Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2023 Quantum Chemistry MY SETTINGS > Simulation and comparison of capacitance voltage characteristics due to the effect of varying temperatures in Cu/Pbse/Tio2/Si and Cu/Pbte/Tio2/Si based MOS quantum dot device configurations  Naga Anudeep Gayala,J. Cyril Robinson Azariah AIP Conf. Proc. 2822, 020002 (2023) Read the article → In silico screening of inhibitors for PLK1 from natural sources using SwissDock software for colorectal carcinoma  T. Nivetha,M. Monisha,Gokul Paramasivam AIP Conf. Proc. 2822, 020173 (2023) Read the article → Electric vehicle charging station system using Round Robin (RR) scheduling algorithm  R. Ramesh,R. Sujatha,R. Rajavarman,S. Nivetha,R. S. Rithani,C. Varnikaa,M. Vidhushini AIP Conf. Proc. 2822, 020263 (2023) Read the article → Li–Pd–Rh-D2O electrochemistry experiments at elevated voltage    Carl Gotzmer,Louis F. DeChiaro,Kenneth Conley,Marc Litz,Marshall Millett,Jesse Ewing,Lawrence P. Forsley,Karen J. Long,William A. Wichart,Pamela A. Mosier-Boss,John Sullivan,Efrem Perry, Jr,Oliver M. Barham APL Energy 1, 036107 (2023) Read the article → A cloud platform for sharing and automated analysis of raw data from high throughput polymer MD simulations    Tian Xie,Ha-Kyung Kwon,Daniel Schweigert,Sheng Gong,Arthur France-Lanord,Arash Khajeh,Emily Crabb,Michael Puzon,Chris Fajardo,Will Powelson,Yang Shao-Horn,Jeffrey C. Grossman APL Mach. Learn. 1, 046108 (2023) Read the article → Dynamics of plasma atomic layer etching: Molecular dynamics simulations and optical emission spectroscopy  Joseph R. Vella,Qinzhen Hao,Vincent M. Donnelly,David B. Graves J. Vac. Sci. Technol. A 41, 062602 (2023) Read the article → Enhancing laser-driven flyer velocity by optimizing of modulation period of Al/Ti reactive multilayer films  Weilong Gao,Ruizhi Zhang,Jin Wang,Zihao Huang,Zhiguo Li,Yajun Fu,Guoqiang Luo,Rong Tu J. Vac. Sci. Technol. A 41, 063414 (2023) Read the article → Evidence for intrinsic magnetic scatterers in the topological semimetal (Bi2)5(Bi2Se3)7    Pascal Gehring,Clement Merckling,Ruishen Meng,Valentin Fonck,Bart Raes,Michel Houssa,Joris Van de Vondel,Stefan De Gendt APL Mater. 11, 111116 (2023) Read the article → Computational study on structural, elastic, mechanical and optical properties of K2AgAs ternary semiconductor compound    Robinson Musembi,Mwende Mbilo AIP Advances 13, 115218 (2023) Read the article → 14C diamond as energy converting material in betavoltaic battery: A first principles study    Xiaoyi Li,Jingbin Lu,Zhanguo Chen,Xinrui Liu,Yuxin Liu,Yu Zhang,Yuehui Zhang,Fubo Tian AIP Advances 13, 115314 (2023) Read the article → A fully Eulerian two-layer model for the simulation of oil spills spreading over coastal flows  I. Echeverribar,P. Brufau,P. García-Navarro Physics of Fluids 35, 116602 (2023) Read the article → Critical behavior at ferromagnetic to paramagnetic phase transition in single crystalline MnNiSi ferromagnet  Tingting Zhang,Yuanyuan Gong,Ziqian Lu,Yuqing Bai,Feng Xu J. Appl. Phys. 134, 183901 (2023) Read the article → REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters  Subodh S. Khire,Takahito Nakajima,Shridhar R. Gadre J. Chem. Phys. 159, 184109 (2023) Read the article → A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals    Aleks Reinhardt,Pin Yu Chew,Bingqing Cheng J. Chem. Phys. 159, 184110 (2023) Read the article → Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets  Vsevolod D. Dergachev,Daria D. Nakritskaia,Yuri Alexeev,Alejandro Gaita-Ariño,Sergey A. Varganov J. Chem. Phys. 159, 184111 (2023) Read the article → First-principles simulation of