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  • Currently displaying 9041 - 9060 of 29877 publications
Author(s)
Publication title
Journal Name
Publication year
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar
J Chem Theory Comput
(2017)
13
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 central science
(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
Journal of Physical Chemistry B
(2017)
121
Double-layer ice from first principles
J Chen, G Schusteritsch, CJ Pickard, CG Salzmann, A Michaelides
Physical Review B
(2017)
95
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
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
Angew Chem Int Ed Engl
(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
Nat Commun
(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
Medchemcomm
(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 & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena
(2017)
35
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
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
Journal of Chemical Physics
(2017)
146
Reappraisal of Polytypism in Layered Double Hydroxides: Consequences of Cation Ordering in the Metal Hydroxide Layer
L Pachayappan, S Nagendran, PV Kamath
Crystal Growth and Design
(2017)
17
Is High-Density Amorphous Ice Simply a "Derailed" State along the Ice I to Ice IV Pathway?
JJ Shephard, S Ling, GC Sosso, A Michaelides, B Slater, CG Salzmann
J Phys Chem Lett
(2017)
8
Synthesis, structure and paramagnetic NMR analysis of a series of lanthanide-containing [LnTi6O3(OiPr)9(salicylate)6] cages.
N Li, R García-Rodríguez, PD Matthews, H-K Luo, DS Wright
Dalton Trans
(2017)
46
Targeting low-cost type-II heterostructures: Synthesis, structure and photoreactivity
A Kar, S Sain, D Rossouw, BR Knappett, SK Pradhan, GA Botton, AEH Wheatley
Journal of Alloys and Compounds
(2017)
698
DESolution of CD and CB Macrocycles.
JA McCune, S Kunz, M Olesińska, OA Scherman
Chemistry - A European Journal
(2017)
23
The small heat shock proteins αB-crystallin (HSPB5) and Hsp27 (HSPB1) inhibit the intracellular aggregation of α-synuclein.
D Cox, H Ecroyd
Cell Stress Chaperones
(2017)
22