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08 January 2022

Quantum Chemistry

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Quantum science and technology based on color centers with accessible spin 

Marcus W. Doherty, Chunhui Rita Du, and Gregory D. Fuchs

Journal of Applied Physics 131, 010401 (2022)

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Perturbation-adapted perturbation theory   

Peter J. Knowles

J. Chem. Phys. 156, 011101 (2022)

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Charge density wave activated excitons in TiSe2–MoSe2 heterostructures     

Jaydeep Joshi, Benedikt Scharf, Igor Mazin, Sergiy Krylyuk, Daniel J. Campbell, Johnpierre Paglione, Albert Davydov, Igor Žutić, and Patrick M. Vora

APL Materials 10, 011103 (2022)

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Atomic-level study of AuSn–Au5Sn eutectic interfaces 

Yingjie Sun, Junjie He, Houyu Ma, Kai Xiong, Yue Liu, Yong Mao, and Jian Wang

Appl. Phys. Lett. 120, 011603 (2022)

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Annealing metallic glasses above Tg in order to accelerate the relaxation process in molecular dynamics simulations 

D. Şopu, X. Yuan, and J. Eckert

Appl. Phys. Lett. 120, 011904 (2022)

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Molecular dynamics study of nanoscale droplets impacting on textured substrates of variable wettability 

Lijun Sun, Jiaxin Pan, Xin Wang, and Dengwei Jing

Physics of Fluids 34, 012005 (2022)

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Abnormal radiation resistance via direct-amorphization-induced defect recovery in HgTe 

Fei Gao, Qing Peng, and Danhong Huang

Appl. Phys. Lett. 120, 012101 (2022)

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Level spacing statistics for the multi-dimensional quantum harmonic oscillator: Algebraic case 

Alan Haynes, and Roland Roeder

J. Math. Phys. 63, 012102 (2022)

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On/off-state noise characteristics in AlGaN/GaN HFET with AlN buffer layer 

Ki-Sik Im, Uiho Choi, Minho Kim, Jinseok Choi, Hyun-Seop Kim, Ho-Young Cha, Sung Jin An, and Okhyun Nam

Appl. Phys. Lett. 120, 012102 (2022)

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Crystal-induced transverse current in collinear antiferromagnetic γ-FeMn 

Lei Wang, Ka Shen, Stepan S. Tsirkin, Tai Min, and Ke Xia

Appl. Phys. Lett. 120, 012403 (2022)

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Diffusive instability in hyperbolic reaction–diffusion equation with different inertia 

Santu Ghorai, Swarup Poria, and Nandadulal Bairagi

Chaos 32, 013101 (2022)

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Platinum nanoparticle compression: Combining in situ TEM and atomistic modeling 

Ingrid M. Padilla Espinosa, Soodabeh Azadehranjbar, Ruikang Ding, Andrew J. Baker, Tevis D. B. Jacobs, and Ashlie Martini

Appl. Phys. Lett. 120, 013101 (2022)

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Modulation of intensity emerging from zero effort (MIEZE) with extended Fourier time at large scattering angle 

Ryan Dadisman, Georg Ehlers, and Fankang Li

Review of Scientific Instruments 93, 013301 (2022)

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Nanobubble capillary force between parallel plates 

Eric Bird, and Zhi Liang

Physics of Fluids 34, 013301 (2022)

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A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies 

Luna Zamok, Sonia Coriani, and Stephan P. A. Sauer

J. Chem. Phys. 156, 014102 (2022)

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Facile equilibration of well-entangled semiflexible bead–spring polymer melts 

Joseph D. Dietz, and Robert S. Hoy

J. Chem. Phys. 156, 014103 (2022)

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Noble-gas compounds: A general procedure of bonding analysis 

Stefano Borocci, Felice Grandinetti, and Nico Sanna

J. Chem. Phys. 156, 014104 (2022)

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A symmetry-orientated divide-and-conquer method for crystal structure prediction 

Xuecheng Shao, Jian Lv, Peng Liu, Sen Shao, Pengyue Gao, Hanyu Liu, Yanchao Wang, and Yanming Ma

J. Chem. Phys. 156, 014105 (2022)

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Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model 

Luke O. Hemmingsen, Oliver A. J. Hervir, and Stephen G. Dale

J. Chem. Phys. 156, 014106 (2022)

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Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing 

Brandon Eskridge, Henry Krakauer, Hao Shi, and Shiwei Zhang

J. Chem. Phys. 156, 014107 (2022)

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A hybrid coupled cluster–machine learning algorithm: Development of various regression models and benchmark applications 

Valay Agarawal, Samrendra Roy, Kapil K. Shrawankar, Mayank Ghogale, S. Bharathi, Anchal Yadav, and Rahul Maitra

J. Chem. Phys. 156, 014109 (2022)

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A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark 

Soumi Haldar, Tamoghna Mukhopadhyay, and Achintya Kumar Dutta

J. Chem. Phys. 156, 014110 (2022)

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Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations 

Benjamin G. Janesko

J. Chem. Phys. 156, 014111 (2022)

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NNAIMQ: A neural network model for predicting QTAIM charges 

Miguel Gallegos, José Manuel Guevara-Vela, and Ángel Martín Pendás

J. Chem. Phys. 156, 014112 (2022)

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Accurate scaling functions of the scaled Schrödinger equation 

Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa

J. Chem. Phys. 156, 014113 (2022)

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Superscalability of the random batch Ewald method 

Jiuyang Liang, Pan Tan, Yue Zhao, Lei Li, Shi Jin, Liang Hong, and Zhenli Xu

J. Chem. Phys. 156, 014114 (2022)

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Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties 

