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Currently displaying 7741 - 7760 of 30563 publications

Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights.

VA Neufeld, AJW Thom

J Chem Theory Comput

(2019)

127

(doi: 10.1021/acs.jctc.8b00844)

Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems

K Röder, JA Joseph, BE Husic, DJ Wales

Advanced Theory and Simulations

(2019)

1800175

(doi: 10.1002/adts.201800175)

Dual-catalytic transition metal systems for functionalization of unreactive sites of molecules

D Lichosyt, Y Zhang, K Hurej, P Dydio

Nature Catalysis

(2019)

114

(doi: 10.1038/s41929-018-0207-1)

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

The journal of physical chemistry letters

(2019)

358

(doi: 10.1021/acs.jpclett.8b03679)

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)

(doi: 10.1109/irmmw-thz.2019.8874562)

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

219

(doi: 10.1016/j.molstruc.2018.07.073)

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)

882

(doi: 10.1021/acs.langmuir.8b03528)

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

Nature communications

(2019)

(doi: 10.1038/s41467-018-07957-6)

ESD Ideas: Photoelectrochemical carbon removal as negative emission technology

MM May, K Rehfeld

Earth System Dynamics

(2019)

(doi: 10.5194/esd-10-1-2019)

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

180

(doi: 10.1016/j.jinorgbio.2018.12.005)

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)

(doi: 10.1038/s41467-018-07826-2)

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 (Chemical Communications (2018) 54 (6120–6123) DOI: 10.1039/C8CC02433B)

MP Sullivan, MK Nieuwoudt, GA Bowmaker, NYS Lam, D Truong, DC Goldstone, CG Hartinger

Chem Commun (Camb)

(2019)

716

(doi: 10.1039/C8CC90551G)

Formation Mechanisms of ZnO Spherulites and Derivatives

BM Connolly, HF Greer, W Zhou

Crystal Growth & Design

(2019)

249

(doi: 10.1021/acs.cgd.8b01332)

RNA Granules Hitchhike on Lysosomes for Long-Distance Transport, Using Annexin A11 as a Molecular Tether

Y-C Liao, M Fernandopulle, G Wang, H Choi, L Hao, CM Drerup, S Qamar, J Nixon-Abell, Y Shen, W Meadows, M Vendruscolo, T Knowles, M Nelson, M Czekalska, G Musteikyte, R Patel, C Stephens, A Pasolli, L Forrest, P St George-Hyslop, J Lippincott-Schwartz, ME Ward

(2019)

(doi: 10.2139/ssrn.3312723)

Aryl-viologen pentapeptide self-assembled conductive nanofibers

DE Clarke, M Olesińska, T Mönch, B Schoenaers, A Stesmans, OA Scherman

Chem Commun (Camb)

(2019)

7354

(doi: 10.1039/c9cc00862d)