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  • Currently displaying 6701 - 6720 of 29893 publications
Author(s)
Publication title
Journal Name
Publication year
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
K Röder, JA Joseph, BE Husic, DJ Wales
Advanced Theory and Simulations
(2019)
2
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights.
VA Neufeld, AJW Thom
Journal of Chemical Theory and Computation
(2019)
15
Physical Determinants of Amyloid Assembly in Biofilm Formation.
M Andreasen, G Meisl, JD Taylor, TCT Michaels, A Levin, DE Otzen, MR Chapman, CM Dobson, SJ Matthews, TPJ Knowles
Mbio
(2019)
10
Energy Landscape for Fold-Switching in Regulatory Protein RfaH.
JA Joseph, D Chakraborty, DJ Wales
Journal of Chemical Theory and Computation
(2019)
15
Hydrogen-Bond-Assisted Symmetry Breaking in a Network of Chiral Metal–Organic Assemblies
FJ Rizzuto, P Pröhm, AJ Plajer, JL Greenfield, JR Nitschke
Journal of the American Chemical Society
(2019)
141
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
JG Brandenburg, A Zen, M Fitzner, B Ramberger, G Kresse, T Tsatsoulis, A Grüneis, A Michaelides, D Alfè
J Phys Chem Lett
(2019)
10
Dual-catalytic transition metal systems for functionalization of unreactive sites of molecules
D Lichosyt, Y Zhang, K Hurej, P Dydio
Nature Catalysis
(2019)
2
Studying mechanical properties and phase transitions of aspirin polymorphs with terahertz spectroscopy and ab initio simulations
Q Li, AD Bond, JA Zeitler
2019 44TH INTERNATIONAL CONFERENCE ON INFRARED, MILLIMETER, AND TERAHERTZ WAVES (IRMMW-THZ)
(2019)
2019-September
Crystal structure, non-covalent interaction and molecular docking studies of 2{[2-phenylsulfonyl)hydrazinylidene]methyl)benzoic acid and its dysprosium catalysed cyclized product: 2-(phenyl-sulfonyl) phthalazin-1(2H)-one
JN Asegbeloyin, DC Izuogu, EE Oyeka, OC Okpareke, A Ibezim
Journal of Molecular Structure
(2019)
1175
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods.
C Gattinoni, P Tsaousis, C Euaruksakul, R Price, DA Duncan, T Pascal, D Prendergast, G Held, A Michaelides
Langmuir
(2019)
35
ESD Ideas: Photoelectrochemical carbon removal as negative emission technology
MM May, K Rehfeld
Earth System Dynamics
(2019)
10
Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors
K Lisac, F Topić, M Arhangelskis, S Cepić, PA Julien, CW Nickels, AJ Morris, T Friščić, D Cinčić
Nat Commun
(2019)
10
Industrial scale high-throughput screening delivers multiple fast acting macrofilaricides
RH Clare, C Bardelle, P Harper, WD Hong, U Börjesson, KL Johnston, M Collier, L Myhill, A Cassidy, D Plant, H Plant, R Clark, DAN Cook, A Steven, J Archer, P McGillan, S Charoensutthivarakul, J Bibby, R Sharma, GL Nixon, BE Slatko, L Cantin, B Wu, J Turner, L Ford, K Rich, M Wigglesworth, NG Berry, PM O'Neill, MJ Taylor, SA Ward
Nature communications
(2019)
10
Correction: Unexpected arene ligand exchange results in the oxidation of an organoruthenium anticancer agent: the first X-ray structure of a protein-Ru(carbene) adduct.
MP Sullivan, MK Nieuwoudt, GA Bowmaker, NYS Lam, D Truong, DC Goldstone, CG Hartinger
Chem Commun (Camb)
(2019)
55
Formation Mechanisms of ZnO Spherulites and Derivatives
BM Connolly, HF Greer, W Zhou
Crystal Growth & Design
(2019)
19
Synthesis and encapsulation of V(IV,V) compounds in silica nanoparticles targeting development of antioxidant and antiradical nanomaterials
E Halevas, CM Nday, D Eleftheriadou, G Jackson, V Psycharis, CP Raptopoulou, DG Reid, K Ypsilantis, G Litsardakis, A Salifoglou
J Inorg Biochem
(2019)
194
Phosphaisonitrile umpolung – synthesis and reactivity of chloro aminophosphino carbynes
AL Colebatch, BJ Frogley, AF Hill
Dalton Trans
(2019)
48
Fast Continuous Alcohol Amination Employing a Hydrogen Borrowing Protocol
R Labes, C Mateos, C Battilocchio, Y Chen, P Dingwall, GR Cumming, JA Rincón, MJ Nieves-Remacha, SV Ley
Green Chemistry
(2019)
21
In situ and operando spectroelectrochemical techniques for evaluating interfacial carrier behavior in emerging photoelectrodes for solar fuel production
Y Liu, K Sivula, NG Carratala
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
258
Some Observations on Triplet Ground-States in the Context of ‘Topological’ (HLPM) Ring-Currents in Conjugated Systems
TK Dickens, RB Mallion
Croatica Chemica Acta.
(2019)
92