Jigyasa Nigam, Michael J. Willatt, and Michele Ceriotti

J. Chem. Phys. 156, 014115 (2022)

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Thermodynamics of concentration vs flux control in chemical reaction networks 

Francesco Avanzini, and Massimiliano Esposito

J. Chem. Phys. 156, 014116 (2022)

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Monitoring tautomerization of single hypericin molecules in a tunable optical λ/2 microcavity   

Liangxuan Wang, Quan Liu, Frank Wackenhut, Marc Brecht, Pierre-Michel Adam, Johannes Gierschner, and Alfred J. Meixner

J. Chem. Phys. 156, 014203 (2022)

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Cryo infrared spectroscopy of N2 adsorption onto bimetallic rhodium–iron clusters in isolation   

Matthias P. Klein, Amelie A. Ehrhard, Maximilian E. Huber, Annika Straßner, Daniela V. Fries, Sebastian Dillinger, Jennifer Mohrbach, and Gereon Niedner-Schatteburg

J. Chem. Phys. 156, 014302 (2022)

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Path integral simulations of confined parahydrogen molecules within clathrate hydrates: Merging low temperature dynamics with the zero-temperature limit 

Matthew Schmidt, Jayme Millar, and Pierre-Nicholas Roy

J. Chem. Phys. 156, 014303 (2022)

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Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye 

Ysmailyn Siqueira, Marcelo L. Lyra, Tárcius N. Ramos, Benoît Champagne, and Vinícius Manzoni

J. Chem. Phys. 156, 014305 (2022)

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Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods 

Prakash Mishra, Yoh Yamamoto, J. Karl Johnson, Koblar A. Jackson, Rajendra R. Zope, and Tunna Baruah

J. Chem. Phys. 156, 014306 (2022)

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Electronic structure of the solvated benzene radical anion   

Krystof Brezina, Vojtech Kostal, Pavel Jungwirth, and Ondrej Marsalek

J. Chem. Phys. 156, 014501 (2022)

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Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation 

Ujjwal Kumar Nandi, Palak Patel, Mohd Moid, Manoj Kumar Nandi, Shiladitya Sengupta, Smarajit Karmakar, Prabal K. Maiti, Chandan Dasgupta, and Sarika Maitra Bhattacharyya

J. Chem. Phys. 156, 014503 (2022)

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On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system 

P. Montero de Hijes, and C. Vega

J. Chem. Phys. 156, 014505 (2022)

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Substitutional alkaline earth metals delay nonradiative charge recombination in CH3NH3PbI3 perovskite: A time-domain study 

Lu Qiao, and Run Long

J. Chem. Phys. 156, 014702 (2022)

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Hydrodynamic slip of alkali chloride solutions in uncharged graphene nanochannels 

Amith Kunhunni, Sridhar Kumar Kannam, Sarith P. Sathian, B. D. Todd, and P. J. Daivis

J. Chem. Phys. 156, 014704 (2022)

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Interfacial water asymmetry at ideal electrochemical interfaces 

Abhishek Shandilya, Kathleen Schwarz, and Ravishankar Sundararaman

J. Chem. Phys. 156, 014705 (2022)

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Density functional theory of alkali metals at the IL/graphene electrochemical interface 

H. Montes-Campos, A. Rivera-Pousa, and T. Méndez-Morales

J. Chem. Phys. 156, 014706 (2022)

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A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3 

Daniel Staros, Guoxiang Hu, Juha Tiihonen, Ravindra Nanguneri, Jaron Krogel, M. Chandler Bennett, Olle Heinonen, Panchapakesan Ganesh, and Brenda Rubenstein

J. Chem. Phys. 156, 014707 (2022)

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Integral equation models for solvent in macromolecular crystals   

Jonathon G. Gray, George M. Giambaşu, David A. Case, and Tyler Luchko

J. Chem. Phys. 156, 014801 (2022)

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Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method   

Kengo Takemoto, Yoshiki Ishii, Hitoshi Washizu, Kang Kim, and Nobuyuki Matubayasi

J. Chem. Phys. 156, 014901 (2022)

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Multi-scale modeling of ionic electrospray emission   

Jeffrey Asher, Ziyu Huang, Chen Cui, and Joseph Wang

Journal of Applied Physics 131, 014902 (2022)

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Interaction potential for coarse-grained models of bottlebrush polymers 

Tianyuan Pan, Sarit Dutta, and Charles E. Sing

J. Chem. Phys. 156, 014903 (2022)

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Modeling the cholesteric pitch of apolar cellulose nanocrystal suspensions using a chiral hard-bundle model 

Massimiliano Chiappini, Simone Dussi, Bruno Frka-Petesic, Silvia Vignolini, and Marjolein Dijkstra

J. Chem. Phys. 156, 014904 (2022)

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Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model   

Daniel Nilsson, Behruz Bozorg, Sandipan Mohanty, Bo Söderberg, and Anders Irbäck

J. Chem. Phys. 156, 015101 (2022)

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Quasi-harmonic theory for phonon thermal boundary conductance at high temperatures   

Patrick E. Hopkins, John A. Tomko, and Ashutosh Giri

Journal of Applied Physics 131, 015101 (2022)

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Accelerated design for elastocaloric performance in NiTi-based alloys through machine learning 

Xiaohua Tian, Qiu Zhao, Kun Zhang, Hongxing Li, Binglun Han, Dingding Shi, Liwen Zhou, Tianyou Ma, Cheng Wang, Qinlong Wen, and Changlong Tan

Journal of Applied Physics 131, 015104 (2022)

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Exploring optoelectronic properties of C-doped GaAs for photocathode application from first-principles calculation   

Xin Guo, Feng Shi, Yijun Zhang, Ruoyu Zhang, and Hongjin Qiu

AIP Advances 12, 015106 (2022)

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