Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2024 Quantum Chemistry MY SETTINGS > Chemistry Nobel honors protein design and modeling  Alex Lopatka Physics Today 77, 17–18 (2024) Read the article → Enhancement electronic and optical properties of two-dimensional ZnSe monolayer via adsorption with SO2, CO and CO2 molecules  Huda F. Salman,Shurooq S. Abed Al-Abbas AIP Conf. Proc. 3229, 020007 (2024) Read the article → Analyzing structural debilitation of TTR mutants I149T, L238P and R284G in comparison to native conformations using in-silico approach  D. Daisy Sardonyx,Anbarasu AIP Conf. Proc. 3193, 020072 (2024) Read the article → Comparison of human FTO and mutant R322Q with various ligands for poly malformation syndrome treatment  A. Priyanka,K. Anbarasu AIP Conf. Proc. 3193, 020074 (2024) Read the article → In-silico analysis on human FTO and mutant S319F with various ligands for poly malformation syndrome  Priyanka,K. Anbarasu AIP Conf. Proc. 3193, 020075 (2024) Read the article → Targeting tetraspanin 12 mutant T49M with different ligand libraries using an in-silico approach to identify the novel small molecule for exudative vitreoretinopathy (EVR5)  Thanmai Reddy,Arun John AIP Conf. Proc. 3193, 020083 (2024) Read the article → PROTAC molecule design against c-FLIPL protein for the treatment of cancer via comparative molecular docking  A. Ashish,M. Kannan AIP Conf. Proc. 3193, 020084 (2024) Read the article → Comparative analysis of antifungal properties of Moringa derivatives over commercial antibiotics  M. Gireesh Kumar,Siva Prasad AIP Conf. Proc. 3193, 020102 (2024) Read the article → Identification of molecular interaction of antiviral drugs with viral interleukin protein using swissdock software for the treatment of Epstein Barr viral infection  R. Balachander,R. Jayakumar AIP Conf. Proc. 3193, 020107 (2024) Read the article → Comparative analysis and prediction of potential novel mutation of TAR DNA binding protein-43 (TDP-43) involved in motor neuron disease  Sai Shasank Dandu AIP Conf. Proc. 3193, 020267 (2024) Read the article → Efficient third-generation solar cells: Scopes, limitations and materials calculations  Mehtab Ur Rehman,Wang Qun,Yasar Ali,Li Yongqing,Fazal Dayan,Uzma Haroon,Yunfei Yu AIP Conf. Proc. 3231, 040003 (2024) Read the article → Enhancement of perpendicular magnetic anisotropy in W/Co/Pt films by nitrogen doping in the W layer  Zeyi Zhu,Jie Zhou,Hehai Long,Xiaomeng Wang,Songtian Li,Zhi Ma,Li Ma,Fu Zheng J. Vac. Sci. Technol. A 42, 063408 (2024) Read the article → Optical properties of Ta-doped Tio2 as a solar cell active layer using first-principles calculation  Mariya Al Qibtiya,Budi Mulyanti,Fadjar Fathurrahman,Chandra Wulandari,Nurhidayatulloh Nurhidayatulloh,Roer Eka Pawinanto,Lilik Hasanah,Ida Hamidah,Burhanuddin Yeop Majlis AIP Conf. Proc. 3213, 070004 (2024) Read the article → Simulation of estimation of transformed semicircular gamma distribution parameters with algorithm  Sada Faydh Mohammed,Enas Abdul Hafedh Mohammed,Israa Abdulameer Resen AIP Conf. Proc. 3229, 080034 (2024) Read the article → Simulation investigations of thermodynamic properties for silica nanoparticles and voxelotor docking effect with hemoglobin for sickle cell disease  Shimaa A. Jaber,Bahjat B. Kadhim,Ali Taher Mohi AIP Conf. Proc. 3229, 110006 (2024) Read the article → Uphill directional passive transport of water droplets on axisymmetric surfaces  Jingwen Mo,Hanwen Huang,Chen Wang,Jie Liang,Zhigang Li,Xiaojun Liu Physics of Fluids 36, 112021 (2024) Read the article → Direction reverse of the thermo-osmosis for a liquid in a nanochannel  Kai Qi (齐凯),齐凯,Zirui Li (李姿睿),李姿睿,Jun Wang (王军),王军,Guodong Xia (夏国栋),夏国栋 