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May 2024

Quantum Chemistry

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Better batteries for cold weather 

Laura Fattaruso

Physics Today 77, 19–20 (2024)

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Facial emotion recognition using unconstrained minimum average correlation energy filter 

Debosmita Chakraborty,Pradipta Kr Banerjee

AIP Conf. Proc. 2915, 020003 (2024)

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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)

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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)

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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)

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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)

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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)

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Simulations of non-integer upconversion in resonant six-wave scattering   

A. Griffith,K. Qu,N. J. Fisch

Phys. Plasmas 31, 053102 (2024)

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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)

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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)

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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)

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Study on hydrogen desorption of ZrCoH3 promoted by doping Hf and Ti with DFT   

Youshan Yang

AIP Advances 14, 055001 (2024)

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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)

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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)

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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)

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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)

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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)

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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)

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First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy 

Arun K. Pal,Ayan Datta

J. Chem. Phys. 160, 164720 (2024)

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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)

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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)

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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)

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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)

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Metastable structures of cation vacancies in semiconducting oxides   

W. Beall Fowler,Michael Stavola,Andrew Venzie,Amanda Portoff

J. Appl. Phys. 135, 170901 (2024)

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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)

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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)

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Unleashing the power of artificial intelligence in phonon thermal transport: Current challenges and prospects   

Ming Hu

J. Appl. Phys. 135, 170904 (2024)

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: 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)

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APOST-3D: Chemical concepts from wavefunction analysis 

P. Salvador,E. Ramos-Cordoba,M. Montilla,L. Pujal,M. Gimferrer

J. Chem. Phys. 160, 172502 (2024)

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: 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)

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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)

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Energy decomposition analysis method using density matrix formulation 

Yueyang Zhang,Longxiang Yan,Wei Wu,Peifeng Su

J. Chem. Phys. 160, 174101 (2024)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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Measuring friction from simulations of folded graphene sheets 

Charlie M. Rawlins,Gareth A. Tribello

J. Chem. Phys. 160, 174112 (2024)

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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)

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Dual-level strategy for quantitative kinetics for the reaction between ethylene and hydroxyl radical 

Junxian Li,Bo Long

J. Chem. Phys. 160, 174301 (2024)

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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)

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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)

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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)

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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)

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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)

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