Results 81 to 90 of about 2,318,291 (294)

Modern quantum chemistry with [Open]Molcas.

Journal of Chemical Physics, 2020
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive
F. Aquilante, J. Autschbach, Alberto Baiardi, S. Battaglia, V. Borin, L. Chibotaru, I. Conti, L. De Vico, Mickaël G. Delcey, I. Fdez. Galván, N. Ferré, Leon Freitag, M. Garavelli, X. Gong, S. Knecht, E. D. Larsson, R. Lindh, M. Lundberg, P. Malmqvist, A. Nenov, J. Norell, M. Odelius, M. Olivucci, T. B. Pedersen, Laura Pedraza-González, Q. Phung, K. Pierloot, M. Reiher, I. Schapiro, J. Segarra‐Martí, F. Segatta, L. Seijo, Saumik Sen, D. Sergentu, C. Stein, L. Ungur, M. Vacher, A. Valentini, V. Veryazov   +38 more
semanticscholar   +1 more source

Ferrocene Derivatives Enable Ultrasensitive Perovskite Photodetectors with Enhanced Reverse Bias Stability

Advanced Functional Materials, EarlyView.
Novel ferrocene derivatives (e.g., FcPhc2) are used as an ultrathin layer hole‐blocking layer, reducing hole injection from the Ag contact. This results in an ultralow noise spectral density of 1.2 × 10−14 A Hz−1/2, and a high specific detectivity of 8.1 × 1012 Jones at −0.5 V.
Eunyoung Hong, William D. J. Tremlett, Lucy Hart, Beier Hu, Zhuoran Qiao, Patipan Sukpoonprom, Sarah Fearn, Edoardo Angela, Matilde Brunetta, Demosthenes C. Koutsogeorgis, Nikolaos Kalfagiannis, Davide Nodari, Martyn A. McLachlan, Piers R. F. Barnes, Artem A. Bakulin, Nicholas J. Long, Nicola Gasparini   +16 more
wiley   +1 more source

Demonstrating Bayesian quantum phase estimation with quantum error detection

Physical Review Research
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems.
Kentaro Yamamoto, Samuel Duffield, Yuta Kikuchi, David Muñoz Ramo   +3 more
doaj   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Advancing Electronic Application of Coordination Solids: Enhancing Electron Transport and Device Integration via Surface‐Mounted MOFs (SURMOFs)

Advanced Functional Materials, EarlyView.
The layer‐by‐layer (LbL) assembly of coordination solids, enabled by the surface‐mounted metal‐organic framework (SURMOF) platform, is on the cusp of generating the organic counterpart of the epitaxy of inorganics. The programmable and sequential SURMOF protocol, optimized by machine learning (ML), is suited for accessing high‐quality thin films of ...
Zhengtao Xu, Christof Wöll, Stefan Bräse   +2 more
wiley   +1 more source

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Physical Review Research, 2021
Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address open challenges
Yongxin Yao, Feng Zhang, Cai-Zhuang Wang, Kai-Ming Ho, Peter P. Orth   +4 more
doaj   +1 more source

The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

WIREs Computational Molecular Science, 2020
The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python‐based software infrastructure that powers ...
Daniel G. A. Smith, Doaa Altarawy, L. Burns, Matthew Welborn, Levi N. Naden, Logan T. Ward, Sam Ellis, Benjamin P. Pritchard, T. Crawford   +8 more
semanticscholar   +1 more source

Intramolecular Down‐ and Up‐Conversion in Dimeric Tetracene Complexes Centered via Platinum(II) and Palladium(II)

Advanced Functional Materials, EarlyView.
Metal‐tetracene dimeric complexes are synthesized through the pyridyl coordination to either Pt(II) or Pd(II). Photophysical properties are systematically compared as a function of the metal using steady‐state and time‐resolved spectroscopy. The Pt(II) dimer exhibits efficient intramolecular singlet fission and subsequent intramolecular up‐conversion ...
Yifan Bo, Yuxuan Hou, Melchor Matabuena, Rik R. Tykwinski, Dirk M. Guldi   +4 more
wiley   +1 more source

Students’ Understanding of Quantum Numbers: A Qualitative Study

SHS Web of Conferences, 2018
Quantum physics involves counterintuitive abstract concepts and complex mathematical procedures that are difficult to understand by physics and chemistry students at university level. This study employs case study- one of the methods of qualitative study-
Temel Senar, Özcan Özgür
doaj   +1 more source

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source