Results 141 to 150 of about 61,301 (268)

Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic Molecules. [PDF]

J Chem Theory Comput
Kempfer EM, Sivalingam K, Neese F.
europepmc   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems. [PDF]

J Chem Theory Comput
Cieśliński D, Przybytek M, Chałasiński G, Hapka M.   +3 more
europepmc   +1 more source

One- and Two-Particle Correlation Functions in the Cluster Perturbation Theory for Cuprates. [PDF]

Materials (Basel), 2023
Kuz'min VI, Nikolaev SV, Korshunov MM, Ovchinnikov SG.   +3 more
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory (CD-SCS-MP2). [PDF]

J Chem Theory Comput
Paulau A, Soriano-Agueda L, Matito E.
europepmc   +1 more source

On the Chemical Potential of Many-Body Perturbation Theory in Extended Systems. [PDF]

J Chem Theory Comput, 2023
Hummel F.
europepmc   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians. [PDF]

J Chem Theory Comput
Bonfirraro L, Weser O, Song M, Li Manni G.   +3 more
europepmc   +1 more source

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals. [PDF]

J Chem Phys, 2023
Tran HK, Berkelbach TC.
europepmc   +1 more source