Яндекс.Метрика

Friday, July 21, 2023

Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry

View in Browser

AIP Publishing

Topic Alert

July 2023

Quantum Chemistry

MY SETTINGS >

Correlation-based passive localization: Linear system modeling and sparsity-aware optimization 

Ting Zhang,Dongyao Zhou,Lei Cheng,Wen Xu

J Acoust Soc Am 154, 295–306 (2023)

Read the article →

Properties of silicene nanoribbons when doped with two indium atoms in an external electric field 

Hoang Van Ngoc

AIP Conference Proceedings 2548, 020001 (2023)

Read the article →





Synthesis and characterization of zinc sulfide nanomaterials for removal methylene blue dye from aqueous solution 

Ameer Q. Abed,Aula M. Al Hindawi,Hasan F. Alesary

AIP Conference Proceedings 2830, 020001 (2023)

Read the article →

Photophysics in emerging photovoltaics 

Nicholas E. Jackson,Joseph M. Luther,Brett M. Savoie,Kaifeng Wu

J. Chem. Phys. 159, 020401 (2023)

Read the article →

Synthetic gauge fields and Landau levels in acoustic Moiré superlattices 

Guiju Duan,Shengjie Zheng,Jie Zhang,Zihan Jiang,Xianfeng Man,Dejie Yu,Baizhan Xia

Appl. Phys. Lett. 123, 021702 (2023)

Read the article →

Large ordered moment with strong easy-plane anisotropy and vortex-domain pattern in the kagome ferromagnet Fe3Sn   

Lilian Prodan,Donald M. Evans,Sinéad M. Griffin,Andreas Östlin,Markus Altthaler,Erik Lysne,Irina G. Filippova,Sergiu Shova,Liviu Chioncel,Vladimir Tsurkan,István Kézsmárki

Appl. Phys. Lett. 123, 021901 (2023)

Read the article →

Ion transport in thermally responsive pectin film 

Linghui Wang,Tae Hyun Kim,Vincenzo Costanza,Nicholas J. Higdon,Chiara Daraio

Appl. Phys. Lett. 123, 021903 (2023)

Read the article →

Two-dimensional carrier gas at a polar interface without surface band gap states: A first principles perspective   

Federico Brivio,Andrew M. Rappe,Leeor Kronik,Dan Ritter

Appl. Phys. Lett. 123, 022104 (2023)

Read the article →

Ab initio study of electric field effects on phonon vibrations in tetragonal ZrO2 

Hiroshi Masuda,Daiki Tamao,Hidehiro Yoshida

Appl. Phys. Lett. 123, 022202 (2023)

Read the article →

Magnetism-dependent martensitic phase transition in Ni2Mn-based all-d-metal Heusler compounds 

Guijiang Li,Lei Xu,Zhiwen Ding,Zhenhua Cao

Appl. Phys. Lett. 123, 022401 (2023)

Read the article →

Giant spin-splitting and tunable spin-momentum locked transport in room temperature collinear antiferromagnetic semimetallic CrO monolayer 

Xin Chen,Duo Wang,Linyang Li,Biplab Sanyal

Appl. Phys. Lett. 123, 022402 (2023)

Read the article →

Chirality reversal of magnetic solitons in chiral Cr1/3TaS2 

Myung-Geun Han,Joseph Garlow,Kai Du,Sang-Wook Cheong,Yimei Zhu

Appl. Phys. Lett. 123, 022405 (2023)

Read the article →

Spin Hall magnetoresistance across a paramagnetic Pt/NdGaO3 interface 

V. Eswara Phanindra,A. Das,J. J. L. van Rijn,S. Chen,B. J. van Wees,T. Banerjee

Appl. Phys. Lett. 123, 022410 (2023)

Read the article →

Atomic-scale tailoring of chemisorbed atomic oxygen on epitaxial graphene for graphene-based electronic devices 

Tae Soo Kim,Taemin Ahn,Tae-Hwan Kim,Hee Cheul Choi,Han Woong Yeom

Appl. Phys. Lett. 123, 023502 (2023)

