Results 161 to 170 of about 61,301 (268)

Q-Factor Optimization of Modes in Ordered and Disordered Photonic Systems Using Non-Hermitian Perturbation Theory. [PDF]

ACS Photonics, 2023
Granchi N, Intonti F, Florescu M, García PD, Gurioli M, Arregui G.   +5 more
europepmc   +1 more source

Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN

Advanced Functional Materials, EarlyView.
Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk, Danis I. Badrtdinov, Kenji Watanabe, Takashi Taniguchi, Cyrus E. Dreyer, Malte Rösner, Maciej Koperski   +6 more
wiley   +1 more source

Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties. [PDF]

J Chem Theory Comput
Tyrcha B, Gupta T, Patkowski K, Żuchowski PS.   +3 more
europepmc   +1 more source

Long‐Range Coordination Environment Modulates Single‐Atom Local States and Systemic Impact on CO2 Photoconversion

Advanced Functional Materials, EarlyView.
Terminal groups on Cu porphyrins modulate the electronic states of single‐atom Cu centers through a long‐range electronic effect, without altering the Cu coordination geometry. Meanwhile, a multi‐descriptor framework is established that incorporates porphyrin regulation, hybrid catalyst properties, and CO2 photoreduction capabilities.
Yi Zhang, Jintao Dong, Xiahe Chen, Xiyang Wang, Tiange Wei, Yue Zhu, Tai‐Sing Wu, Yun‐Fang Yang, Shao‐Yuan Leu, Keke Wang, Yuanbin She, Huaming Li, Jiexiang Xia, Molly Meng‐Jung Li   +13 more
wiley   +1 more source

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory. [PDF]

J Chem Theory Comput
Zhang B, Shah S, Pask JE, Chow E, Suryanarayana P.   +4 more
europepmc   +1 more source

An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy. [PDF]

J Phys Chem A, 2022
Yang Q, Bloino J.
europepmc   +1 more source

Unraveling the Electronic Structure of Silicon Vacancy Centers in 4H‐SiC

Advanced Functional Materials, EarlyView.
The electronic structure of the silicon vacancy in 4H‐SiC is probed via transient absorption spectroscopy, uncovering previously inaccessible excited states of the quartet and doublet spin channels, including the V2' transition. In combination with theoretical analysis, a comprehensive picture of the electronic structure is established.
Ali Tayefeh Younesi, Minh Tuan Luu, Christopher Linderälv, Vytautas Žalandauskas, Marianne Etzelmüller Bathen, Nguyen Tien Son, Takeshi Ohshima, Gergő Thiering, Lukas Razinkovas, Ronald Ulbricht   +9 more
wiley   +1 more source

Chiral perturbation theory

Scholarpedia, 2012
openaire   +1 more source

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations Using Multireference Perturbation Theory: Application to Aromatic Molecules. [PDF]

ACS Omega
Shirai S, Tseng SY, Iwakiri H, Horiba T, Hirai H, Koh S.   +5 more
europepmc   +1 more source

Computational Protocol to Evaluate Electron-Phonon Interactions Within Density Matrix Perturbation Theory. [PDF]

J Chem Theory Comput, 2022
Yang H, Govoni M, Kundu A, Galli G.
europepmc   +1 more source