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Currently displaying 3601 - 3620 of 30003 publications

Transcorrelated coupled cluster methods.

T Schraivogel, AJ Cohen, A Alavi, D Kats

The Journal of Chemical Physics

(2021)

155

191101

(doi: 10.1063/5.0072495)

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?

G da Rosa, L Grille, V Calzada, K Ahmad, JP Arcon, F Battistini, G Bayarri, T Bishop, P Carloni, T Cheatham Iii, R Collepardo-Guevara, J Czub, JR Espinosa, R Galindo-Murillo, SA Harris, A Hospital, C Laughton, JH Maddocks, A Noy, M Orozco, M Pasi, A Pérez, D Petkevičiūtė-Gerlach, R Sharma, R Sun, PD Dans

Biophysical reviews

(2021)

995

(doi: 10.1007/s12551-021-00893-8)

Shorter Alkyl Chains Enhance Molecular Diffusion and Electron Transfer Kinetics between Photosensitisers and Catalysts in CO₂‐Reducing Photocatalytic Liposomes

DM Klein, S Rodríguez-Jiménez, ME Hoefnagel, A Pannwitz, A Prabhakaran, MA Siegler, TE Keyes, E Reisner, AM Brouwer, S Bonnet

Chemistry - A European Journal

(2021)

17203

(doi: 10.1002/chem.202102989)

A small molecule stabilises the disordered native state of the Alzheimer’s Aβ peptide

T Löhr, K Kohlhoff, GT Heller, C Camilloni, M Vendruscolo

(2021)

2021.11.10.468059

(doi: 10.1101/2021.11.10.468059)

Microcavity-Like Exciton-Polaritons can be the Primary Photoexcitation in Bare Organic Semiconductors

R Pandya, RYS Chen, Q Gu, J Sung, C Schnedermann, OS Ojambati, R Chikkaraddy, J Gorman, G Jacucci, OD Onelli, T Willhammar, DN Johnstone, SM Collins, PA Midgley, F Auras, T Baikie, R Jayaprakash, F Mathevet, R Soucek, M Du, AM Alvertis, A Ashoka, S Vignolini, DG Lidzey, JJ Baumberg, RH Friend, T Barisien, L Legrand, AW Chin, J Yuen-Zhou, SK Saikin, P Kukura, AJ Musser, A Rao

Nat Commun

(2021)

6519

(doi: 10.1038/s41467-021-26617-w)

Approaching isotropic charge transport of n-type organic semiconductors with bulky substituents.

CP Yu, N Kojima, S Kumagai, T Kurosawa, H Ishii, G Watanabe, J Takeya, T Okamoto

Communications chemistry

(2021)

155

(doi: 10.1038/s42004-021-00583-2)

Charge neutral halogen bonding tetradentate-iodotriazole macrocycles capable of anion recognition and sensing in highly competitive aqueous media

T Bunchuay, K Boonpalit, A Docker, A Ruengsuk, J Tantirungrotechai, M Sukwattanasinitt, P Surawatanawong, PD Beer

Chem Commun (Camb)

(2021)

11976

(doi: 10.1039/d1cc05037k)

Large-scale fabrication of structurally coloured cellulose nanocrystal films and effect pigments

BE Droguet, H-L Liang, B Frka-Petesic, RM Parker, MFL De Volder, JJ Baumberg, S Vignolini

Nat Mater

(2021)

352

(doi: 10.1038/s41563-021-01135-8)

Machine Learning Models for Human In Vivo Pharmacokinetic Parameters with In-House Validation.

F Miljković, A Martinsson, O Obrezanova, B Williamson, M Johnson, A Sykes, A Bender, N Greene

Molecular Pharmaceutics

(2021)

4520

(doi: 10.1021/acs.molpharmaceut.1c00718)

Thiol-Mediated α-Amino Radical Formation via Visible-Light-Activated Ion-Pair Charge-Transfer Complexes.

K Kohara, A Trowbridge, MA Smith, MJ Gaunt

J Am Chem Soc

(2021)

143

19268

(doi: 10.1021/jacs.1c09445)

Discovery of Potent Inhibitors of α-Synuclein Aggregation Using Structure-Based Iterative Learning

RI Horne, E Andrzejewska, P Alam, ZF Brotzakis, A Srivastava, A Aubert, M Nowinska, RC Gregory, R Staats, A Possenti, S Chia, P Sormanni, B Ghetti, B Caughey, TPJ Knowles, M Vendruscolo

(2021)

2021.11.10.468009

(doi: 10.1101/2021.11.10.468009)

Irreversibility and Biased Ensembles in Active Matter: Insights from Stochastic Thermodynamics

É Fodor, RL Jack, ME Cates

Annual Review of Condensed Matter Physics

(2021)

215

(doi: 10.1146/annurev-conmatphys-031720-032419)

How Open are Chemists? An Academic Librarian's Perspective

C Castle

(2021)