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  • Currently displaying 3221 - 3240 of 31144 publications
Author(s)
Publication title
Journal Name
Publication year
A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water
I Sanchez-Burgos, MC Muniz, JR Espinosa, AZ Panagiotopoulos
J Chem Phys
(2023)
158
Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted‐Acid Sites in the Zeolite H‐MFI
H Windeck, F Berger, J Sauer
Angewandte Chemie
(2023)
135
Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted‐Acid Sites in the Zeolite H‐MFI
H Windeck, F Berger, J Sauer
Angewandte Chemie International Edition
(2023)
62
Nuclear spin diffusion in the central spin system of a GaAs/AlGaAs quantum dot
P Millington-Hotze, S Manna, SF Covre da Silva, A Rastelli, EA Chekhovich
Nature communications
(2023)
14
Triarylamines as Catholytes in Aqueous Organic Redox Flow Batteries.
NL Farag, RB Jethwa, AE Beardmore, T Insinna, CA O'Keefe, PAA Klusener, CP Grey, DS Wright
Chemsuschem
(2023)
16
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems.
M-A Filip, AJW Thom
Journal of Chemical Physics
(2023)
158
Dynamic mechanostereochemical switching of a co-conformationally flexible [2]catenane controlled by specific ionic guests
Y Yao, YC Tse, SK-M Lai, Y Shi, K-H Low, HY Au-Yeung
(2023)
Osmolyte-Induced Protein Stability Changes Explained by Graph Theory
M Miotto, N Warner, G Ruocco, GG Tartaglia, OA Scherman, E Milanetti
(2023)
In-situ iron corrosion in brine using TEM
S Agrawal, MH Sk, RM Langford, SM Clarke
MRS Advances
(2023)
8
Evolution of Multicomponent [Pd2ABCD] Cages
K Wu, E Benchimol, A Baksi, G Clever
(2023)
High-physiological and supra-physiological 1,2-13C2 glucose focal supplementation to the traumatised human brain
MG Stovell, DJ Howe, EP Thelin, I Jalloh, A Helmy, MR Guilfoyle, P Grice, A Mason, S Giorgi-Coll, CN Gallagher, MP Murphy, DK Menon, TA Carpenter, PJ Hutchinson, KL Carpenter
Journal of cerebral blood flow and metabolism : official journal of the International Society of Cerebral Blood Flow and Metabolism
(2023)
43
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
(2023)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, JA Joseph, R Collepardo-Guevara, DJ Wales
(2023)
Conformational changes in protein kinase A along its activation cycle are rooted in the folding energetics of cyclic-nucleotide binding domains
AK Chau, K Bracken, L Bai, D Pham, LL Good, RA Maillard
J Biol Chem
(2023)
299
TREXIO: A file format and library for quantum chemistry.
E Posenitskiy, VG Chilkuri, A Ammar, M Hapka, K Pernal, R Shinde, EJ Landinez Borda, C Filippi, K Nakano, O Kohulák, S Sorella, P de Oliveira Castro, W Jalby, PL Ríos, A Alavi, A Scemama
The Journal of Chemical Physics
(2023)
158
Design and Frabication of Optical Li+ Sensors for Application in Li-ion Batteries
H Francis
(2023)
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
P Pracht, C Bannwarth
The journal of physical chemistry letters
(2023)
14
Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory
A Marie, HGA Burton
The Journal of Physical Chemistry A
(2023)
127
A Photoredox Reaction for the Selective Modification of 5-Carboxycytosine in DNA.
BJ Mortishire-Smith, SM Becker, A Simeone, L Melidis, S Balasubramanian
J Am Chem Soc
(2023)
145
A Hybrid-DFT Study of Intrinsic Point Defects in $MX_2$ ($M$=Mo, W; $X$=S, Se) Monolayers
A Akkoush, Y Litman, M Rossi
(2023)