Results 61 to 70 of about 589,238 (298)
IUCrJ, 2018 Halogen bonds have emerged as noncovalent forces that govern the assembly of molecules in organic solids with a degree of reliability akin to hydrogen bonds.
Michael A. Sinnwell +3 more
doaj +1 more source
Towards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods
, 2018 We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals.
Boese, A. Daniel +2 more
core +1 more source
Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals [PDF]
, 2006 We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic structure of these ...
Brink, Jeroen van den +2 more
core +5 more sources
Molecular Oncology, EarlyView.AZD9291 has shown promise in targeted cancer therapy but is limited by resistance. In this study, we employed metabolic labeling and LC–MS/MS to profile time‐resolved nascent protein perturbations, allowing dynamic tracking of drug‐responsive proteins. We demonstrated that increased NNMT expression is associated with drug resistance, highlighting NNMT ...
Zhanwu Hou +5 more
wiley +1 more source
Models of thermal motion in small-molecule crystallography
IUCrJThe Debye–Waller factor, introduced a century ago, remains a fundamental component in the refinement of crystal structures against X-ray, neutron and electron diffraction data.
Anna Hoser, Anders Ø. Madsen
doaj +1 more source
Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal [PDF]
, 2018 Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately ...
Agapito, Luis A. +3 more
core +3 more sources
Molecular Oncology, EarlyView.PARP inhibitors are used to treat a small subset of prostate cancer patients. These studies reveal that PARP1 activity and expression are different between European American and African American prostate cancer tissue samples. Additionally, different PARP inhibitors cause unique and overlapping transcriptional changes, notably, p53 pathway upregulation.
Moriah L. Cunningham +21 more
wiley +1 more source
CrystalsNanoindentation can be leveraged to aid in the high fidelity modeling of dislocation mediated plasticity in pentaerythritol tetranitrate (PETN), an anisotropic energetic molecular crystal.
Morgan C. Chamberlain +5 more
doaj +1 more source
Collective electromagnetic relaxation in crystals of molecular magnets
, 2004 We study the magnetization reversal and electromagnetic radiation due to collective Landau-Zener relaxation in a crystal of molecular magnets. Analytical and numerical solutions for the time dependence of the relaxation process are obtained. The power of
Carlos Calero +5 more
core +1 more source
Field-Dependent Tilt and Birefringence of Electroclinic Liquid Crystals: Theory and Experiment [PDF]
, 2001 An unresolved issue in the theory of liquid crystals is the molecular basis of the electroclinic effect in the smectic-A phase. Recent x-ray scattering experiments suggest that, in a class of siloxane-containing liquid crystals, an electric field changes
A. de Vries +27 more
core +5 more sources