Results 81 to 90 of about 15,459,849 (275)

Monte Carlo methods in AB initio quantum chemistry: quantum Monte Carlo for molecules

, 1994
This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate ...
Reynolds, PJ, Lester, William A, Hammond, BL   +2 more
core  

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Retentive neural quantum states: efficient ansätze for ab initio quantum chemistry

Machine Learning: Science and Technology
Neural-network quantum states (NQS) has emerged as a powerful application of quantum-inspired deep learning for variational Monte Carlo methods, offering a competitive alternative to existing techniques for identifying ground states of quantum problems ...
Oliver Knitter, Dan Zhao, James Stokes, Martin Ganahl, Stefan Leichenauer, Shravan Veerapaneni   +5 more
doaj   +1 more source

Anisotropic Memristive Switching in NbOCl2 Enabled by Directional Oxygen Ion Migration

Advanced Science, EarlyView.
This study investigates strongly orientation‐dependent memristive switching in anisotropic NbOCl2, observed exclusively along the in‐plane c‐axis. The switching originates from direction‐selective oxygen‐ion migration and vacancy propagation that modulate the Pd/NbOCl2 Schottky barrier, enabling short‐term plasticity.
Caokun Wang, Yun Ji, Sanchali Mitra, Yufei Shi, Haofei Zheng, Yee Sin Ang, Kah‐Wee Ang   +6 more
wiley   +1 more source

Interactions and collisions of cold molecules: lithium + lithium dimer [PDF]

, 2004
There is at present great interest in the properties of ultracold molecules. Molecules are created in traps in excited rovibrational states and any vibrational relaxation results in the trap loss.
Cvitaš, Marko Tomislav
core  

The ab-initio density matrix renormalization group in practice [PDF]

, 2015
© 2015 AIP Publishing LLC.The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry.
Nakatani, Naoki, Yang, Jun, Hu, Weifeng, Naoki Nakatani, Sandeep Sharma, Jun Yang, Olivares-Amaya, Roberto, Garnet Kin-Lic Chan, Weifeng Hu, Sharma, Sandeep, Roberto Olivares-Amaya, Chan, Garnet Kin Lic   +11 more
core   +1 more source

The Natural Product Corramycin Acts as a DNA Gyrase Poison and Overcomes Fluoroquinolone Resistance in Mycobacterium tuberculosis

Advanced Science, EarlyView.
Corramycin, a myxobacterial natural product antibiotic, exhibits potent bactericidal activity against multidrug‐resistant Mycobacterium tuberculosis. The compound hijacks bacterial transporters such as BacA and OppABCD to enter the cell and inhibits DNA synthesis through a previously unrecognized mode of DNA gyrase poisoning, locking the enzyme in an ...
Franziska Fries, Jennifer Herrmann, Michael Dal Molin, Yaëlle Wormser, Timo Risch, Yunsheng Gao, Gareth Prosser, Francesca Gubellini, Ariel Mechaly, Joshua B. Wallach, Anthony Castro, Arka Banerjee, Sari Rasheed, Alexander Horn, Mathias Müsken, Michael Kurz, Lindsay Sonnenkalb, Viola Dreyer, Stefan Niemann, Sönke Andres, Dirk Schnappinger, Uli Kazmaier, Norbert Reiling, Rolf Müller, Jan Rybniker, Stéphanie Petrella   +25 more
wiley   +1 more source

Photoelectric Imaging of the Optically Inactive Charge State of Silicon‐Vacancy Defects in Diamond

Advanced Science, EarlyView.
Although the doubly negative charge state of the SiV center in diamond is predicted to ionize only in the ultraviolet and is therefore considered optically inaccessible, we demonstrate visible‐range photoelectric imaging enabled by a previously unrecognized regime of laser‐assisted tunneling. ABSTRACT The investigation of optically active point defects
Ilia Chuprina, Gergő Thiering, Emilie Bourgeois, Anna Ermakova, Dmitry Budker, Adam Gali, Milos Nesladek, Petr Siyushev, Fedor Jelezko   +8 more
wiley   +1 more source

Atomistic simulations of reactive processes from gas to condensed phase [PDF]

, 2014
In this thesis, we use advance computational methods to explore molecular reaction dynamics in gas and condensed phase. The molecular reactions that we describe in here have been studied for the last 25 years, using computational methods, from ...
Yosa, Juvenal
core   +1 more source

Phase‐Dependent Oxygen Defect Energetics in Epitaxial NbN/AlN/NbN Films

Advanced Science, EarlyView.
Phase dependent oxygen defect energetics in epitaxial δ‐NbN/AlN/δ‐NbN and β‐Nb2N/AlN/β‐Nb2N trilayers. Atomic‐scale analysis and first‐principles calculations reveal distinct oxygen incorporation pathways across NbN polymorphs. Layer resolved defect formation energies show that O is energetically more favorable within δ‐NbN electrodes, whereas in β ...
Prachi Garg, Kedarsh Kaushik, Danqing Wang, Naomi Pieczulewski, Anand Ithepalli, John Wright, Debdeep Jena, David A. Muller, Hong X. Tang, Cyrus Dreyer, Baishakhi Mazumder   +10 more
wiley   +1 more source