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Currently displaying 2841 - 2860 of 30647 publications

Substituent effects on aromatic interactions in water

G Tobajas-Curiel, Q Sun, JKM Sanders, P Ballester, CA Hunter

Chemical Science

(2023)

6226

(doi: 10.1039/D3SC01027A)

CONFPASS: fast DFT re-optimizations of structures from conformation searches

CC Lam, JM Goodman

(2023)

(doi: 10.26434/chemrxiv-2023-vhlgg)

Magnetically driven preparation of 1-D nano-necklaces capable of MRI relaxation enhancement.

AM King, T Insinna, CJR Wells, IA Raby, YK Gun'ko, G-L Davies

Nanoscale Adv

(2023)

3209

(doi: 10.1039/d3na00137g)

Self-assembly of achiral building blocks into chiral cyclophanes using non-directional interactions.

Y Zhang, B Ourri, P-T Skowron, E Jeamet, T Chetot, C Duchamp, AM Belenguer, N Vanthuyne, O Cala, E Dumont, PK Mandal, I Huc, F Perret, L Vial, J Leclaire

Chemical science

(2023)

7126

(doi: 10.1039/d3sc01235b)

Simulating organic aerosol in Delhi with WRF-Chem using the volatility-basis-set approach: exploring model uncertainty with a Gaussian process emulator

E Reyes-Villegas, D Lowe, JS Johnson, KS Carslaw, E Darbyshire, M Flynn, JD Allan, H Coe, Y Chen, O Wild, S Archer-Nicholls, A Archibald, S Singh, M Shrivastava, RA Zaveri, V Singh, G Beig, R Sokhi, G McFiggans

Atmospheric Chemistry and Physics

(2023)

5763

(doi: 10.5194/acp-23-5763-2023)

Branch Unit Distribution Matters for Gene Delivery

Y Li, Z He, X Wang, Z Li, M Johnson, R Foley, A Sigen, J Lyu, W Wang

ACS Macro Letters

(2023)

780

(doi: 10.1021/acsmacrolett.3c00152)

Chemo-Mechanical Analysis of Lithiation/Delithiation of Ni-rich Single Crystals

SS Pandurangi, DS Hall, CP Grey, VS Deshpande, NA Fleck

Journal of the Electrochemical Society

(2023)

170

050531

(doi: 10.1149/1945-7111/acd47e)

Anion redox as a means to derive layered manganese oxychalcogenides with exotic intergrowth structures

S Sasaki, S Giri, SJ Cassidy, S Dey, M Batuk, D Vandemeulebroucke, G Cibin, RI Smith, P Holdship, CP Grey, J Hadermann, SJ Clarke

Nat Commun

(2023)

2917

(doi: 10.1038/s41467-023-38489-3)

Analysing ill-conditioned Markov chains.

EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales

Philos Trans A Math Phys Eng Sci

(2023)

381

20220245

(doi: 10.1098/rsta.2022.0245)

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.

G Li Manni, I Fdez Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, D Avagliano, A Baiardi, JJ Bao, S Battaglia, L Birnoschi, A Blanco-González, SI Bokarev, R Broer, R Cacciari, PB Calio, RK Carlson, R Carvalho Couto, L Cerdán, LF Chibotaru, NF Chilton, JR Church, I Conti, S Coriani, J Cuéllar-Zuquin, RE Daoud, N Dattani, P Decleva, C de Graaf, MG Delcey, L De Vico, W Dobrautz, SS Dong, R Feng, N Ferré, M Filatov Gulak, L Gagliardi, M Garavelli, L González, Y Guan, M Guo, MR Hennefarth, MR Hermes, CE Hoyer, M Huix-Rotllant, VK Jaiswal, A Kaiser, DS Kaliakin, M Khamesian, DS King, V Kochetov, M Krośnicki, AA Kumaar, ED Larsson, S Lehtola, M-B Lepetit, H Lischka, P López Ríos, M Lundberg, D Ma, S Mai, P Marquetand, ICD Merritt, F Montorsi, M Mörchen, A Nenov, VHA Nguyen, Y Nishimoto, MS Oakley, M Olivucci, M Oppel, D Padula, R Pandharkar, QM Phung, F Plasser, G Raggi, E Rebolini, M Reiher, I Rivalta, D Roca-Sanjuán, T Romig, AA Safari, A Sánchez-Mansilla, AM Sand, I Schapiro, TR Scott, J Segarra-Martí, F Segatta, D-C Sergentu, P Sharma, R Shepard, Y Shu, JK Staab, TP Straatsma, LK Sørensen, BNC Tenorio, DG Truhlar, L Ungur, M Vacher, V Veryazov, TA Voß, O Weser, D Wu, X Yang, D Yarkony, C Zhou, JP Zobel, R Lindh

Journal of chemical theory and computation

(2023)

6933

(doi: 10.1021/acs.jctc.3c00182)

NMR Methodology for Measuring Dissolved O₂ and Transport in Lithium–Air Batteries

E Wang, E Jónsson, CP Grey

The Journal of Physical Chemistry C

(2023)

127

10001

(doi: 10.1021/acs.jpcc.3c00991)

Explaining Blood–Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms

FMG Cornelissen, G Markert, G Deutsch, M Antonara, N Faaij, I Bartelink, D Noske, WP Vandertop, A Bender, BA Westerman

Journal of Medicinal Chemistry

(2023)

7253

(doi: 10.1021/acs.jmedchem.2c01824)

Supercomputing modelling of advanced materials: preface.

CRA Catlow, NH De Leeuw, A Michaelides, SM Woodley

Philos Trans A Math Phys Eng Sci

(2023)

381

20220252

(doi: 10.1098/rsta.2022.0252)

Impact of HO2 aerosol uptake on radical levels and O3 production during summertime in Beijing

JE Dyson, LK Whalley, EJ Slater, R Woodward-Massey, C Ye, JD Lee, F Squires, JR Hopkins, RE Dunmore, M Shaw, JF Hamilton, AC Lewis, SD Worrall, A Bacak, A Mehra, TJ Bannan, H Coe, CJ Percival, B Ouyang, CN Hewitt, RL Jones, LR Crilley, LJ Kramer, WJF Acton, WJ Bloss, S Saksakulkrai, J Xu, Z Shi, RM Harrison, S Kotthaus, S Grimmond, Y Sun, W Xu, S Yue, L Wei, P Fu, X Wang, SR Arnold, DE Heard

Atmospheric Chemistry and Physics

(2023)

5679

(doi: 10.5194/acp-23-5679-2023)