Read the article →

XPS characterization of cobalt nitrate 

Sergio A. Rincón-Ortiz,Jorge H. Quintero-Orozco,Rogelio Ospina

Surface Science Spectra 30, 024003 (2023)

Read the article →

Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials 

Da-Jiang Liu,James W. Evans

J. Chem. Phys. 159, 024101 (2023)

Read the article →

Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules 

Denis G. Artiukhin,Ian H. Godtliebsen,Gunnar Schmitz,Ove Christiansen

J. Chem. Phys. 159, 024102 (2023)

Read the article →

Gaussian functions with odd power of r produced by the free complement theory 

Yusaku I. Kurokawa,Hiroshi Nakatsuji

J. Chem. Phys. 159, 024103 (2023)

Read the article →

Energy-based clustering: Fast and robust clustering of data with known likelihood functions   

Moritz Thürlemann,Sereina Riniker

J. Chem. Phys. 159, 024105 (2023)

Read the article →

Fixing the catastrophic breakdown of single reference coupled cluster theory for strongly correlated systems: Two paradigms toward the implicit inclusion of high-rank correlation with low-spin channels 

Anish Chakraborty,Rahul Maitra

J. Chem. Phys. 159, 024106 (2023)

Read the article →

Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors   

Andriy Zhugayevych,Kun-Han Lin,Denis Andrienko

J. Chem. Phys. 159, 024107 (2023)

Read the article →

Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory 

Qiming Sun

J. Chem. Phys. 159, 024108 (2023)

Read the article →

The three kingdoms—Photoinduced electron transfer cascades controlled by electronic couplings 

Guangjun Yang,Georgina E. Shillito,Clara Zens,Benjamin Dietzek-Ivanšić,Stephan Kupfer

J. Chem. Phys. 159, 024109 (2023)

Read the article →

Quasi-classical simulations of resonance Raman spectra based on path integral linearization 

Hugo Bessone,Rodolphe Vuilleumier,Riccardo Spezia

J. Chem. Phys. 159, 024112 (2023)

Read the article →

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures 

Anirban Chandra,Troy Loeffler,Henry Chan,Xiaoyu Wang,G. B. Stephenson,Michael J. Servis,Subramanian K. R. S. Sankaranarayanan

J. Chem. Phys. 159, 024114 (2023)

Read the article →





Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study 

Jiří Zdráhala,Petr Bouř

J. Chem. Phys. 159, 024115 (2023)

Read the article →

Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations 

J. Villalobos-Castro,Iryna Knysh,Denis Jacquemin,Ivan Duchemin,Xavier Blase

J. Chem. Phys. 159, 024116 (2023)

Read the article →

Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein 

Pan Zhang,Weitao Yang

J. Chem. Phys. 159, 024118 (2023)

Read the article →

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes   

Vyshnavi Vennelakanti,Michael G. Taylor,Aditya Nandy,Chenru Duan,Heather J. Kulik

J. Chem. Phys. 159, 024120 (2023)

Read the article →

Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states   

Jacob Pedersen,Piero Decleva,Sonia Coriani,Bruno Nunes Cabral Tenorio

J. Chem. Phys. 159, 024121 (2023)

Read the article →

Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states   

Zineb Belkacemi,Marc Bianciotto,Hervé Minoux,Tony Lelièvre,Gabriel Stoltz,Paraskevi Gkeka

J. Chem. Phys. 159, 024122 (2023)

Read the article →

Generating candidates in global optimization algorithms using complementary energy landscapes 

Andreas Møller Slavensky,Mads-Peter V. Christiansen,Bjørk Hammer

J. Chem. Phys. 159, 024123 (2023)

Read the article →

PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations 

Kaisheng Song,Silvan Käser,Kai Töpfer,Luis Itza Vazquez-Salazar,Markus Meuwly

J. Chem. Phys. 159, 024125 (2023)

Read the article →

Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach   

Matthias Blaschke,Fabian Pauly

J. Chem. Phys. 159, 024126 (2023)

Read the article →

Application of machine-learning algorithms to predict the transport properties of Mie fluids 

