Solution‐Phase Energy Decomposition Analysis (SP‐EDA): Theory and Applications
Solution! The SP‐EDA method has been developed to extend the energy decomposition analysis (EDA) of bond energies from gas‐phase to solution‐phase (SP) conditions. We evaluate and interpret various conceivable choices for bringing the solvation state stepwise from the initial fragment state (S0) to the final bound‐molecule state (S4) and assess how ...
Gábor Paragi +2 more
wiley +1 more source
A Three-Step Diagnostic Strategy for Malignant Pleural Effusions. [PDF]
Nuez-Zaragoza E +17 more
europepmc +1 more source
Versatile Palladium‐Catalyzed C‐H Arylation of Fluoroarenes with 2‐Chloropyridine Derivatives
Direct C─H arylation of fluoroarenes with 2‐chloropyridines is enabled by a simple Pd/SPhos system in isopropyl acetate. The method uses inexpensive reactants and shows broad scope and high yields. DFT computations explain reactivity and selectivity.
Federico Belnome +6 more
wiley +1 more source
Publication Rate and Discontinuation Percentage of Registered Trials Involving Rotator Cuff Pathology. [PDF]
Miquel J +5 more
europepmc +1 more source
Preparation of lightweight composite panels from multilayer beverage carton waste. ABSTRACT Beverage carton waste, a multi‐layer composite of cardboard, polymer, and aluminum, presents significant recycling challenges for conventional recovery technologies. This work presents a manufacturing process‐oriented method that allows shredded beverage cartons
Csenge Tóth +2 more
wiley +1 more source
Correction: Real-world effectiveness and safety of 1L polyethylene glycol and ascorbic acid for bowel preparation in patients aged 80 years or older. [PDF]
Machlab S +11 more
europepmc +1 more source
Correction: Andorran ethnomycology: culinary uses and beyond. [PDF]
Álvarez-Puig C +4 more
europepmc +1 more source
Anxiety disorder is a common psychopathological comorbidity in patients with SHANK pathogenic variants: description of five new cases. [PDF]
Manso-Bazus C +6 more
europepmc +1 more source
Upgrade to malignancy after excision of MRI-only B3 breast lesions: should the size and histological type of the lesion be considered for therapeutic management? [PDF]
Del Riego J +10 more
europepmc +1 more source
Chemoradiotherapy and transanal endoscopic surgery versus transanal endoscopic surgery alone in T1N0M0 rectal cancer: a multicenter, randomized, controlled, phase III clinical trial (TAUTEM-T1 study). [PDF]
Serra-Aracil X +21 more
europepmc +1 more source

