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- Currently displaying 12501 - 12520 of 30598 publications
Homogeneous ice nucleation evaluated for several water models
The Journal of Chemical Physics
(2014)
141
18c529
(doi: 10.1063/1.4897524)
Modelling non-adiabatic effects in ${\rm H}_3^+$H3+: Solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces
The Journal of Chemical Physics
(2014)
141
154111
(doi: 10.1063/1.4897566)
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene
ACS Nano
(2014)
8
9905
(doi: 10.1021/nn505578x)
Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory
Journal of Chemical Physics
(2014)
141
154105
(doi: 10.1063/1.4897632)
Airborne measurements of HC(O)OH in the European Arctic: A winter - summer comparison
Atmospheric Environment
(2014)
99
556
Binding Hotspots of BAZ2B Bromodomain: Histone Interaction Revealed by Solution NMR Driven Docking
Biochemistry
(2014)
53
6706
(doi: 10.1021/bi500909d)
Development of a Novel Azaspirane That Targets the Janus Kinase-Signal Transducer and Activator of Transcription (STAT) Pathway in Hepatocellular Carcinoma in Vitro and in Vivo
The Journal of biological chemistry
(2014)
289
34296
(doi: 10.1074/jbc.M114.601104)
Room Temperature Ferrimagnetism and Ferroelectricity in Strained, Thin Films of BiFe0.5Mn0.5O3.
Adv Funct Mater
(2014)
24
7478
(doi: 10.1002/adfm.201401464)
A mild, copper-catalysed amide deprotection strategy: use of tert-butyl as a protecting group
Tetrahedron
(2014)
70
7593
(doi: 10.1016/j.tet.2014.07.080)
Flexibility transition and guest-driven reconstruction in a ferroelastic metal-organic framework†Electronic supplementary information (ESI) available: Atomic coordinates and lattice parameter data. CCDC 1016797. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4ce01572jClick here for additional data file.
CrystEngComm
(2014)
17
361
(doi: 10.1039/c4ce01572j)
The influence of physical state on shikimic acid ozonolysis: A case for in situ microspectroscopy
Atmospheric Chemistry and Physics
(2014)
14
10761
(doi: 10.5194/acp-14-10761-2014)
Interplay between partner and ligand facilitates the folding and binding of an intrinsically disordered protein.
Proceedings of the National Academy of Sciences of the United States of America
(2014)
111
15420
(doi: 10.1073/pnas.1409122111)
Structure Prediction for Multicomponent Materials Using Biminima
Physical review letters
(2014)
113
156102
Conclusions of the Worldwide Integrated Assessment on the risks of neonicotinoids and fipronil to biodiversity and ecosystem functioning
Environmental science and pollution research international
(2014)
22
148
(doi: 10.1007/s11356-014-3229-5)
Tailoring Transient-Amorphous States: Towards Fast and Power-Efficient Phase-Change Memory and Neuromorphic Computing
Advanced materials (Deerfield Beach, Fla.)
(2014)
26
7493
(doi: 10.1002/adma.201402696)
Nitrogen controlled iron catalyst phase during carbon nanotube growth
Applied Physics Letters
(2014)
105
143111
(doi: 10.1063/1.4897950)
Investigating the Solid-Liquid Phase Transition of Water Nanofilms Using the Generalized Replica Exchange Method
The Journal of Chemical Physics
(2014)
141
18C525
(doi: 10.1063/1.4896513.)
Large-Scale Density Functional Theory Transition State Searching in Enzymes.
The journal of physical chemistry letters
(2014)
5
3614
(doi: 10.1021/jz5018703)
Optimizing the Selectivity of Surface-Adsorbing Multivalent Polymers
Macromolecules
(2014)
47
7496
(doi: 10.1021/ma5014918)