Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2024 Quantum Chemistry MY SETTINGS > Rational engineering of semiconductor-based photoanodes for photoelectrochemical cathodic protection  Xiangyan Chen,Shaopeng Wang,Shaohua Shen Chem. Phys. Rev. 5, 011302 (2024) Read the article → Studies of interfacial wave properties during displacement with pure viscoelastic fluids in microchannels    Seng Hoe Hue,Loïc Chagot,Panagiota Angeli Physics of Fluids 36, 013109 (2024) Read the article → Rheological properties of water-based amino acid ionic liquids  Yang Feng,Ahmad Jabbarzadeh Physics of Fluids 36, 013112 (2024) Read the article → Learning Koopman eigenfunctions of stochastic diffusions with optimal importance sampling and ISOKANN    A. Sikorski,E. Ribera Borrell,M. Weber J. Math. Phys. 65, 013502 (2024) Read the article → Optimization of effective electron mass in strained silicon nanosheets    H. Horii,A. Ueda,Y. Hayashi AIP Advances 14, 015013 (2024) Read the article → Spectrum of dislocation mobility resonances in NaCl crystals under ultralow magnetic fields in EPR scheme    M. V. Koldaeva,V. I. Alshits AIP Advances 14, 015015 (2024) Read the article → Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter    Tao Chen,Qianrui Liu,Yu Liu,Liang Sun,Mohan Chen Matter Radiat. Extremes 9, 015604 (2024) Read the article → Learning thermodynamically constrained equations of state with uncertainty    Himanshu Sharma,Jim A. Gaffney,Dimitrios Tsapetis,Michael D. Shields APL Mach. Learn. 2, 016102 (2024) Read the article → Learning the stable and metastable phase diagram to accelerate the discovery of metastable phases of boron    Karthik Balasubramanian,Suvo Banik,Sukriti Manna,Srilok Srinivasan,Subramanian K. R. S. Sankaranarayanan APL Mach. Learn. 2, 016103 (2024) Read the article → A deep learning approach for gas sensor data regression: Incorporating surface state model and GRU-based model    Yi Zhuang,Du Yin,Lang Wu,Gaoqiang Niu,Fei Wang APL Mach. Learn. 2, 016104 (2024) Read the article → Diffusion in a complex mixture with random pairwise interparticle interactions  Shuvalaxmi Das,Saumya Suvarna,Madhu Priya AIP Conf. Proc. 2995, 020011 (2024) Read the article → Synthesis and optical property of mesoporous zinc oxide nanoparticles  Sweta,Shilpi Banerjee AIP Conf. Proc. 2995, 020029 (2024) Read the article → Absorption spectroscopy and time-resolved photoluminescence in wedge-shaped nanowalls of GaN  Amandeep Kaur,Subhabrata Dhar AIP Conf. Proc. 2995, 020030 (2024) Read the article → First principle study of structural and electronic properties of copper Thiocyanate (CuSCN) monolayers  Ajay Kumar,Ananya Chandel,Anchal Kumar Sharma,Chandrika Negi,Abhishek Chandel,Anjna Devi,Arun Kumar AIP Conf. Proc. 2995, 020051 (2024) Read the article → Structural, DFT and nonlinear optical studies of hemihydrate thiadiazole derivative  S. Ananda,V. Keerthikumara,H. Kumar Keshav,V. Chethan,S. Pooja,K. Rudresh,Rajendra Kumar,M. Mahendra AIP Conf. Proc. 2995, 020061 (2024) Read the article → Estimation of linear optical parameters in Ge25S75-xSbx (x = 0, 10) chalcogenides for recent optical applications  Anjani Kumar,S. Shukla,S. Kumar,Rajeev Gupta AIP Conf. Proc. 2995, 020064 (2024) Read the article → First-principles investigation of the solid-solid interface energy of bcc Ti/hcp Ti  Ankosh D. Deshmukh,Arjun R. Varma,M. P. Gururajan,Vaishali Shah AIP Conf. Proc. 2995, 020080 (2024) Read the article → Ab-initio simulations of Ni and Ni0.5Cu0.5 generalized stacking fault energies  Abhishek Kumbhar,Ankosh D. Deshmukh,R. Arjun Varma,M. P. Gururajan,Vaishali Shah AIP Conf. Proc. 2995, 020093 (2024) Read the article → First principle investigation of pressure dependent structural and electronic properties of Ba0.5Sn0.5TiO3  Bhakti Kshirsagar,Vaishali Shah,Bhalchandra Pujari,S. Premkumar AIP Conf. Proc. 2995, 020095 (2024) Read the article → Depth-resolved electronic structure study of CeCuSb2  Sawani Datta,Ram Prakash Pandeya,Ankita Singh,Abhishek Singh,A. Thamizhavel,Kalobaran Maiti AIP Conf. Proc. 2995, 020096 (2024) Read the article → Computational and experimental studies of nonlinear optical properties of acetohydrazide derivative  S. Ananda,V. Keerthikumara,N. R. Bhavya,H. N. Harshitha,S. Pooja,K. Rudresh,Rajendrakumar,M. Mahendra AIP Conf. Proc. 2995, 020098 (2024) Read the article → Spin-orbit coupling effects in non-magnetic rare-earth (RE=Pr,Yb) tetra borides  Ismail Sk,Nandan Pakhira AIP Conf. Proc. 2995, 020099 (2024) Read the article → Ab-initio investigation on the low bandgap semiconductor-Sodium rhenium nitride possessing weak exciton  A. Vijay,M. Hariharan,R. D. Eithiraj AIP Conf. Proc. 2995, 020100 (2024) Read the article → First principles study on strain induced structural and electronic properties of all inorganic lead-free ASnBr3 (A = Cs, Rb and K) perovskites  Dibyajyoti Saikia,Satyajit Sahu AIP Conf. Proc. 2995, 020102 (2024) Read the article → Physical properties and electronic structure of Ir based ordered double perovskites La2MIrO6 (M = Mg, Zn)  B. H. Reddy,Asif Ali,Ravi Shankar Singh AIP Conf. Proc. 2995, 020103 (2024) Read the article → Structural, electronic and thermal properties of NbSe2 monolayer: First principle study  Ashutosh,Anjna Devi,Arun Kumar,Amarjeet Singh,Rajendra Adhikari AIP Conf. Proc. 2995, 020104 (2024) Read the article → Thermoelectric properties of K2SnBr6: A DFT insight  Debidatta Behera,Ramesh Sharma,Sanat Kumar Mukherjee AIP Conf. Proc. 2995, 020122 (2024) Read the article → Extremely large magnetoresistance (XMR) in Ni-doped WTe2  Abhishek Singh,Souvik Sasmal,Kartik K. Iyer,A. Thamizhavel,Kalobaran Maiti AIP Conf. Proc. 2995, 020125 (2024) Read the article → Weak exciton in alkali metal-based nitridorhenate: A DFT study  M. Hariharan,A. Vijay,R. D. Eithiraj AIP Conf. Proc. 2995, 020127 (2024) Read the article → Electronic structure and transport property of bilayer MoSe2 with AA and AB stacking  Sayantika Chowdhury,Divya Somvanshi AIP Conf. Proc. 2995, 020134 (2024) Read the article → Halfmetallic ferromagnetism of Ti2FeP Heusler alloy: A first principles study  Aparna Dixit,Jisha Annie Abraham,Ramesh Sharma,Abhishek Kumar Mishra AIP Conf. Proc. 2995, 020148 (2024) Read the article → Lifshitz transition and superconducting critical temperature in Fe-based compounds  Amit Pokhriyal,Abyay Ghosh,Smritijit Sen,Haranath Ghosh AIP Conf. Proc. 2995, 020158 (2024) Read the article → Spin-orbit coupling induced electronic, optical and electronic transport properties of Janus BiTei monolayer  Poonam Chauhan,Ashok Kumar AIP Conf. Proc. 2995, 020199 (2024) Read the article → Stacking impact on the optical properties of PdSe2 layers  Priyanka,Ramesh Kumar,Fakir Chand AIP Conf. Proc. 2995, 020200 (2024) Read the article → Structural, electronic and optical properties of janus material MInS2 (M=B, Al, In)  S. J. Khengar,P. R. Parmar,P. B. Thakor