Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2024 Quantum Chemistry MY SETTINGS > On the formulation of double charge exchange reactions in the context of shell model and RPA methods  O. Civitarese,T. Tarutina AIP Conf. Proc. 3138, 020001 (2024) Read the article → L-Shell capture dominance in 127Xe, 207Bi and 236Np  V. A. Sevestrean,O. Niţescu,S. Ghinescu,S. Stoica AIP Conf. Proc. 3138, 020017 (2024) Read the article → Docking analysis of Withaferin A vs. Cisplatin in triple negative breast cancer treatment: A study bridging ayurveda and modern oncology  Gayathri Nambiar,P. Haris,Anoop N. Nair,P. N. Bajeel AIP Conf. Proc. 3242, 020018 (2024) Read the article → Mixture between the SSD and HSD hypothesis in 2νββ decay  Ovidiu Niţescu,Rastislav Dvornický,Fedor Šimkovic AIP Conf. Proc. 3138, 020019 (2024) Read the article → Cause of discrepancy problem of calculated running sums for nuclear matrix elements of two-neutrino double-β decay  Jun Terasaki AIP Conf. Proc. 3138, 020022 (2024) Read the article → ββ decay of 104Ru and multipole giant resonances in ββ-Decaying nuclei  Elina Kauppinen,Jenni Kotila,Jouni Suhonen AIP Conf. Proc. 3138, 020023 (2024) Read the article → Optical properties of 4H-SiC and 6H-SiC from infrared to vacuum ultraviolet spectral range ellipsometry (0.05–8.5 eV)  Madan K. Mainali,Prabin Dulal,Bishal Shrestha,Emily Amonette,Ambalanath Shan,Nikolas J. Podraza Surf. Sci. Spectra 31, 026003 (2024) Read the article → Electronic structure calculations of perovskite type material  Aalok Narayan Yadav,Darshan Habale,M. D. Kirkire AIP Conf. Proc. 3242, 030003 (2024) Read the article → Downshift of d-states and the decomposition of silver halides    Yanlei Geng,Jianfu Li,Zhaobin Zhang,Yang Lv,Mengxin Lu,Mengyuan Zhu,Yong Liu,Jianan Yuan,Qingyang Hu,Xiaoli Wang Matter Radiat. Extremes 9, 067804 (2024) Read the article → A first-principles study on structural stability and magnetoelectric coupling of two-dimensional BaTiO3 ultrathin film with Cr and Cu substituting Ti site    Haigen Gao,Bing Wang APL Mater. 12, 091117 (2024) Read the article → Investigation of transverse exchange-springs in electrodeposited nano-heterostructured films through first-order reversal curve analysis    Arindam Samanta,Saibal Roy APL Mater. 12, 091118 (2024) Read the article → Coarse-grained simulations of concentration-dependent molecular self-assembly of Polysorbate 80 in water  Prasheel Nakate,Rajat Dandekar,Arezoo M. Ardekani Physics of Fluids 36, 092021 (2024) Read the article → Investigation on the surface diffusion process of gas molecules in porous graphene membranes  Jun Zhang,Chenhui Liu,Rui Huang,Xudi Wang,Qing Cao Physics of Fluids 36, 092022 (2024) Read the article → Energy polydisperse fluid under cylindrical confinement  Jimpaul Samukcham,Thokchom Premkumar Meitei,Lenin S. Shagolsem Physics of Fluids 36, 093337 (2024) Read the article → Electronic structures and magnetism of MTe2 (M = Cr, V, and Fe) monolayer nanoribbons    Wei Chen,Qi Chen,Jianmin Zhang,Yu Zheng,Ying Long AIP Advances 14, 095024 (2024) Read the article → Exploring the electronic structure and lithium diffusion kinetics of amorphous tungsten oxide    Chao Tang,Huachen Liu,Changlong Cai AIP Advances 14, 095117 (2024) Read the article → Experiment on the vortex-induced vibration of an S-shaped flexible riser coupled with an oscillating platform  Hongjun Zhu (朱红钧),朱红钧,Wenli Liu (刘文丽),刘文丽,Kairui Deng (邓楷睿),邓楷睿,Yue Gao (高岳),高岳,Tongming Zhou (周同明),周同明 Physics of Fluids 36, 097133 (2024) Read the article → The physical chemistry of solar fuels catalysis  Karen L. Mulfort,Javier J. Concepcion,Benjamin Dietzek-Ivanšić,Osamu Ishitani,Junko Yano J. Chem. Phys. 161, 110401 (2024) Read the article → Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics    Zhan Tong Zhang,Jiří J. L. Vaníček J. Chem. Phys. 161, 111101 (2024) Read the article → Computing linear optical spectra in the presence of nonadiabatic effects on graphics processing units using molecular dynamics and tensor-network approaches  Evan Lambertson,Dayana Bashirova,Kye E. Hunter,Benhardt Hansen,Tim J. Zuehlsdorff J. Chem. Phys. 161, 114101 (2024) Read the article → DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables    Thorben Fröhlking,Valerio Rizzi,Simone Aureli,Francesco Luigi Gervasio J. Chem. Phys. 161, 114102 (2024) Read the article → RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids    Y. A. Ran,S. Sharma,S. R. G. Balestra,Z. Li,S. Calero,T. J. H. Vlugt,R. Q. Snurr,D. Dubbeldam J. Chem. Phys. 161, 114106 (2024) Read the article → Exploring run-and-tumble movement in confined settings through simulation  Dario Javier Zamora,Roberto Artuso J. Chem. Phys. 161, 114107 (2024) Read the article → Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation  Aslı Ünal,Uğur Bozkaya J. Chem. Phys. 161, 114108 (2024) Read the article → Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential coupled cluster theory  Anish Chakraborty,Pradipta Kumar Samanta,Rahul Maitra J. Chem. Phys. 161, 114109 (2024) Read the article → Efficient random phase approximation for diradicals  Reza G. Shirazi,Vladimir V. Rybkin,Michael Marthaler,Dmitry S. Golubev J. Chem. Phys. 161, 114110 (2024) Read the article → Chiral spin selectivity and chiroptical activity in helical molecules  Solmar Varela,Rafael Gutierrez,Gianaurelio Cuniberti,Ernesto Medina,Vladimiro Mujica J. Chem. Phys. 161, 114111 (2024) Read the article → Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes  Martin Šulka,Katarína Šulková,Matúš Dubecký J. Chem. Phys. 161, 114112 (2024) Read the article → Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics  Haifeng Lang,Takeshi Sato J. Chem. Phys. 161, 114114 (2024) Read the article → GW with hybrid functionals for large molecular systems  Tucker Allen,Minh Nguyen,Daniel Neuhauser J. Chem. Phys. 161, 114116 (2024) Read the article → A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states  Teagan Shane Costain,Jibrael B. Rolston,Simon P. Neville,Michael S. Schuurman J. Chem. Phys. 161, 114117 (2024) Read the article → Development of phase-cycling interface-specific two-dimensional electronic sum frequency generation (2D-ESFG) spectroscopy  Zhi-Chao Huang-Fu,Yuqin Qian,Tong Zhang,Jesse B. Brown,Yi Rao J. Chem. Phys. 161, 114201 (2024) Read the article → Density functional theory (DFT) study of water autoionization in solvated clusters  Kurt W. Kolasinski,Alexa M. Salkowski J. Chem. Phys. 161, 114301 (2024) Read the article → Piezo-photocatalysis synergy in γ-GeSe for highly efficient oxygen evolution reaction    Tianqi Zhang,Long Zhou,Guobo Chen,Songrui Wei,Rong Sun,Yunping Li,Lijian Meng,Guanglong Zhang,Shuwei Xia,Zhongchang Wang,Meng Qiu J. Appl. Phys. 136, 114302 (2024) Read the article → Electron-driven processes in enantiomeric forms of glutamic acid initiated by low-energy resonance electron attachment  Stanislav A. Pshenichnyuk,Nail L. Asfandiarov,Rustam