Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2023 Quantum Chemistry MY SETTINGS > Concepts in Monte Carlo sampling  Gabriele Tartero,Werner Krauth Am. J. Phys. 92, 65–77 (2024) Read the article → Experimental analysis of particle damping performance in gearbox vibration using data analytical tool: Tableau  Amar C. Pawar,Kuldip Rade,Kaveri Katake,Dadaso Mohite,Vaibhav Suryawanshi AIP Conf. Proc. 2943, 020020 (2023) Read the article → Spin–orbital coupling in all-inorganic metal-halide perovskites: The hidden force that matters  Pradeep Raja Anandan,Muhammad Nadeem,Chun-Ho Lin,Simrjit Singh,Xinwei Guan,Jiyun Kim,Shamim Shahrokhi,Md Zahidur Rahaman,Xun Geng,Jing-Kai Huang,Hien Nguyen,Hanlin Hu,Pankaj Sharma,Jan Seidel,Xiaolin Wang,Tom Wu Appl. Phys. Rev. 10, 041312 (2023) Read the article → Data-driven insights into the fluorescence of asphaltene aggregates using extended Frenkel exciton model  Fangning Ren,Fang Liu Chem. Phys. Rev. 4, 041401 (2023) Read the article → In silico study of the organosulfur compounds of garlic (Allium sativum L.) as antihypertensive  Elga Renjana,Eris Septiana AIP Conf. Proc. 2972, 050001 (2023) Read the article → In silico character and molecular docking study derivat zerumbone for breast cancer therapy  Winni Nur Auli,Riri Fauziyya,Nisa Yulianti Suprahman,Kalista Alsadila,Lanita Agustin,Safia Fazila,Sarmoko AIP Conf. Proc. 2972, 050012 (2023) Read the article → Phytochemicals in ethyl acetate fraction of Selaginella doederleinii Hieron extract as anti-breast cancer agents: Bioinformatics approach  H. N. Pinanti,Y. I. Christina,N. Widodo,M. Rifa'i,M. S. Djati AIP Conf. Proc. 2913, 060001 (2023) Read the article → Analysis of anti-diabetic property of Aloe vera (L.) Burm.f. by in silico molecular docking  Elok Rifqi Firdiana,Elga Renjana,Melisnawati H. Angio,Linda Wige Ningrum AIP Conf. Proc. 2972, 060004 (2023) Read the article → Mechanism detoxification of chrom (VI) to chrom (III) by chromate reductase in Pseudomonas putida from of tannery waste through molecular docking studies  S. Khotimaha AIP Conf. Proc. 2913, 060005 (2023) Read the article → Bioinformatic and molecular docking studies of Zerumbone targets in breast cancer cells  Nisa Yulianti Suprahman,Riri Fauziyya,Winni Nur Auli,Sarmoko,Arif Ashari,Miralda Zahra,Esteria Christina Pane,Sukrasno AIP Conf. Proc. 2972, 060012 (2023) Read the article → Anti-breast cancer potential analysis of phytochemicals in Selaginella doederleinii Hieron ethanolic extract through in silico study  Honesty Nurizza Pinanti,Yuyun Ika Christina,Nashi Widodo,Muhaimin Rifa'i,Muhammad Sasmito Djati AIP Conf. Proc. 2913, 060014 (2023) Read the article → Bioinformatic study of the active compound of morin in mulberry (Morus alba) as breast anticancer  Afif Hariawan Pratama,Muhammad Salman Fareza,Nur Amalia Choironi,Sarmoko AIP Conf. Proc. 2972, 080009 (2023) Read the article → Formation of helical spin alignment in the AFM/FM/AFM trilayers by spin–orbit torque controlled exchange bias    Won-Chang Choi,Seongsoo Yoon,Hyun-Joong Kim,Jae-Hyun Ha,Kwon-Jin Park,Eunchong Baek,Dong-Ryul Kim,Yooleemi Shin,Chun-Yeol You,Ji-Wan Kim,Jung-Il Hong APL Mater. 