Physics of Fluids 36, 112028 (2024) Read the article → Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs    Mihály A. Csirik,Andre Laestadius,Erik I. Tellgren J. Math. Phys. 65, 113301 (2024) Read the article → Investigation on the primary resonance of a cylindrical bubble in compressible liquid  Jiaxin Yu (于佳鑫),于佳鑫,Dechao Li (李德超),李德超,Jinxin Luo (罗锦昕),罗锦昕,Xiangqing Zhang (张湘晴),张湘晴,Junwei Shen (沈钧炜),沈钧炜,Yuning Zhang (张宇宁),张宇宁,Zhanhui Lu (卢占会),卢占会,Yuning Zhang (张宇宁),张宇宁 Physics of Fluids 36, 113353 (2024) Read the article → Initial temperature conduction process and fracture response of rock impacted by ultra-low-temperature fluid: A case study of polymethyl methacrylate  Qiang Li (李强),李强,Yunbo Li (李云波),李云波,Dangyu Song (宋党育),宋党育,Xing Xin Guo (郭兴新),郭兴新,Haifeng Wang (王海峰),王海峰,Chengtao Wang (王成涛),王成涛,Rongqi Wang (王荣琪),王荣琪 Physics of Fluids 36, 113355 (2024) Read the article → Weyl laws for interacting particles  Ngoc Nhi Nguyen J. Math. Phys. 65, 113503 (2024) Read the article → Nanoscale Ga/Al substituted yttrium iron garnet films by liquid phase epitaxy    Yuanjing Zhang,Qiang Xue,Feng Wang,Han Li,Zhuo Li,Shuting Yang,Yingli Liu,Aimin Hu,Lichuan Jin,Qiye Wen,Huaiwu Zhang,Qinghui Yang AIP Advances 14, 115012 (2024) Read the article → Donepezil hydrochloride fingerprint spectral and formation mechanism analysis  Lei Wang,Wenxia Wang,Dongjie Wang,Jinwu Zhao,Liu Sun,Shuocheng She,Pandeng Hou,Yizhu Zhang,Qiuhong Qu,Mingxia He Rev. Sci. Instrum. 95, 115105 (2024) Read the article → Generating stacking faults in 4H–SiC junction transistor by indentation and forward biasing    Tingwei Zhang,Adrian Kitai AIP Advances 14, 115114 (2024) Read the article → Electronic and transport properties of Ti3C2O2-based strain sensor: A DFT-NEGF study    Kaiyi Weng,Yawen Dai,Neng Li AIP Advances 14, 115115 (2024) Read the article → Quantum-kinetic chemistry model with an anharmonic oscillator model: Model extension and validation    C. H. B. Civrais,C. White,R. Steijl Physics of Fluids 36, 116128 (2024) Read the article → Numerical study of wave resonance characteristics in gaps of a floating array  Yupeng Duan (段育鹏),段育鹏,Hengxu Liu (刘恒序),刘恒序,Hongru Liu (刘洪儒),刘洪儒,Hailong Chen (陈海龙),陈海龙,Chongfei Sun (孙崇飞),孙崇飞 Physics of Fluids 36, 117148 (2024) Read the article → Size-polydispersity-induced effects on the structure of active Brownian pseudo-hard disks    Alexis Torres-Carbajal,Francisco J. Sevilla Physics of Fluids 36, 117150 (2024) Read the article → Machine learning algorithms for optimization of magnetocaloric effect in all-d-metal Heusler alloys    D. R. Baigutlin,V. V. Sokolovskiy,V. D. Buchelnikov,S. V. Taskaev J. Appl. Phys. 136, 183903 (2024) Read the article → High-throughput structural screening and property study of noncentrosymmetric superconductors in Th-based ZrNiAl-like compounds    Fuqiang Yang,Jiexi Song,Yanqing Qin,Xiaoguang Yang,Chongde Cao J. Appl. Phys. 136, 183904 (2024) Read the article → Magnetothermal effect and first-principles calculations of Zn-doped Mn5Ge3-based alloys    Bingxin Ge,Zhuolin Li,Kexin Liu,Shanlin Tong,Xiaodong Si,Yanyan Zhu,Yongsheng Liu J. Appl. Phys. 136, 183905 (2024) Read the article → Strain-dependent magnon transport in CoFe2O4/NiO/CoFe2O4 junctions induced by bulk acoustic waves    Hanbing Ling,Yao Wu,Xu Ge,Zhao Ye,Tianwen Dong,Ling Miao,Wei Luo,Yue Zhang,Qiuyun Fu J. Appl. Phys. 136, 183906 (2024) Read the article → Reduced density matrix dynamics in multistate harmonic models via time-convolution and time-convolutionless quantum master equations with quantum-mechanical and semiclassical kernels  Xiang Sun,Zengkui Liu J. Chem. Phys. 161, 184105 (2024) Read the article → An "ultimate" coupled cluster method