Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2021 Quantum Chemistry My Settings Deep perceptual embeddings for unlabelled animal sound events    Veronica Morfi, Robert F. Lachlan, and Dan Stowell The Journal of the Acoustical Society of America 150, 2 (2021) Read the article → Machine-learning-assisted modeling  By integrating artificial intelligence algorithms and physics-based simulations, researchers are developing new models that are both reliable and interpretable. Weinan E, Jiequn Han, and Linfeng Zhang Physics Today 74, 36 (2021) Read the article → Quantum phase transitions in frustrated 1D Heisenberg spin systems  V. O. Cheranovskii, V. V. Slavin, and D. J. Klein Low Temperature Physics 47, 443 (2021) Read the article → On the energy spectrum and thermodynamics of decorated quasi-one-dimensional magnetic systems with uniaxial anisotropy  E. V. Ezerskaya Low Temperature Physics 47, 473 (2021) Read the article → Ising model on a body-centered cubic lattice with competing exchange interactions in strong magnetic fields  K. S. Murtazaev, A. K. Murtazaev, M. K. Ramazanov, M. A. Magomedov, and A. A. Murtazaeva Low Temperature Physics 47, 478 (2021) Read the article → Spin wave propagation through the interface between two ferromagnets without/with Dzyaloshinskii–Moriya interaction  Yu. Gorobets, O. Gorobets, I. Tiukavkina, and R. Gerasimenko Low Temperature Physics 47, 493 (2021) Read the article → Interatomic interaction within a 4He−4He dimer with mobile nuclei  K. A. Chishko Low Temperature Physics 47, 507 (2021) Read the article → Rheology based estimates of self- and collective diffusivities in viscous liquids  C. Gainaru, S. Ahlmann, L. S. Röwekamp, K. Moch, S. P. Bierwirth, and R. Böhmer J. Chem. Phys. 155, 011101 (2021) Read the article → Sputtering of surfaces by ion irradiation: A comparison of molecular dynamics and binary collision approximation models to laboratory measurements    Liam S. Morrissey, Orenthal J. Tucker, Rosemary M. Killen, Sam Nakhla, and Daniel W. Savin Journal of Applied Physics 130, 013302 (2021) Read the article → Critical phenomena of the layered ferrimagnet Mn3Si2Te6 following proton irradiation  Rubyann Olmos, Jose A. Delgado, Hector Iturriaga, Luis M. Martinez, Christian L. Saiz, L. Shao, Y. Liu, C. Petrovic, and Srinivasa R. Singamaneni Journal of Applied Physics 130, 013902 (2021) Read the article → Exploration of interlacing and avoided crossings in a manifold of potential energy curves by a unitary group adapted state specific multi-reference perturbation theory (UGA-SSMRPT)  Dibyajyoti Chakravarti, Koustav Hazra, Riya Kayal, Sudip Sasmal, and Debashis Mukherjee J. Chem. Phys. 155, 014101 (2021) Read the article → Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone  Mario Bracker, Christel M. Marian, and Martin Kleinschmidt J. Chem. Phys. 155, 014102 (2021) Read the article → Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF  Adam Grofe, Jiali Gao, and Xiaosong Li J. Chem. Phys. 155, 014103 (2021) Read the article → An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark  Soumi Haldar, and Achintya Kumar Dutta J. Chem. Phys. 155, 014105 (2021) Read the article → Toward quantitative electronic structure in small gold nanoclusters  Jonathan W. Fagan, K. L. Dimuthu M. Weerawardene, Anthony Cirri, Christine M. Aikens, and Christopher J. Johnson J. Chem. Phys. 155, 014301 (2021) Read the article → Electronic and geometric structure of cationic and neutral chromium and molybdenum ammonia complexes  Benjamin A. Jackson, and Evangelos Miliordos J. Chem. Phys. 155, 014303 (2021) Read the article → Binding of noble gas atoms by superhalogens  Hong Fang, Deepika Deepika, and