11, 121115 (2023) Read the article → On renormalization and the local gap method for proving frustration-free local spin chains are gapped    Ari Mizel,Van Molino J. Math. Phys. 64, 121902 (2023) Read the article → Dual-layer active equalization control for series-connected batteries based on hybrid Cuk-flyback topology    Hao Qiang,Zhengwen Mo,Junhao Xie AIP Advances 13, 125021 (2023) Read the article → Theoretical modeling of key parameters of wet film in roll coating process of coating panel    Yafei Xie,Tong Zhao,Kai Liu AIP Advances 13, 125224 (2023) Read the article → Impact of hair-derived carbon substitution on structural and superconducting properties of MgB2    Mahboobeh Shahbazi,Amandeep Singh Pannu,Jose Alarco,Prashant Sonar,Ian Mackinnon AIP Advances 13, 125318 (2023) Read the article → Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory    B. Hribar-Lee AIP Advances 13, 125320 (2023) Read the article → Doubling down on density-functional theory  Axel D. Becke J. Chem. Phys. 159, 241101 (2023) Read the article → Magnetization dynamics and spin-glass-like origins of exchange-bias in Fe–B–Nb thin films  Ansar Masood,L. Belova,V. Ström J. Appl. Phys. 134, 243903 (2023) Read the article → Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning  Shashikant Kumar,Xin Jing,John E. Pask,Andrew J. Medford,Phanish Suryanarayana J. Chem. Phys. 159, 244106 (2023) Read the article → Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations  Yanzhao Lu,Zhifan Wang,Fan Wang J. Chem. Phys. 159, 244107 (2023) Read the article → Performance of point charge embedding schemes for excited states in molecular organic crystals    Amir Sidat,Michael Ingham,Miguel Rivera,Alston J. Misquitta,Rachel Crespo-Otero J. Chem. Phys. 159, 244108 (2023) Read the article → Avoiding spin contamination and spatial symmetry breaking by exact-exchange-only optimized-effective-potential methods within the symmetrized Kohn–Sham framework  Egor Trushin,Andreas Görling J. Chem. Phys. 159, 244109 (2023) Read the article → Heterogeneous nucleation in the random field Ising model    Liheng Yao (姚立衡),姚立衡,Robert L. Jack J. Chem. Phys. 159, 244110 (2023) Read the article → Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas  Lucian A. Constantin,Subrata Jana,Szymon Śmiga,Fabio Della Sala J. Chem. Phys. 159, 244111 (2023) Read the article → Evolution of spin coherence of radical pairs due to spin-selective recombination: Comparison of three models  Victor A. Bagryansky,Artem O. Chetverikov,Vsevolod I. Borovkov,Yuri N. Molin J. Chem. Phys. 159, 244112 (2023) Read the article → Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method  Chaoqun Zhang,Xuechen Zheng,Junzi Liu,Ayush Asthana,Lan Cheng J. Chem. Phys. 159, 244113 (2023) Read the article → Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations  Zachary R. Wiethorn,Kye E. Hunter,Tim J. Zuehlsdorff,Andrés Montoya-Castillo J. Chem. Phys. 159, 244114 (2023) Read the article → On committor functions in milestoning  Xiaojun Ji,Ru Wang,Hao Wang,Wenjian Liu J. Chem. Phys. 159, 244115 (2023) Read the article → Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?  Mantu Kumar Sah,Soumya Mukherjee,Swagato Saha,Koushik Naskar,Satrajit Adhikari J. Chem. Phys. 159, 244116 (2023) Read the article → NICE-FF: A non-empirical, intermolecular, consistent, and extensible force field for nucleic acids and beyond  Gözde İniş Demir,Adem Tekin J. Chem. Phys. 159, 244117 (2023) Read the article → Origin of the success of mGGAs for bandgaps    Péter Kovács,Peter Blaha,Georg K. H. Madsen J. Chem. Phys. 159, 244118 (2023) Read the article → Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model  Nicole