Justinas Šlepavičius,Alessandro Patti,James L. McDonagh,Carlos Avendaño

J. Chem. Phys. 159, 024127 (2023)

Read the article →

Counterdiabatic driving for long-lived singlet state preparation 

Abhinav Suresh,Vishal Varma,Priya Batra,T. S. Mahesh

J. Chem. Phys. 159, 024202 (2023)

Read the article →

Bond dissociation energies for clusters determined through threshold photodissociation in a cryogenic ion trap 

Samuel J. P. Marlton,Chang Liu,Patrick Watkins,Jack T. Buntine,Evan J. Bieske

J. Chem. Phys. 159, 024302 (2023)

Read the article →

Dispersive response of polar optical phonon modes on the dielectric and size effects in a nitride nanostructure 

Li Zhang,Qi Wang,Guang-Hui Wang

Journal of Applied Physics 134, 024302 (2023)

Read the article →

Electrically triggered spin reversal and precise control of spin polarization for electron transport at the single-molecule level 

Hong-Li Zeng,Hong-Ru Zhao,Yan-Dong Guo,Xue Zhao,Yu-Hao Wang,Li-Yan Lin,Ao Ma,Xiao-Hong Yan

Journal of Applied Physics 134, 024303 (2023)

Read the article →

Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings 

Tahereh Izadkhast,Mojtaba Alipour

J. Chem. Phys. 159, 024304 (2023)

Read the article →

Effect of the spin–orbit interaction in nanotubes 

C. A. Büsser

Journal of Applied Physics 134, 024304 (2023)

Read the article →

The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation 

Mitchell E. Lahm,Marcus A. Bartlett,Tao Liang,Liang Pu,Wesley D. Allen,Henry F. Schaefer

J. Chem. Phys. 159, 024305 (2023)

Read the article →

Photodissociation dynamics of SO2 between 193 and 201 nm 

Zijie Luo,Zhaoxue Zhang,Shuaikang Yang,Yarui Zhao,Zhenxing Li,Zhigang He,Yao Chang,Li Che,Kaijun Yuan,Xueming Yang

J. Chem. Phys. 159, 024307 (2023)

Read the article →

Charge transfer transitions of the –N2 complexes 

Katherine J. Catani,Nastasia I. Bartlett,Michael S. Scholz,Giel Muller,Peter R. Taylor,Evan J. Bieske

J. Chem. Phys. 159, 024308 (2023)

Read the article →

Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach 

Tárcius N. Ramos,Leandro R. Franco,Daniel L. Silva,Sylvio Canuto

J. Chem. Phys. 159, 024309 (2023)

Read the article →

Nucleation of helium in pure liquid lithium 

Edgar Álvarez-Galera,Jordi Martí,Ferran Mazzanti,Lluís Batet

J. Chem. Phys. 159, 024501 (2023)

Read the article →

Equilibrium molecular dynamics evaluation of the solid–liquid friction coefficient: Role of timescales   

Haruki Oga,Takeshi Omori,Laurent Joly,Yasutaka Yamaguchi

J. Chem. Phys. 159, 024701 (2023)

Read the article →

Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics 

Longfei Guo,Tao Jin,Shuang Shan,Quan Tang,Zhen Li,Chongyang Wang,Junpeng Wang,Bowei Pan,Qiao Wang,Fuyi Chen

J. Chem. Phys. 159, 024702 (2023)

Read the article →

Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes 

Yaling Ke,Jan Dvořák,Martin Čížek,Raffaele Borrelli,Michael Thoss

J. Chem. Phys. 159, 024703 (2023)

Read the article →

Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics 

Zhutian Ding,Annabella Selloni

J. Chem. Phys. 159, 024706 (2023)

Read the article →





More Articles Related to this Topic→
AIP Publishing



Follow us on social media


Copyright © 2023 AIP Publishing. All rights reserved.
1305 Walt Whitman Rd., Melville, NY 11747

This email has been sent to znamenski.someunknown@blogger.com
You are receiving this because you opted in to receive free content alerts from Scitation.
Please do not reply to this email, this email address is not monitored.

To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org.

To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.

No comments:

Post a Comment