Results 171 to 180 of about 2,867,791 (321)

SpinAdaptedSecondQuantization.jl 1.0─A Simple and Pedagogical Approach to Symbolic Quantum Chemistry. [PDF]

J Phys Chem A
Lexander MT, Haugland TS, Rossi F, Koch H.   +3 more
europepmc   +1 more source

Intrabandgap States Engineering in Functionalized Nanodiamond to Generate Solvated Electrons for Photocatalysis Under Solar Illumination

Advanced Functional Materials, EarlyView.
The negative electron affinity of diamond allows to emit highly reductive electrons. By introducing intra‐bandgap states and an optimized electron transfer mechanism by surface functionalization with Ru(bpy)3, the formation of solvated electrons is achieved upon solar irradiation.
Benjamin Kiendl, Arsène Chemin, Adam H. Day, Rocio B. Rodriguez, Sneha Choudhury, Franziska Buchner, Kaan Atak, Christoph Merschjann, Emina Hadzifejzovic, Tim D. W. Claridge, Karin Larsson, Amélie Venerosy, Mailis M. Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas J. S. Schubert, Hugues A. Girard, Jean‐Charles Arnault, John S. Foord, Tristan Petit, Anke Krueger   +20 more
wiley   +1 more source

Quantum chemistry - from the first steps to linear-scaling electronic structure methods. [PDF]

Pure Appl Chem
Graf D, Drontschenko V, Stan-Bernhardt A, Ochsenfeld C.   +3 more
europepmc   +1 more source

Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights

Advanced Functional Materials, EarlyView.
The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo, Nadine von Coelln, Benedikt Zerulla, Marjan Krstić, Christian Huck, Thomas G. Mayerhöfer, Christoph Krafft, Petra Tegeder, Carsten Rockstuhl, Christof Wöll   +9 more
wiley   +1 more source

Modern Quantum Chemistry Methodology for Predicting ³¹P Nuclear Magnetic Resonance Chemical Shifts. [PDF]

Int J Mol Sci
Rusakova IL, Rusakov YY.
europepmc   +1 more source

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +1 more source

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces. [PDF]

Nat Commun
King DS, Jangid B, Hermes MR, Gagliardi L.   +3 more
europepmc   +1 more source

Silver Ion‐Mediated [hk1]‐Oriented Sb2Se3 Crystal Growth for Efficient Photoelectrochemical Hydrogen Evolution

Advanced Functional Materials, EarlyView.
Ag+‐mediated hydrothermal crystal engineering promotes preferential [hk1]‐oriented growth of Sb2Se3 via an ultrathin MoOx interlayer, improving crystallinity and suppressing non‐radiative recombination. The optimized Ag+ treatment photocathode delivers 24.7 mA cm−2 at 0 VRHE and improved stability, revealing an ion‐modulated route to high‐performance ...
Ziying Zhang, Zhenbin Wang, Mirjana Dimitrievska, Miloš Baljozović, Yongping Gan, Pardis Adams, Sanghyun Bae, Thomas Moehl, Wenzhe Niu, Xiang jiu Guan, S. David Tilley   +10 more
wiley   +1 more source

Quantum Information Theory on Sparse Wave Functions and Applications for Quantum Chemistry. [PDF]

J Phys Chem A
Materia D, Ratini L, Guidoni L.
europepmc   +1 more source

Infrared Nanocrystals for Space Application: Hardness to Irradiations

Advanced Functional Materials, EarlyView.
This article investigates infrared HgTe nanocrystals under X‐ray and ion irradiation, revealing remarkable radiation hardness. It uncovers distinct degradation mechanisms and shows that the nanomaterial outperforms integrated electronics. The results position colloidal nanocrystals as promising candidates for resilient space and harsh‐environment ...
Alexandre Neyret, Dario Mastrippolito, Bingbing Xia, Adrien Khalili, Maxime Lebreton, Giorgia Strobbia, Albin Colle, Marco Paye, Mariarosa Cavallo, Erwan Bossavit, Claire Abadie, Yoann Prado, Debora Pierucci, Victor Parahyba, Francois Coursaget, David Darson, Emrick Briand, Ian Vickridge, Stephane Demiguel, Sebastien Massenot, Jean‐Marc Belloir, Vincent Goiffon, Emmanuel Lhuillier   +22 more
wiley   +1 more source