Weike,Alexandra Viel,Wolfgang Eisfeld J. Chem. Phys. 159, 244119 (2023) Read the article → A new six-dimensional ab initio potential energy surface and rovibrational spectra for the N2–CO2 complex  Yang Peng,Xuedan Jiang,Li Liu,Guangliang Liu,Hua Zhu J. Chem. Phys. 159, 244304 (2023) Read the article → Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in "simple" DFT-based approaches to multideterminantal problems  Abraham Ponra,Carolyne Bakasa,Anne Justine Etindele,Mark E. Casida J. Chem. Phys. 159, 244306 (2023) Read the article → The identification of high-pressure phase transition sequence in selected tungstates and molybdates  Li Wang,Jia Wang,Chao Fang,Yuancun Qiao,Yuwei Li J. Chem. Phys. 159, 244307 (2023) Read the article → Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations  Tribeni Roy,Saurav Goel,Luciano T. Costa,Maria-Magdalena Titirici,Gregory J. Offer,Monica Marinescu,Huizhi Wang J. Chem. Phys. 159, 244308 (2023) Read the article → Underlying mechanisms of gold nanoalloys stabilization  Lucas B. Pena,Lucas R. Da Silva,Juarez L. F. Da Silva,Breno R. L. Galvão J. Chem. Phys. 159, 244310 (2023) Read the article → Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings  Zahra Ostadsharif Memar,Majid Moosavi J. Chem. Phys. 159, 244504 (2023) Read the article → Methane hydrate phase equilibrium considering dissolved methane concentrations and interfacial geometries from molecular simulations  Kehan Li,Bingbing Chen,Mingjun Yang,Yongchen Song,Amadeu K. Sum J. Chem. Phys. 159, 244505 (2023) Read the article → Direct measurement of the structural change associated with amorphous solidification using static scattering of coherent radiation  Charlotte F. Petersen,Peter Harrowell J. Chem. Phys. 159, 244506 (2023) Read the article → Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide  P. S. Krstic,S. Dwivedi,E. T. Ostrowski,S. Abe,A. Maan,A. C. T. van Duin,B. E. Koel J. Chem. Phys. 159, 244703 (2023) Read the article → Brownian motion of soft particles near a fluctuating lipid bilayer  S. Sheikh,B. Lonetti,I. Touche,A. Mohammadi,Z. Li,M. Abbas J. Chem. Phys. 159, 244903 (2023) Read the article → Ion correlation-driven like-charge attraction in multivalent salt solutions  Nikhil R. Agrawal,Ravtej Kaur,Carlo Carraro,Rui Wang J. Chem. Phys. 159, 244905 (2023) Read the article → Bloch oscillations probed quantum phases in HgTe quantum wells  Abdullah Yar J. Appl. Phys. 134, 245103 (2023) Read the article → Skyrmion qubits: Challenges for future quantum computing applications  Christina Psaroudaki,Elias Peraticos,Christos Panagopoulos Appl. Phys. Lett. 123, 260501 (2023) Read the article → Probabilistic Markov chain modeling of photonic crystal surface emitting lasers    Jingzhao Liu,Yunyun Gao,Pavlo Ivanov,Paul Harvey,Richard Hogg Appl. Phys. Lett. 123, 261107 (2023) Read the article → Strain effects on Auger–Meitner recombination in silicon  Kyle Bushick,Emmanouil Kioupakis Appl. Phys. Lett. 123, 262105 (2023) Read the article → Magneto-electric coupling beyond van der Waals interaction in two-dimensional multiferroic heterostructures  Chao Jin,Chang Liu,Fengzhu Ren,Bing Wang,Minglei Jia,Qinfen Gu Appl. Phys. Lett. 123, 262902 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 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 AIP Publishing. 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@aip.org. 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