G. Rakhmeyev,Alexei S. Komolov,Oleg E. Tereshchenko J. Chem. Phys. 161, 114303 (2024) Read the article → The "simple" photochemistry of thiophene    Michael A. Parkes,Graham A. Worth J. Chem. Phys. 161, 114305 (2024) Read the article → Cluster intercalation of aluminum tetrachloride in AlN cathode: Exploration and analysis of aluminum ion batteries  Shanshan He,Leilei Li,Yijin Wu,Shan He,Donghui Guo J. Chem. Phys. 161, 114306 (2024) Read the article → Edge sites regulation, strain and electric field effect on MoS2/CoS2 heterojunction catalysts for hydrogen evolution reaction  Jiahao Zhang,Chen Kang,Junfeng Ren,Meina Chen,Zijing Lin J. Chem. Phys. 161, 114701 (2024) Read the article → A prediction of high temperature magnetic coupling in transition metal phthalocyanines    James Broadhurst,Giuseppe Mallia,Nicholas Harrison J. Chem. Phys. 161, 114703 (2024) Read the article → Ligand field exciton annihilation in bulk CrCl3  Samanvitha Sridhar,Ario Khansari,Shaun O'Donnell,Alexandra T. Barth,Evgeny O. Danilov,Felix N. Castellano,Paul A. Maggard,Daniel B. Dougherty J. Chem. Phys. 161, 114706 (2024) Read the article → Substitutional Cu doping at the cation sites in Ba2YNbO6 toward improved visible-light photoactivity—A first-principles HSE06 study  Sankha Ghosh J. Chem. Phys. 161, 114708 (2024) Read the article → A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2  Nicholas Humphrey,Selin Bac,Shaama Mallikarjun Sharada J. Chem. Phys. 161, 114709 (2024) Read the article → Film swelling and contaminant adsorption at polymer coated surfaces: Insights from density functional theory  Laura J. Douglas Frink,Frank van Swol,Anthony P. Malanoski,Dimiter N. Petsev J. Chem. Phys. 161, 114710 (2024) Read the article → The influence of the bounding surface on the structural ordering of short chains of oligoetherimides  Alexey Yu. Dobrovskiy,Victor M. Nazarychev,Sergey V. Larin,Sergey V. Lyulin J. Chem. Phys. 161, 114901 (2024) Read the article → Continuum models for meso-scale simulations of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) guided by molecular dynamics: Pore collapse, shear bands, and hotspot temperature    Yen Thi Nguyen,Chukwudubem Okafor,Puhan Zhao,Oishik Sen,Catalin R. Picu,Tommy Sewell,H. S. Udaykumar J. Appl. Phys. 136, 114902 (2024) Read the article → From disorder to order: A dynamic approach to mesophase formation in soft sphere model  María Victoria Uranga Wassermann,Ezequiel R. Soulé,Cristian Balbuena J. Chem. Phys. 161, 114902 (2024) Read the article → First-principles investigations of the energetics of He-defect cluster in FCC nickel    Gui-Yang Huang,Yanyao Zhou,Yongchun Li,Xunxiang Hu J. Appl. Phys. 136, 115107 (2024) Read the article → An innovative approach to control the Hf/Ti ratio in monolayers grown via atomic partial layer deposition    M. I. Pérez-Valverde,E. López-Luna,E. Martínez-Guerra,J. G. R. Hernández-Arteaga,M. A. Vidal J. Appl. Phys. 136, 115301 (2024) Read the article → Non-Foster approach to broadband optical metamaterials based on Lorentzian gain materials  Silvio Hrabar,Richard W. Ziolkowski Appl. Phys. Lett. 125, 121702 (2024) Read the article → Interdigitated-comb piezoelectric phononic crystals for innovative SAW devices  R. Alcorta Galván,C. Croënne,B. Dubus,E. Eustache,A. Ngabonziza,A.-C. Hladky-Hennion Appl. Phys. Lett. 125, 121703 (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. 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