Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert May 2024 Quantum Chemistry MY SETTINGS > Better batteries for cold weather  Laura Fattaruso Physics Today 77, 19–20 (2024) Read the article → Facial emotion recognition using unconstrained minimum average correlation energy filter  Debosmita Chakraborty,Pradipta Kr Banerjee AIP Conf. Proc. 2915, 020003 (2024) Read the article → Theoretical exploration of the effects of germanium substitution on armchair single-walled carbon nanotubes  Rifqa F. AL-Sabbagh,Mohammed A. Al-Kaabi,Nibras Mossa Umran,Qasim Hassan Ubaid AIP Conf. Proc. 3091, 030007 (2024) Read the article → First-principles study of superconducting transition temperature of niobium and vanadium as a function of pressure    Himal Oli,Bibek Acharya,Narayan Prasad Adhikari AIP Advances 14, 045246 (2024) Read the article → In-plane gate induced transition asymmetry of spin-resolved Landau levels in InAs-based quantum wells    Olivio Chiatti,Johannes Boy,Christian Heyn,Wolfgang Hansen,Saskia F. Fischer APL Mater. 12, 051107 (2024) Read the article → Effect of bonding description and strain regulation on the conductive transition of Bi semimetal    Xing-Yu Yang,Jia-Ying Cao,Xiao-hang Ma,Shi-Hao Ren,Yong-Li Liu,F. S. Meng,Yang Qi APL Mater. 12, 051108 (2024) Read the article → Review of the second charged-particle transport coefficient code comparison workshop    Lucas J. Stanek,Alina Kononov,Stephanie B. Hansen,Brian M. Haines,S. X. Hu,Patrick F. Knapp,Michael S. Murillo,Liam G. Stanton,Heather D. Whitley,Scott D. Baalrud,Lucas J. Babati,Andrew D. Baczewski,Mandy Bethkenhagen,Augustin Blanchet,Raymond C. Clay, III,Kyle R. Cochrane,Lee A. Collins,Amanda Dumi,Gerald Faussurier,Martin French,Zachary A. Johnson,Valentin V. Karasiev,Shashikant Kumar,Meghan K. Lentz,Cody A. Melton,Katarina A. Nichols,George M. Petrov,Vanina Recoules,Ronald Redmer,Gerd Röpke,Maximilian Schörner,Nathaniel R. Shaffer,Vidushi Sharma,Luciano G. Silvestri,François Soubiran,Phanish Suryanarayana,Mikael Tacu,Joshua P. Townsend,Alexander J. White Phys. Plasmas 31, 052104 (2024) Read the article → Simulations of non-integer upconversion in resonant six-wave scattering    A. Griffith,K. Qu,N. J. Fisch Phys. Plasmas 31, 053102 (2024) Read the article → Micro-macro consistency in multiscale modeling: Score-based model assisted sampling of fast/slow dynamical systems  E. R. Crabtree,J. M. Bello-Rivas,I. G. Kevrekidis Chaos 34, 053110 (2024) Read the article → Mean force emission theory for classical bremsstrahlung in strongly coupled plasmas    J. P. Kinney,H. J. LeFevre,C. C. Kuranz,S. D. Baalrud Phys. Plasmas 31, 053302 (2024) Read the article → Dynamics of the surface growth resulted from sedimentation of spheres in a Hele–Shaw cell containing a low-viscosity fluid  Vahideh Sardari,Fatemeh Safari,Maniya Maleki Physics of Fluids 36, 053303 (2024) Read the article → Study on hydrogen desorption of ZrCoH3 promoted by doping Hf and Ti with DFT    Youshan Yang AIP Advances 14, 055001 (2024) Read the article → The influence of point defects on the electronic structures and optical properties of 3C-SiC    Ye Zhang,Shangting Jiang,Ye Li,Changchang Chen,Zhiyong Chen,Xinlin Wang AIP Advances 14, 055009 (2024) Read the article → An investigation of self-interstitial diffusion in α-zirconium by an on-the-fly machine learning force field    Tan Shi,Wenlong Liu,Chen Zhang,Sixin Lyu,Zhipeng Sun,Qing Peng,Yuanming Li,Fanqiang Meng,Chuanbao Tang,Chenyang Lu AIP Advances 14, 055010 (2024) Read the article → First-principles calculation of P-type Mg3Sb2 thermoelectric performance modification by Ge and Si doping    Chengjiang