AIP Conf. Proc. 2995, 020205 (2024) Read the article → Impact of biaxial strain on optoelectronic properties of Janus monolayer PtSeTe  P. R. Parmar,S. J. Khengar,P. B. Thakor AIP Conf. Proc. 2995, 020207 (2024) Read the article → Transformation of GaAs nanoclusters from nanoflakes: A first principle study  Tanu Sharma,Mamta Kumari,Neha Thakur,Shivani,Ambika Thakur,Aisha,Surjeet Kumar Chandel,Arun Kumar AIP Conf. Proc. 2995, 020210 (2024) Read the article → First-principles investigation of A-X [A: Mg, Ca, Sr, Ba; X: La, Nd, Sm] compounds: Their crystal structures prediction, electronic and mechanical properties  S. Rameshkumar,G. Jaiganesh,V. Jayalakshmi AIP Conf. Proc. 2995, 020212 (2024) Read the article → Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension  Sergei Manzhos,Manabu Ihara J. Chem. Phys. 160, 021101 (2024) Read the article → Analytical energy formalism and kinetic effects of grain boundaries: A case study of graphene  Cheng-yan Liu,Zhi-ming Li,Xin-gao Gong Appl. Phys. Lett. 124, 021603 (2024) Read the article → Interlayer magnetic interactions and ferroelectricity in -twisted CrX2 (X = Se, Te) bilayers  Wenqi Yang,Xinlong Yang,Menglei Li,Lin Hu,Fawei Zheng Appl. Phys. Lett. 124, 021901 (2024) Read the article → Orientation-dependent atomic-scale mechanism and defect evolution in β-Ga2O3 thin film epitaxial growth  Jun Zhang,Junlei Zhao,Junting Chen,Mengyuan Hua Appl. Phys. Lett. 124, 022102 (2024) Read the article → Origin of brittle behavior of doped PbTe-based thermoelectric materials  Ilya V. Chepkasov,Alexander G. Kvashnin,Aleksandra D. Radina,Nikita A. Matsokin,Faridun N. Jalolov,Dmitry G. Kvashnin,Artem R. Oganov,Zinovi Dashevsky Appl. Phys. Lett. 124, 022104 (2024) Read the article → Importance of hydrogen bond configuration on lattice thermal conductivity of hydrogenated borophene  Jia He,Cuiqian Yu,Shuang Lu,Zhongwei Zhang,Jie Chen Appl. Phys. Lett. 124, 022201 (2024) Read the article → From toggle to precessional single laser pulse switching  Y. Peng,G. Malinowski,B. Kunyangyuen,D. Salomoni,J. Igarashi,J. X. Lin,W. Zhang,J. Gorchon,J. Hohlfeld,L. D. Buda-Prejbeanu,R. C. Sousa,I. L. Prejbeanu,D. Lacour,S. Mangin,M. Hehn Appl. Phys. Lett. 124, 022405 (2024) Read the article → Collective octahedral tilting in ultrathin Ruddlesden–Popper perovskite under terahertz light  Kun Liu,Jian Zhou Appl. Phys. Lett. 124, 022902 (2024) Read the article → Thermal transport of defective β-Ga2O3 and B(In)GaO3 alloys from atomistic simulations  Xiaoning Zhang,Haoyu Dong,Chao Yang,Xi Liang,Xing Li,Jia-Yue Yang,Linhua Liu J. Vac. Sci. Technol. A 42, 023101 (2024) Read the article → Direct Z-scheme MS2/Si2PAs (M = Zr, Hf) heterostructures for efficient water splitting: A first-principles study  Ting Lv,Meng Ge,Yang Zeng,Degao Xu,Yipeng Zhao,Gang Ouyang Appl. Phys. Lett. 124, 023901 (2024) Read the article → Large magnetic entropy change in Ni–Mn–In–Sb alloys via directional solidification and calculated by first-principles calculations  Fanghua Tian,Kaiyan Cao,Kaiyun Chen,Sen Kong,Zhiyong Dai,Qizhong Zhao,Minxia Fang,Xiaoqin Ke,Chao Zhou,Yin Zhang,Sen Yang J. Appl. Phys. 135, 023904 (2024) Read the article → Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks  Ata Madanchi,Michael Kilgour,Frederik Zysk,Thomas D. Kühne,Lena Simine J. Chem. Phys. 160, 024101 (2024) 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. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.