Puru Jena J. Chem. Phys. 155, 014304 (2021) Read the article → Bi(III) halometallate ionic liquids: Interactions and speciation  Rebecca Rowe, Kevin R. J. Lovelock, and Patricia A. Hunt J. Chem. Phys. 155, 014501 (2021) Read the article → Substituted 2D Janus WSSe monolayers as efficient nanosensor toward toxic gases  Surinder Pal Kaur, Tanveer Hussain, and T. J. Dhilip Kumar Journal of Applied Physics 130, 014501 (2021) Read the article → Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures  Zhao Li, Benjamin J. Bucior, Haoyuan Chen, Maciej Haranczyk, J. Ilja Siepmann, and Randall Q. Snurr J. Chem. Phys. 155, 014701 (2021) Read the article → The stress in a dispersion of mutually polarizable spheres    K. M. Reed, and J. W. Swan J. Chem. Phys. 155, 014903 (2021) Read the article → Energetics of boron near tungsten surfaces: A first-principles study  L. Yang, and B. D. Wirth Journal of Applied Physics 130, 015101 (2021) Read the article → Anisotropic diffusion of membrane proteins at experimental timescales  Matti Javanainen, Hector Martinez-Seara, Christopher V. Kelly, Pavel Jungwirth, and Balázs Fábián J. Chem. Phys. 155, 015102 (2021) Read the article → Nb-doped ZrxSn1−xO2: Experimental and first-principles study  Pan Ye, Mingkai Li, Wang Fu, Haoran Wei, Wentao E, Xinglin Xiao, and Yunbin He Journal of Applied Physics 130, 015702 (2021) Read the article → DFT+U calculation in determining structural and electronic properties of YBa2Cu3O7-δ  Siti Fatimah Saipuddin, Azhan Hashim, Mohd Hazrie Samat, Nurbaisyatul Ermiza Suhaimi, and Mohamad Fariz Mohamad Taib AIP Conference Proceedings 2368, 040001 (2021) Read the article → X-ray and electron spectroscopy of (photo)electrocatalysts: Understanding activity through electronic structure and adsorbate coverage  Oliver Quinn Carvalho, Ethan J. Crumlin, and Kelsey A. Stoerzinger Journal of Vacuum Science & Technology A 39, 040802 (2021) Read the article → Determining valence band offsets in heterojunctions using a single core-level x-ray photoelectron spectrum      Le Wang, Yingge Du, and Scott A. Chambers Journal of Vacuum Science & Technology A 39, 043208 (2021) Read the article → Coalescence and splashing threshold for head-on collisions of liquid metal nanodroplets  Paul L. Barclay, and Duan Z. Zhang Physics of Fluids 33, 062014 (2021) Read the article → Damping of piston mode resonance between two fixed boxes  Lei Tan, Liang Cheng, and Tomoki Ikoma Physics of Fluids 33, 062117 (2021) Read the article → Synergism of dynamics of tetrahedral hydrogen bonds of liquid water  Alexander Kholmanskiy Physics of Fluids 33, 067120 (2021) Read the article → Studying spin–charge conversion using terahertz pulses    Liang Cheng, Ziqi Li, Daming Zhao, and Elbert E. M. Chia APL Materials 9, 070902 (2021) Read the article → Enhancement of spin-to-charge conversion efficiency in topological insulators by interface engineering    Haoran He, Lixuan Tai, Di Wu, Hao Wu, Armin Razavi, Kin Wong, Yuxiang Liu, and Kang L. Wang APL Materials 9, 071104 (2021) Read the article → An ion trap apparatus with high optical access in multiple directions  Ran He, Jin-Ming Cui, Rui-Rui Li, Zhong-Hua Qian, Yan Chen, Ming-Zhong Ai, Yun-Feng Huang, Chuan-Feng Li, and Guang-Can Guo Review of Scientific Instruments 92, 073201 (2021) Read the article → Deep learning-based statistical noise reduction for multidimensional spectral data  Younsik Kim, Dongjin Oh, Soonsang Huh, Dongjoon Song, Sunbeom Jeong, Junyoung Kwon, Minsoo Kim, Donghan Kim, Hanyoung Ryu, Jongkeun Jung, Wonshik Kyung, Byungmin Sohn, Suyoung Lee, Jounghoon Hyun, Yeonghoon Lee, Yeongkwan Kim, and Changyoung Kim Review of Scientific Instruments 92, 073901 (2021) Read the article → Continuous tunable lateral magnetic anisotropy in La0.67Ca0.33MnO3/SrRuO3 superlattices by stacking period-modulation    Lili Qu, Da Lan, Kexuan Zhang, Enda Hua, Binghui Ge, Liqiang Xu, Feng Jin, Guanyin Gao, Lingfei Wang, and Wenbin Wu AIP Advances 11, 075001 (2021) Read the article → Resonant-type inertial impact piezoelectric motor based on a cam locking mechanism  Liangguo He, Guangjie Gao, Yan Kan, Sai Hao, Xinyu Li, Xinfang Ge, Jian Chen, and Weijie Chang Review of Scientific Instruments 92, 075001 (2021) Read the article → Multiple order spin-wave resonance in composition gradient sputtering FeCoB thin films    Shuai Du, Meihong Liu, Fanghzou Wang, Qiuyue Li, Xiaoqi Ma, Xinfang Guo, Xiaowen Chen, Jing Yu, Yawen Song, Jie Xu, Shandong Li, and Derang Cao AIP Advances 11, 075207 (2021) Read the article → Unveiling the thermal-induced molecular dynamics in fluids: A graph-based heat flow analysis  S. Sankararaman Physics of Fluids 33, 077101 (2021) Read the article → The metal–insulator phase change in vanadium dioxide and its applications  Haichang Lu, Stewart Clark, Yuzheng Guo, and John Robertson Journal of Applied Physics 129, 240902 (2021) Read the article → Molecular vibrational frequencies from analytic Hessian of constrained nuclear–electronic orbital density functional theory  Xi Xu, and Yang Yang J. Chem. Phys. 154, 244110 (2021) Read the article → An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices  Jie Liu, Zhenyu Li, and Jinlong Yang J. Chem. Phys. 154, 244112 (2021) Read the article → The relativistic effects on the methane activation by gold(I) cations  Régis T. Santiago, Rafael M. Vichietti, Francisco B. C. Machado, and Roberto L. A. Haiduke J. Chem. Phys. 154, 244113 (2021) Read the article → Data-driven equation for drug–membrane permeability across drugs and membranes    Arghya Dutta, Jilles Vreeken, Luca M. Ghiringhelli, and Tristan Bereau J. Chem. Phys. 154, 244114 (2021) Read the article → First principles reactive simulation for equation of state prediction  Ryan B. Jadrich, Christopher Ticknor, and Jeffery A. Leiding J. Chem. Phys. 154, 244307 (2021) Read the article → An Au2S network model for exploring the structural origin, evolution, and two-electron (2e−) reduction growth mechanism of Aun(SR)m clusters  Pu Wang, Jiao Peng, and Yong Pei J. Chem. Phys. 154, 244308 (2021) Read the article → Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy—Structure of a five-membered heterocycle containing a third-row atom  Vanessa L. Orr, Yotaro Ichikawa, Aatmik R. Patel, Samuel M. Kougias, Kaori Kobayashi, John F. Stanton, Brian J. Esselman, R. Claude Woods, and Robert J. McMahon J. Chem. Phys. 154, 244310 (2021) Read the article → High-quality, temperature-dependent terahertz spectroscopy of single crystalline L-alanine: Experiment and density-functional theory  T. J. Sanders, J. L. Allen, J. Horvat, and R. A. Lewis J. Chem. Phys. 154, 244311 (2021) Read the article → Adsorption of gas molecules on Co-doped SnO2 (110): First-principles investigation  Long Lin, Ruixin Chen, Jingtao Huang, Linghao Zhu, Pengtao Wang, Longbin Yan, Mengsi Lou, Yujin Chen, Hualong Tao, and Zhanying Zhang Journal of Applied Physics 129, 244504 (2021) Read the article → Crystal nucleation in colloidal rod suspensions: The effect of depletant size  Jared A. Wood, Yawei Liu, and Asaph Widmer-Cooper J. Chem. Phys. 154, 244505 (2021) Read the article → Characterization and efficient Monte Carlo sampling of disordered microphases  Mingyuan Zheng, and Patrick Charbonneau J. Chem. Phys. 154, 244506 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! 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