Wang,Zhenghao Wang,Yifu Yang,Ke Zhang,Feifan Wang AIP Advances 14, 055101 (2024) Read the article → Interoperable workflows by exchanging grid-based data between quantum-chemical program packages    Kevin Focke,Matteo De Santis,Mario Wolter,Jessica A. Martinez B,Valérie Vallet,André Severo Pereira Gomes,Małgorzata Olejniczak,Christoph R. Jacob J. Chem. Phys. 160, 162503 (2024) Read the article → Formation of the oxyl's potential energy surface by the spectral kinetics of a vibrational mode  James Stewart,Paul Zayka,Christen Courter,Tanja Cuk J. Chem. Phys. 160, 164202 (2024) Read the article → Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level  V. K. Jaiswal,F. Montorsi,F. Aleotti,F. Segatta,Daniel Keefer,Shaul Mukamel,A. Nenov,I. Conti,M. Garavelli J. Chem. Phys. 160, 164316 (2024) Read the article → First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy  Arun K. Pal,Ayan Datta J. Chem. Phys. 160, 164720 (2024) Read the article → Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate  S. Blazquez,J. Algaba,J. M. Míguez,C. Vega,F. J. Blas,M. M. Conde J. Chem. Phys. 160, 164721 (2024) Read the article → Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate  J. Algaba,S. Blazquez,E. Feria,J. M. Míguez,M. M. Conde,F. J. Blas J. Chem. Phys. 160, 164722 (2024) Read the article → Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates  J. Algaba,S. Blazquez,J. M. Míguez,M. M. Conde,F. J. Blas J. Chem. Phys. 160, 164723 (2024) Read the article → Elastic and inelastic phonon scattering effects on thermal conductance across Au/graphene/Au interface    Weiyu Chen,Quan Zhou,Quan Han,Chenhan Liu,Xinchi Jiang,Yunfeng Gu,Gensheng Wu,Yan Zhang,Zhiyong Wei,Yunfei Chen J. Appl. Phys. 135, 165107 (2024) Read the article → Metastable structures of cation vacancies in semiconducting oxides    W. Beall Fowler,Michael Stavola,Andrew Venzie,Amanda Portoff J. Appl. Phys. 135, 170901 (2024) Read the article → Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials    Amir Omranpour,Pablo Montero De Hijes,Jörg Behler,Christoph Dellago J. Chem. Phys. 160, 170901 (2024) Read the article → Theoretical modeling of defect diffusion in wide bandgap semiconductors    Ylva Knausgård Hommedal,Marianne Etzelmüller Bathen,Vilde Mari Reinertsen,Klaus Magnus Johansen,Lasse Vines,Ymir Kalmann Frodason J. Appl. Phys. 135, 170902 (2024) Read the article → Unleashing the power of artificial intelligence in phonon thermal transport: Current challenges and prospects    Ming Hu J. Appl. Phys. 135, 170904 (2024) Read the article → : A program for calculating the long-range interaction energy between two monomers in their non-degenerate states  Yipeng Yu,Dongzheng Yang,Xixi Hu,Daiqian Xie J. Chem. Phys. 160, 172501 (2024) Read the article → APOST-3D: Chemical concepts from wavefunction analysis  P. Salvador,E. Ramos-Cordoba,M. Montilla,L. Pujal,M. Gimferrer J. Chem. Phys. 160, 172502 (2024) Read the article → : A Python library for molecular integration, interpolation, differentiation, and more  Alireza Tehrani,Xiaotian Derrick Yang,Marco Martínez-González,Leila Pujal,Raymundo Hernández-Esparza,Matthew Chan,Esteban Vöhringer-Martinez,Toon Verstraelen,Paul W. Ayers,Farnaz Heidar-Zadeh J. Chem. Phys. 160, 172503 (2024) Read the article → Stress-induced phase stability and optoelectronic property changes in cesium lead halide perovskites    Jiayao Ju,Jianlin Chen,Wei Zhao,Jintao He,Zhuoyin Peng,Jian Chen J. Appl. Phys. 135, 173101 (2024) Read the article → Energy decomposition analysis method using density matrix formulation  Yueyang Zhang,Longxiang Yan,Wei Wu,Peifeng Su J. Chem. Phys. 160, 174101 (2024) Read the article → Fundamental equation of state for mixtures of nitrogen, oxygen, and argon based on molecular simulation data  Monika Thol,Sven Michael Pohl,Denis Saric,Roland Span,Jadran Vrabec J. Chem. Phys. 160, 174102 (2024) Read the article → Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP  Jorge Nochebuena,Andrew C. Simmonett,G. Andrés Cisneros J. Chem. Phys. 160, 174103 (2024) Read the article → Simple and efficient methods for local structural analysis in polydisperse hard disk systems  Daigo Mugita,Kazuyoshi Souno,Hiroaki Koyama,Taisei Nakamura,Masaharu Isobe J. Chem. Phys. 160, 174104 (2024) Read the article → Generic low-density corrections to the equation of state of chain molecules with repulsive intermolecular forces  Thijs van Westen,Philipp Rehner,Thijs J. H. Vlugt,Joachim Gross J. Chem. Phys. 160, 174105 (2024) Read the article → Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels  Dávid Vrška,Michal Pitoňák,Tomáš Bučko J. Chem. Phys. 160, 174106 (2024) Read the article → Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)- surface reconstruction  Florian Brix,Mads-Peter Verner Christiansen,Bjørk Hammer J. Chem. Phys. 160, 174107 (2024) Read the article → Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules  Melissa K. Meinel,Florian Müller-Plathe J. Chem. Phys. 160, 174108 (2024) Read the article → Deep learning path-like collective variable for enhanced sampling molecular dynamics    Thorben Fröhlking,Luigi Bonati,Valerio Rizzi,Francesco Luigi Gervasio J. Chem. Phys. 160, 174109 (2024) Read the article → Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach  Kazushi Okada,Takuma Kikutsuji,Kei-ichi Okazaki,Toshifumi Mori,Kang Kim,Nobuyuki Matubayasi J. Chem. Phys. 160, 174110 (2024) Read the article → A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions  Susumu Okazaki J. Chem. Phys. 160, 174111 (2024) Read the article → Measuring friction from simulations of folded graphene sheets  Charlie M. Rawlins,Gareth A. Tribello J. Chem. Phys. 160, 174112 (2024) Read the article → Semiclassical approaches to perturbative time-convolution and time-convolutionless quantum master equations for electronic transitions in multistate systems  Xiang Sun,Zengkui Liu J. Chem. Phys. 160, 174113 (2024) Read the article → Dual-level strategy for quantitative kinetics for the reaction between ethylene and hydroxyl radical  Junxian Li,Bo Long J. Chem. Phys. 160, 174301 (2024) Read the article → Thermoelectric properties and thermal transport in two-dimensional GaInSe3 and GaInTe3 monolayers: A first-principles study    Himanshu Nautiyal,Paolo Scardi J. Appl. Phys. 135, 174301 (2024) Read the article → Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancement  Murugesan Panneerselvam,Reshma Rensil Francis,Singaravel Nathiya,Rajadurai Vijay Solomon,Madhavan Jaccob,Luciano T. Costa J. Chem. Phys. 160, 174302 (2024) Read the article → Thermoelectric properties of undoped and Bi-doped GeS monolayers: A first-principles study    H. Yang,H. L. Shi,Q. Z. Han,J. Yang,Y. H. Ren,Y. H. Zhao,L. J. Gong,Q. H. Liu,L. J. Shi,Z. T. Jiang J. Appl. Phys. 135, 174302 (2024) Read the article → Bond-selective effect for the dissociative chemisorption of HOD on the Ni(100) surface revealed at the full-dimensional quantum dynamical level  Tianhui Liu,Bina Fu,Dong H. Zhang J. Chem. Phys. 160, 174303 (2024) Read the article → Writing and reading magnetization states via strain in Fe3GaTe2/h-BN/MnBi2Te4 junction    Li Deng,Xiang Yin,Junwei Tong,Yanzhao Wu,Fubo Tian,Xianmin Zhang J. Appl. Phys. 135, 174303 (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. 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