based entirely on T2  Zachary W. Windom,Ajith Perera,Rodney J. Bartlett J. Chem. Phys. 161, 184106 (2024) Read the article → Assessing many-body methods on the potential energy surface of the (H2)2 hydrogen dimer  Damian Contant,Michele Casula,Maria Hellgren J. Chem. Phys. 161, 184107 (2024) Read the article → Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase  Tanner Culpitt,Erik I. Tellgren,Laurens D. M. Peters,Trygve Helgaker J. Chem. Phys. 161, 184109 (2024) Read the article → Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order  Andreas Erbs Hillers-Bendtsen,Frederik Ørsted Kjeldal,Nicolai Machholdt Høyer,Magnus Bukhave Johansen,Theo Juncker von Buchwald,Phillip Gustav Iuel Lunøe Dünweber,Lars Henrik Olsen,Frank Jensen,Jeppe Olsen,Poul Jørgensen,Kurt V. Mikkelsen J. Chem. Phys. 161, 184111 (2024) Read the article → Dissipative split-charge formalism: Ohm's law, Nyquist noise, and non-contact friction    Martin H. Müser J. Chem. Phys. 161, 184112 (2024) Read the article → Open quantum dynamics with variational non-Gaussian states and the truncated Wigner approximation    Liam J. Bond,Bas Gerritsen,Jiří Minář,Jeremy T. Young,Johannes Schachenmayer,Arghavan Safavi-Naini J. Chem. Phys. 161, 184113 (2024) Read the article → Spectroscopic properties under vibrational strong coupling in disordered matter from path-integral Monte Carlo simulations  Jaime de la Fuente Diez,Riccardo Spezia,Rodolphe Vuilleumier J. Chem. Phys. 161, 184114 (2024) Read the article → Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study  J. Steffen,A. Alibakhshi J. Chem. Phys. 161, 184116 (2024) Read the article → Improvement on the screening of nonlinear commutator operations in selective coupled-cluster using Lagrangian  Suhita Basumallick,Enhua Xu,Seiichiro L. Ten-no J. Chem. Phys. 161, 184117 (2024) Read the article → First-principles study on a new 2D carbon allotrope with an intrinsic wide bandgap: A comparison with α-graphyne    Wentao Li J. Appl. Phys. 136, 184303 (2024) Read the article → A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics  Satoshi Orikono,Kazuaki Kuwahata,Tomomi Shimazaki,Masanori Tachikawa J. Chem. Phys. 161, 184305 (2024) Read the article → Photodesorption of CO ices: Rotational and translational energy distributions  Antoine B. Hacquard,Romain Basalgète,Samuel Del Fré,Jozef Rakovský,Alenjandro Rivero Santamaria,Ferdinand Benoit,Xavier Michaut,Géraldine Féraud,Mathieu Bertin,Maurice Monnerville,Jean-Hugues Fillion J. Chem. Phys. 161, 184306 (2024) Read the article → NEXAFS spectroscopy of alkylated benzothienobenzothiophene thin films at the carbon and sulfur K-edges    Paul Alexander Chantler,Lars Thomsen,Subhayan Roychoudhury,Chris J. Glover,Valerie Mitchell,Sarah K. M. McGregor,Shih-Chun Lo,Ebinazar B. Namdas,David Prendergast,Christopher R. McNeill J. Chem. Phys. 161, 184308 (2024) Read the article → Collective molecular-scale carbonation path in aqueous solutions with sufficient structural sampling: From CO2 to CaCO3  Xinping Zhu,Romain Dupuis,Roland J.-M. Pellenq,Katerina Ioannidou J. Chem. Phys. 161, 184502 (2024) Read the article → Energy relaxation of N2O in gaseous, supercritical, and liquid xenon and SF6  Kai Töpfer,Shyamsunder Erramilli,Lawrence D. Ziegler,Markus Meuwly J. Chem. Phys. 161, 184503 (2024) Read the article → Nonlinear conductivity of aqueous electrolytes: Beyond the first Wien effect  Hélène Berthoumieux,Vincent Démery,Anthony C. Maggs J. Chem. Phys. 161, 184504 (2024) Read the article → Propagation gap for shear waves in binary liquids: Analytical and simulation study  Taras Bryk,Maria Kopcha,Ihor Yidak J. Chem. Phys. 161, 184505 (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.