Results 121 to 130 of about 9,526 (252)

The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

Chemistry – A European Journal, EarlyView.
Machine‐learning potentials are increasingly taking on the exploratory tasks of homogeneous catalysis, enabling rapid conformer sampling and reaction‐space mapping. However, when selectivity depends on subtle electronic effects, electronic‐structure methods remain essential.
Maxime Ferrer, Julen Munarriz, Thijs Stuyver, Ruben Laplaza   +3 more
wiley   +1 more source

Hybrid machine learning and genetic algorithm approach for catalyst and process optimization in Fischer–Tropsch synthesis toward sustainable fuel production

The Canadian Journal of Chemical Engineering, EarlyView.
Graphical representation of a data‐driven framework for Fischer‐Tropsch synthesis (FTS) modelling and optimization. Abstract This study presents a data‐driven approach for predicting the relationships between catalyst design, process conditions, and product selectivity in Fischer–Tropsch synthesis (FTS).
Doaa M. Hassan, Ryan Gosselin, Nicolas Abatzoglou   +2 more
wiley   +1 more source

Quenching the Hubbard Model: Comparison of Nonequilibrium Green's Function Methods

Contributions to Plasma Physics, EarlyView.
ABSTRACT We benchmark nonequilibrium Green's function (NEGF) approaches for interaction quenches in the half‐filled Fermi–Hubbard model in one and two dimensions. We compare fully self‐consistent two‐time Kadanoff–Baym equations (KBE), the generalized Kadanoff–Baym ansatz (GKBA), and the recently developed NEGF‐based quantum fluctuations approach (NEGF‐
Jan‐Philip Joost, Christopher Makait, Alexander Osterkorn, Erik Schroedter   +3 more
wiley   +1 more source

Unveiling Spin Transition at Single-Particle Level in Levitating Spin Crossover Nanoparticles. [PDF]

ACS Nano
Pinilla-Cienfuegos E, Mascaró-Burguera L, Torres-Cavanillas R, Echavarría JI, Regueiro A, Coronado E, Hernandez-Rueda J.   +6 more
europepmc   +1 more source

One‐Pot Spray Pyrolysis Fabrication of Multi‐Phase Lithium Manganese Oxide Microsphere Cathodes for Enhanced Lithium‐Ion Battery Performance

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Sr‐LMO microspheres were synthesized by one‐pot spray pyrolysis, forming multi‐phase lithium manganese oxide with Sr‐doped LiMn2O4, Sr2Mn2O5, and Li2MnO3‐like domains. This structure refines particles, suppresses Jahn–Teller distortion, and adds Li+ pathways, delivering superior cycling stability and rate performance over undoped and commercial LMO ...
Jae Hyeon Choi, Yeon Oh Lee, Kyoung Sun Kim, Yun Chan Kang, Jung Sang Cho, Hyungsub Kim, Sang Mun Jeong, Gi Dae Park   +7 more
wiley   +1 more source

Reverse micelle synthesis and downsizing effects in iron(iii) spin crossover materials. [PDF]

RSC Adv
Lazaro SE, Harding P, Boonyang U, Telfer SG, Phonsri W, Murray KS, Harding DJ.   +6 more
europepmc   +1 more source

Elementary Steps of Energy Conversion in Strongly Correlated Systems: Beyond Single Quasiparticles and Rigid Bands

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
This article reviews the fundamental consequences of strong correlations on excitations and elementary steps of energy conversion leading to new opportunities to control energy conversion. Examples include friction at surfaces, thermal transport, and photovoltaic energy conversion.
Vasily Moshnyaga, Peter E. Blöchl, Vitaly Bruchmann‐Bamberg, Annika Dehning, Lukas Allen‐Rump, Christopher Hausmann, Matthias Krüger, Amrith Rathnakaran, Sangeeta Rajpurohit, Daniel Steil, Christoph Flathmann, Jörg Hoffmann, Michael Seibt, Cynthia Volkert, Christian Jooss   +14 more
wiley   +1 more source

Machine Learning Prediction for Fe(II) Spin-Crossover Complex in the Same Spin State Using Geometrical and Topological Descriptors. [PDF]

J Chem Inf Model
Okawa N, Miyao T.
europepmc   +1 more source

Spin‐Crossover Materials [PDF]

, 2013
openaire   +1 more source

Spin Crossover by Encapsulation

Spin Crossover by Encapsulation
Encapsulation by synthetic hosts can transform the spin states of square planar Ni(II)(acen) and Co(II)(tap) complexes. Upon encapsulation, the red Ni(II) diamagnetic state was converted into a green paramagnetic state, whereas the Co(II) low spin (S = 1/2) state was changed into a coupled (S = 1/2 and S = 3/2) state. The host cages are noninnocent and
openaire