltage LiMn1.5Ni0.5O4 (LMNO) Spinel Cathode
J Cen, B Zhu, S Kavanagh, A Squires, D Scanlon
(2023)
Exploring the chemical space of phenyl sulfide oxidation by automated optimization
P Mueller, A Vriza, AD Clayton, OS May, N Govan, S Notman, SV Ley, TW Chamberlain, RA Bourne
Reaction Chemistry & Engineering
(2023)
8
Spatio-temporal variation of C-PM2.5 (composition based PM2.5) sources using PMF*PMF (double-PMF) and single-combined PMF technique on real-time non-refractory, BC and elemental measurements during post-monsoon and winter at two sites in Delhi, India
AK Shukla, SN Tripathi, F Canonaco, V Lalchandani, R Sahu, D Srivastava, J Dave, NM Thamban, S Gaddamidi, L Sahu, M Kumar, V Singh, N Rastogi
Atmospheric Environment
(2023)
293
Introduction
D Frenkel, B Smit
(2023)
Supramolecular chemistry of p-block elements
DS Wright, H-C Niu
(2023)
1-10
Understanding Molecular Simulation
(2023)
Development of novel lysine targeting covalent inhibitors for Bruton’s tyrosine kinase and casein kinase 2 and synthesis of novel hybrid androgen receptor inhibitors
RC Bizga Nicolescu
(2023)
Chapter Fourteen Convergence of Møller–Plesset perturbation theory for excited reference states
D-G Oprea, HGA Burton
(2023)
88
Chapter Ten Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model
S De Baerdemacker, A Ayati, HGA Burton, X De Vriendt, P Bultinck, G Acke
(2023)
88
Probing the effects of N-terminal acetylation on α-synuclein structure, aggregation and cytotoxicity
R Bell, M Vendruscolo, JR Kumita
Methods in Enzymology
(2023)
686
Enantioselective C-C bond formation in complex multicatalytic systems
L Veth, P Dydio
(2023)
73
Water oxidation and oxygen reduction reactions: A mechanistic perspective
S Chattopadhyay, S Samanta, A Dey
(2023)
81
Rare events
D Frenkel, B Smit
(2023)
Mesoscopic fluid models
D Frenkel, B Smit
(2023)
Time-scale-separation problems in MD
D Frenkel, B Smit
(2023)
Chapter 11 Long-ranged interactions
D Frenkel, B Smit
(2023)
Configurational-bias Monte Carlo
D Frenkel, B Smit
(2023)
Accelerating Monte Carlo sampling
D Frenkel, B Smit
(2023)
Chapter 7 Molecular Dynamics in various ensembles
D Frenkel, B Smit
(2023)