Designing Reactions with Post-Transition-State Bifurcations: Asynchronous Nitrene Insertions into C–C σ Bonds
Sign Up to like & getrecommendations! Published in 2019 at "Chem"
DOI: 10.1016/j.chempr.2018.10.019
Abstract: Summary Discoveries of chemical reactions with potential energy surfaces with post-transition-state bifurcations are increasing in frequency. Although such potential energy surface features are often discovered accidentally, we demonstrate here that they can be designed rationally.… read more here.
Keywords: transition state; post transition; state bifurcations;
Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01271
Abstract: We present a strategy to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive density functional theory-level ab… read more here.
Keywords: transition state; post transition; free energy;
Quantum Phase Engineering of Two-Dimensional Post-Transition Metals by Substrates: Toward a Room-Temperature Quantum Anomalous Hall Insulator.
Sign Up to like & getrecommendations! Published in 2020 at "Nano letters"
DOI: 10.1021/acs.nanolett.0c02520
Abstract: We propose a new strategy to engineer topological and magnetic properties of two-dimensional (2D) hexagonal lattices consisting of post-transition metals. Our first-principles calculations demonstrate that substrates serve as templates to form 2D lattices with high… read more here.
Keywords: phase; temperature; transition; transition metals ... See more keywords
Sources of productivity differentials in manufacturing in post-transition urban South-East Europe
Sign Up to like & getrecommendations! Published in 2017 at "Post-Communist Economies"
DOI: 10.1080/14631377.2018.1443249
Abstract: Abstract The paper analyses the effects of urbanization and localisation economies on manufacturing firms’ productivity across urban landscapes in post-transition South-East European (SEE) countries. Fixed-effects panel data estimations on a large sample of firms show… read more here.
Keywords: productivity; south east; sources productivity; post transition ... See more keywords
Clinical outcomes post transition to adult services in young adults with perinatally acquired HIV infection: mortality, retention in care, and viral suppression.
Sign Up to like & getrecommendations! Published in 2019 at "AIDS"
DOI: 10.1097/qad.0000000000002410
Abstract: OBJECTIVE Adolescence is the only age group globally where HIV associated mortality is rising, with poorer outcomes at all stages of the care cascade compared to adults. We examined post-transition outcomes for young adults living… read more here.
Keywords: mortality; care; post transition; person years ... See more keywords
Human Capital as Barrier to Innovation: Post-Transition Experience
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Innovation and Technology Management"
DOI: 10.1142/s0219877018500335
Abstract: The paper addresses the question of human capital as constraint to innovation in post-transition economies. The analysis is performed both on the macroeconomic and microeconomic levels. Macroeconomic level encompasses discussion of available human capital and… read more here.
Keywords: human capital; innovation; post transition;