Results 151 to 160 of about 189,782 (285)
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach. [PDF]
J Phys Chem A, 2022 Weser O +4 more
europepmc +1 more source
Boron Neutron Capture Therapy at a Crossroads: Translational Gap and Emerging Delivery Agents
Chemistry – A European Journal, EarlyView.This review surveys recent advances in boron delivery agents for BNCT, emphasizing the shift from classical small molecules to multifunctional nanocarriers and theranostic systems. By integrating targeting, imaging, and therapy, next‐generation boron compounds aim to bridge the gap between (bio)chemical innovation and clinical translation.
Christoph Selg, Evamarie Hey‐Hawkins
wiley +1 more source
Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX<sub>3</sub> (X = I, Br, Cl, F). [PDF]
J Phys Chem C Nanomater Interfaces, 2023 Wines D, Choudhary K, Tavazza F.
europepmc +1 more source
Nonlinear Active Site Dynamic Behavior Over In Situ Generated Working Zeolites
Chemie Ingenieur Technik, EarlyView.The methoxymethyl mechanism over α, β, and γ site ensembles and the dynamic site‐interconversion mechanism reduce the induction period of propylene formation. The methoxymethyl mechanism acts on site ensemble α generating surface methoxy species (SMS), which, through the dynamic site‐interconversion mechanism, lead to SMS on site ensembles β and γ that
Toyin Omojola
wiley +1 more source
Existence of La-site antisite defects in [Formula: see text] ([Formula: see text], Fe, and Co) predicted with many-body diffusion quantum Monte Carlo. [PDF]
Sci Rep, 2023 Ichibha T +5 more
europepmc +1 more source
Diffusion Quantum Monte Carlo [PDF]
Computers in Physics, 1990 Peter J. Reynolds +2 more
openaire +1 more source
Corporate Social Responsibility and Environmental Management, EarlyView.ABSTRACT The extant carbon neutrality (CN) literature largely offers macro‐ or meso‐level analyses, providing limited insights into implementation experiences that could inform granular policymaking and industry strategies. To address this gap, we examine the lived CN experiences of firms in the transportation, energy, manufacturing, and construction ...
Adeel Luqman +4 more
wiley +1 more source
Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals. [PDF]
J Chem Theory Comput, 2022 Rudshteyn B +7 more
europepmc +1 more source
Contributions to Plasma Physics, EarlyView.ABSTRACT Warm dense matter (WDM) is a complex state, where quantum effects, thermal excitations, and strong interparticle correlations coexist. Understanding its microscopic composition and medium‐induced modifications of atomic and molecular properties is essential for planetary modeling, fusion research, and high‐energy‐density experiments.
L. T. Yerimbetova +4 more
wiley +1 more source
Contributions to Plasma Physics, EarlyView.ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke +3 more
wiley +1 more source