excitation energy transfer and transient absorption spectroscopy in the CP29 light-harvesting complex  Piermarco Saraceno,Vladislav Sláma,Lorenzo Cupellini J. Chem. Phys. 159, 184112 (2023) Read the article → The three channels of many-body perturbation theory: GW, particle–particle, and electron–hole T-matrix self-energies  Roberto Orlando,Pina Romaniello,Pierre-François Loos J. Chem. Phys. 159, 184113 (2023) Read the article → Addressing three-body fragmentation of methane dication using "native frames": Evidence of internal excitation in fragments  Jyoti Rajput,Diksha Garg,A. Cassimi,X. Fléchard,J. Rangama,C. P. Safvan J. Chem. Phys. 159, 184303 (2023) Read the article → Transferability of interatomic potentials for germanene (2D germanium)  Marcin Maździarz J. Appl. Phys. 134, 184303 (2023) Read the article → Photodissociation dynamics of m- and p-cresol in the S1 state: Interplay between the mode-randomization and H atom tunneling reaction  Junggil Kim,Minseok Kang,Sang Kyu Kim J. Chem. Phys. 159, 184304 (2023) Read the article → Spin-related thermoelectricity in a hybrid Aharonov–Bohm interferometer with the Rashba effect  Long Bai,Lei Zhang,Furong Tang,Rong Zhang J. Appl. Phys. 134, 184304 (2023) Read the article → Deposition products predicted from conceptual DFT: The hydrolysis reactions of MoF6, WF6, and UF6  Jesse J. Lutz,Daniel S. Jensen,Joshua A. Hubbard J. Chem. Phys. 159, 184305 (2023) Read the article → Analysis of probability of inserting a hard spherical particle with small diameter in hard-sphere fluid  Ruslan L. Davidchack,Aisha Ahmed Elmajdoub,Brian B. Laird J. Chem. Phys. 159, 184503 (2023) Read the article → In-plane structure of the electric double layer in the primitive model using classical density functional theory  Peter Cats,Andreas Härtel J. Chem. Phys. 159, 184707 (2023) Read the article → Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective  Andrea Le Donne,Josh D. Littlefair,Marco Tortora,Sebastiano Merchiori,Luis Bartolomé,Yaroslav Grosu,Simone Meloni J. Chem. Phys. 159, 184709 (2023) Read the article → Physically constrained learning of MOS capacitor electrostatics  Tejas Govind Indani,Kunal Narayan Chaudhury,Sirsha Guha,Santanu Mahapatra J. Appl. Phys. 134, 184903 (2023) Read the article → Chemical physics of electrochemical energy materials  Lin Zhuang,Yongyao Xia,Qiang Zhang,Hyungjun Kim J. Chem. Phys. 159, 190401 (2023) Read the article → The relationship between activated H2 bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory  Jiewei Cheng,Tingwei Li,Yongyi Wang,Ahmed H. Ati,Qiang Sun J. Chem. Phys. 159, 191101 (2023) Read the article → Entropy is a good approximation to the electronic (static) correlation energy  Jessica A. Martinez B,Xuecheng Shao,Kaili Jiang,Michele Pavanello J. Chem. Phys. 159, 191102 (2023) Read the article → Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals  Henry K. Tran,Timothy C. Berkelbach J. Chem. Phys. 159, 194101 (2023) Read the article → Quantum and classical molecular dynamics for H atom scattering from graphene  Lei Shi,Markus Schröder,Hans-Dieter Meyer,Daniel Peláez,Alec M. Wodtke,Kai Golibrzuch,Anna-Maria Schönemann,Alexander Kandratsenka,Fabien Gatti J. Chem. Phys. 159, 194102 (2023) Read the article → Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels    Yannick Lemke,Christian Ochsenfeld J. Chem. Phys. 159, 194104 (2023) Read the article → Chemically accurate singlet-triplet gaps of organic chromophores and linear acenes by the random phase approximation and σ-functionals    Daniella Dhingra,Arjun Shori,Arno Förster J. Chem. Phys. 159, 194105 (2023) Read the article → Gradient boosted and statistical feature selection workflow for materials property predictions    Son Gyo Jung,Guwon Jung,Jacqueline M. Cole J. Chem. Phys. 159, 194106 (2023) Read the article → Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional  Pablo del Mazo-Sevillano,Jan Hermann J. Chem. Phys. 159, 194107 (2023) Read the article → Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar  Ziyang Wei,John Mark P. Martirez,Emily A. Carter J. Chem. Phys. 159, 194108 (2023) Read the article → Electron impact electronic excitation of benzene: Theory and experiment  Alan G. Falkowski,Romarly F. da Costa,Marco A. P. Lima,Alexi de A. Cadena,Ronald Pocoroba,Regan Jones,Mahak Mathur,J. G. Childers,Murtadha A. Khakoo,Fábris Kossoski J. Chem. Phys. 159, 194301 (2023) Read the article → Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy  E. M. Neeman,T. R. Huet J. Chem. Phys. 159, 194303 (2023) Read the article → Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations  Koussai Lazaar,Saber Gueddida,Moncef Said,Sébastien Lebègue J. Chem. Phys. 159, 194304 (2023) Read the article → Conformations of borneol and isoborneol in the gas phase: Their monomers and microsolvation clusters  Pablo Pinacho,María Mar Quesada-Moreno,Melanie Schnell J. Chem. Phys. 159, 194305 (2023) Read the article → H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis    Daniel J. Arismendi-Arrieta,Anik Sen,Anders Eriksson,Peter Broqvist,Jolla Kullgren,Kersti Hermansson J. Chem. Phys. 159, 194701 (2023) Read the article → Cavity formation at metal–water interfaces    Thorben Eggert,Nicolas G. Hörmann,Karsten Reuter J. Chem. Phys. 159, 194702 (2023) Read the article → New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures  Zhixiu Wang,Wencai Yi,Yiqing Cao,Maosheng Miao,Jingyao Liu J. Chem. Phys. 159, 194703 (2023) Read the article → Influence of friction on the packing efficiency and short-to-intermediate range structure of hard-sphere systems  Jiajun Tang,Xiaohui Wen,Zhen Zhang,Deyin Wang,Xinbiao Huang,Yujie Wang J. Chem. Phys. 159, 194901 (2023) Read the article → Dynamic interaction between phonons and edge dislocations in LiF  Yang Li,Zexi Zheng,Xiang Chen,Youping Chen J. Appl. Phys. 134, 195104 (2023) Read the article → Unusual spectral features in square-net based nonsymmorphic Kondo lattice system, CeCuX2 (X = As/Sb)  Sawani Datta,Ram Prakash Pandeya,Arka Bikash Dey,A. Gloskovskii,C. Schlueter,T. R. F. Peixoto,Ankita Singh,A. Thamizhavel,Kalobaran Maiti Appl. Phys. Lett. 123, 201902 (2023) Read the article → Dual-band photoluminescence mechanism of magnetic doped two-dimensional (PEA)2PbBr4 single crystals  Kangning Liu,Liyuan Dong,Feida Li,Yang Li,Minglin Zhao,Jun Dai Appl. Phys. Lett. 123, 202105 (2023) Read the article → The polarization-modulated electronic structure and giant tunneling-electroresistance effect of a one-dimensional ferroelectric Ta4OTe9I4 nanowire  Fumin Zhang,Lili Kang,Chang Liu,Bing Wang,Huabing Yin Appl. Phys. Lett. 123, 202903 (2023) Read the article → Advancing thermoelectric materials discovery through semi-supervised learning and high-throughput calculations  Xue Jia,Honghao Yao,Zhijie Yang,Jianyang Shi,Jinxin Yu,Rongpei Shi,Haijun Zhang,Feng Cao,Xi Lin,Jun Mao,Cuiping Wang,Qian Zhang,Xingjun Liu Appl. Phys. Lett. 123, 203902 (2023) Read the article → Research on the mechanism of interactions between Li/Na/K atoms and electrode materials  Yudong Pang,Xilin Zhang,Mingyang Wang,Zhenpu Shi,Zongxian Yang,Zhansheng Lu,Ruqian Wu Appl. Phys. Lett. 123, 203905 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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