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  • Currently displaying 8601 - 8620 of 29255 publications
Author(s)
Publication title
Journal Name
Publication year
Combining quantum and QSAR methods for prediction of acid dissociation constants
L Hosseini-Gerami, R Leth, P Hunt, M Segall
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
253
PEGylated liposomes associate with Wnt3A protein and expand putative stem cells in human bone marrow populations
AA Janeczek, E Scarpa, MH Horrocks, RS Tare, CA Rowland, D Jenner, TA Newman, RO Oreffo, SF Lee, ND Evans
Nanomedicine (London, England)
(2017)
12
Thermal quantum time-correlation functions from classical-like dynamics
TJH Hele
Molecular Physics
(2017)
115
Nanoparticle Assembly:A Perspective and some Unanswered Questions
SK Kumar, G Kumaraswamy, BLV Prasad, R Bandyopadhyaya, S Granick, O Gang, VN Manoharan, D Frenkel, NA Kotov
Current Science
(2017)
112
Invited Article: Chiral optics of helicoidal cellulose nanocrystal films
BD Wilts, AG Dumanli, R Middleton, P Vukusic, S Vignolini
APL Photonics
(2017)
2
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory.
S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar
Journal of Chemical Theory and Computation
(2017)
13
Solar H$_2$ evolution in water with modified diketopyrrolopyrrole dyes immobilised on molecular Co and Ni catalyst–TiO$_2$ hybrids
E Reisner, J warnan, J willkomm, J Ng, R godin, S Prantl, J Durrant
Chemical science
(2017)
8
Beyond Iron: Iridium-Containing P450 Enzymes for Selective Cyclopropanations of Structurally Diverse Alkenes
HM Key, P Dydio, Z Liu, JY-E Rha, A Nazarenko, V Seyedkazemi, DS Clark, JF Hartwig
ACS Cent Sci
(2017)
3
Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field
DJ Wales, I Yildirim
The journal of physical chemistry. B
(2017)
121
Identification of Novel Class of TriazoloThiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity
CP Baburajeev, CD Mohan, S Rangappa, DJ Mason, JE Fuchs, A Bender, U Barash, I Vlodavsky, Basappa, KS Rangappa
BMC cancer
(2017)
17
Double-layer ice from first principles
J Chen, G Schusteritsch, CJ Pickard, CG Salzmann, A Michaelides
Physical Review B
(2017)
95
Dipole-Moment Reversal in a Polar Organic Monolayer Probed by Sum and Difference Frequency Spectroscopy
NG Rey, M Sacchi, SJ Jenkins, H Arnolds
Journal of Physical Chemistry C
(2017)
121
Ein achtkerniger metallosupramolekularer Würfel mit Spin‐Crossover‐Eigenschaften
N Struch, C Bannwarth, TK Ronson, Y Lorenz, B Mienert, N Wagner, M Engeser, E Bill, R Puttreddy, K Rissanen, J Beck, S Grimme, JR Nitschke, A Lützen
Angewandte Chemie
(2017)
129
An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior
N Struch, C Bannwarth, TK Ronson, Y Lorenz, B Mienert, N Wagner, M Engeser, E Bill, R Puttreddy, K Rissanen, J Beck, S Grimme, JR Nitschke, A Lützen
Angewandte Chemie International Edition
(2017)
56
Sequence-selective encapsulation and protection of long peptides by a self-assembled Fe$^\text{II}$$_{8}$L$_{6}$ cubic cage
J Mosquera, B Szyszko, SKY Ho, JR Nitschke
Nature Communications
(2017)
8
In silico prediction of chemical subcellular localization via multi-classification methods
H Yang, X Li, Y Cai, Q Wang, W Li, G Liu, Y Tang
RSC Medicinal Chemistry
(2017)
8
Study of device instability of bottom-gate ZnO transistors with sol–gel derived channel layers
K Yapabandara, V Mirkhani, MS Sultan, B Ozden, MP Khanal, M Park, S Wang, MC Hamilton, Y Chung, D-J Kim, MH Sk
Journal of Vacuum Science and Technology B Nanotechnology and Microelectronics
(2017)
35
Occurrence and geographic distribution of polycyclic aromatic hydrocarbons in agricultural soils in eastern China
Z Sun, J Liu, S Zhuo, Y Chen, Y Zhang, H Shen, X Yun, G Shen, W Liu, EY Zeng, S Tao
Environ Sci Pollut Res Int
(2017)
24
Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems.
VK de Souza, JD Stevenson, SP Niblett, JD Farrell, DJ Wales
The Journal of Chemical Physics
(2017)
146
Multisite aggregation of p53 and implications for drug rescue
GZ Wang, AR Fersht
Proceedings of the National Academy of Sciences of the United States of America
(2017)
114