Results 81 to 90 of about 1,067,797 (298)

Reproducing the Solvatochromism of Merocyanines by PCM Calculations

Molecules
Polarizable continuum methods (PCM) have been widely employed for simulating solvent effects, in spite of the fact that they either ignore specific interactions in solution or only partially reproduce non-specific contributions.
Andrés Aracena, Marcos Caroli Rezende, Sebastián Pizarro   +2 more
doaj   +1 more source

This Is Not a Myeloproliferative Neoplasm…

Pediatric Blood &Cancer, EarlyView.
Stephanie Juané Kennedy
wiley   +1 more source

Inpatient Food Insecurity and Pediatric Hematology Oncology Hospitalization Outcomes

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Children with cancer and blood disorders are at risk for food insecurity (FI). We aimed to describe the association of inpatient food insecurity (IFI) and hospitalization outcomes among patients admitted to the pediatric hematology oncology service. Of 325 caregivers screened for IFI, 60 (18.6%) screened positive.
Joanna M. Robles, Greg Russell, Leila H. DeWitt, Kimberly Montez, Callie L. Brown   +4 more
wiley   +1 more source

Recent Advances of Solvent Effects in Biomass Liquefaction Conversion

Energies
Liquefaction conversion technology has become one of the hottest biomass conversion methods due to its flexible material selection and extensive product applications.
Hui Ming, Xin Yang, Pu Zheng, Yifan Zhang, Haoxin Jiang, Libo Zhang   +5 more
doaj   +1 more source

Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations

Frontiers in Chemistry, 2019
The solution-phase stability of the hydronium ion catalyst significantly affects the rates of acid-catalyzed reactions, which are ubiquitously utilized to convert biomass to valuable chemicals.
Alex K. Chew, Reid C. Van Lehn
doaj   +1 more source

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Materials Research Express, 2020
The modelling and geometry optimisation of metal-organic complexes of dibenzothiophene have been done to analyse their electronic, optoelectronic, and thermodynamic properties in the gas phase and in solvent phase (Heptane, Chloroform, Dichloroethane ...
Anu, Anurag Srivastava, Mohd Shahid Khan
doaj   +1 more source

Heat Capacity Effects Associated with the Hydrophobic Hydration and Interaction of Simple Solutes: A Detailed Structural and Energetical Analysis Based on MD Simulations

, 2004
We examine the SPCE and TIP5P water models to study heat capacity effects associated with the hydrophobic hydration and interaction of Xenon particles. We calculate the excess chemical potential for Xenon employing the Widom particle insertion technique.
Dietmar Paschek, Lee B., Lindahl E.
core   +1 more source

‘They Need to Hear You Say It’: Healthcare Professionals’ Perspectives on Barriers and Enablers to End‐of‐Life Discussions With Adolescents and Young Adults With Cancer

Pediatric Blood &Cancer, EarlyView.
ABSTRACT End‐of‐life conversations with adolescents and young adults (AYAs) with cancer rarely occur without the guidance of healthcare professionals. As a part of the ‘Difficult Discussions’ study, focused on palliative care and advance care planning discussions with AYAs with cancer, we investigated the factors that healthcare professionals identify ...
Justine Lee, Holly Evans, Claire E. Wakefield, Antoinette Anazodo, Richard J. Cohn, Brittany C. McGill, Elizabeth A. Lobb, Lori Wiener, Madeleine L. Juhrmann, Ursula M. Sansom‐Daly   +9 more
wiley   +1 more source

On the cis ® trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models

Journal of the Brazilian Chemical Society, 2000
The cis -> trans isomerization of the d8 square planar [Pt(Cl)(SnCl3)(PH3)2 ] compound was investigated at the MP4(SDQ)//MP2 level of theory. The optimized structures located on the gas-phase potential energy surface indicate that this reaction proceeds ...
Rocha Willian R., Almeida Wagner B. de
doaj  

Feasibility and Safety of High‐Dose Proton Re‐Irradiation in Recurrent Pediatric Central Nervous System Tumors: A Single‐Institution Retrospective Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Purpose Pediatric central nervous system (CNS) tumors often recur despite multimodality therapy. Although re‐irradiation (re‐RT) has historically been limited by concerns for severe late toxicities, modern techniques have renewed interest in this approach. Proton therapy provides dosimetric advantages that may enable curative re‐treatment with
Jin‐Ho Song, Jonathan Baron, Carlos Chavez Perez, Sidharth Ramesh, Jane Minturn, Kavita A. Desai, Amish C. Shah, Jean M. Belasco, Kristina A. Cole, Michael J. Fisher, Phillip B. Storm, Peter M. Madsen, Goldie Kurtz, Robert A. Lustig, Christine Hill‐Kayser, Michael J. LaRiviere   +15 more
wiley   +1 more source