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February 2025

Quantum Chemistry

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Self-assembly of architected macromolecules: Bridging a gap between experiments and simulations 

Ji Woong Yu,Changsu Yoo,Suchan Cho,Myungeun Seo,YongJoo Kim

Chem. Phys. Rev. 6, 011303 (2025)

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Coherent magnon transport in a van der Waals antiferromagnet 

Jilei Chen,Rundong Yuan,Kanglin Yu,Xiaoyu Wang,Lutong Sheng,Jinlong Wang,Chensong Hua,Weichao Yu,Jiang Xiao,Song Liu,Dapeng Yu,Jean-Philippe Ansermet,Zhe Wang,Haiming Yu

Appl. Phys. Rev. 12, 011407 (2025)

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A terahertz-driven controllable water nanopump 

Qi-Lin Zhang (章其林),章其林,Yun-Jie Wang (王允杰),王允杰,Hui Yang (杨晖),杨晖,Yi-Fan Deng (邓一凡),邓一凡,Tian-Qi Wang (王天棋),王天棋,Rong-Yao Yang (杨荣瑶),杨荣瑶,Zhi Zhu (朱智),朱智

Physics of Fluids 37, 012031 (2025)

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Theoretical and computational study on structure, dynamics, and configurational entropy correlation in gold-silicon liquid 

Raj Kumar Patel,Arvind Singh,R. Lalneihpuii,Raj Kumar Mishra

Physics of Fluids 37, 013125 (2025)

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Outgassing reductions via quasi-isentropic ramp compression: A molecular dynamics study in a copper anode   

Y. M. Pokhrel,S. Portillo,R. P. Joshi

Phys. Plasmas 32, 013512 (2025)

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Statistical inference of collision frequencies from x-ray Thomson scattering spectra   

Thomas W. Hentschel,Alina Kononov,Andrew D. Baczewski,Stephanie B. Hansen

Phys. Plasmas 32, 013906 (2025)

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Study of a 2DOF bistable energy harvester with variable potential well for ultra-low frequency vibration energy harvesting 

Jun Chen,Mingjie Guan,Ziqiao Shen,Qingyuan Zhu,Yunbo Ning

Rev. Sci. Instrum. 96, 015006 (2025)

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Optical properties of 2D GeTe under strain: A DFT study   

O. Ruiz-Cigarrillo,G. Flores-Rangel,U. Zavala-Moran,J. Puebla,R. E. Balderas-Navarro,B. Mizaikoff

AIP Advances 15, 015135 (2025)

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Squeezed microwave and magnonic frequency combs   

A. Kani,M. Hatifi,J. Twamley

APL Quantum 2, 016112 (2025)

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The effect of protein binding on conformational stability and order of DNA duplex with Hoogsteen base pairing 

Kanika Kole,Aayatti Mallick Gupta,Jaydeb Chakrabarti

AIP Conf. Proc. 3198, 020005 (2025)

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Effect of Trisindoline 1 on CD44 and CD123 in cancer stem cell using in-silico method 

Putu Indrayuma Kamajaya,Awik Puji Dyah Nurhayati,Edwin Setiawan,Mardi Santoso

AIP Conf. Proc. 3186, 020006 (2025)

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The potential of specific weak mustard bioactive compounds (Nasturtium Montanum wall.) as an antipyretic agent against prostaglandin synthase 2 (PTGS2) target protein by in silico 

Dilla Anisa Ikhtira,Fatchur Rohman,Sri Rahayu Lestari

AIP Conf. Proc. 3186, 020011 (2025)

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Anti-Inflammatory potential of cat's whiskers leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study 

Rizqi Zidni Hidayati,Masruri Masruri,Widodo Widodo

AIP Conf. Proc. 3186, 020029 (2025)

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PEG-capped ZnS nano-crystals: Structural and optical properties 

Priya Chandra,K. S. Ojha

AIP Conf. Proc. 3198, 020042 (2025)

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Effect of minority composition in a binary glass forming liquid 

Sandeep Kushawah,Shubhanjali Pathak,Prasanth P. Jose

AIP Conf. Proc. 3198, 020050 (2025)

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Exploration of electronic and optical properties of chalcogenide perovskite materials AHfS3 (A = Ba, Sr) for light-emitting semiconductors: First-principles study 

Chethan Venkatesh,Sujith Chemmanchery Puthiyaveetil,Mahendra Madegowda

AIP Conf. Proc. 3198, 020070 (2025)

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Crystal structure, hirshfeld surface and computational nonlinear optical studies of isonicotinohydrazide derivative 

Keerthikumara Venkatesha,Ananda Swamynayka,Prashanth Kudige Nagaraj,Mahendra Madegowda

AIP Conf. Proc. 3198, 020072 (2025)

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Investigation of structural, electronic and elasto-mechanical properties of Quaternary Heusler alloy: GdTiYAl 

Deepika Jha,Shruti Sharma,Poorva Nayak,Sakshi Gautam,Bharti Gurunani,Danish Abdullah,Sukriti Ghosh,Dinesh C. Gupta

AIP Conf. Proc. 3198, 020074 (2025)

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Evaluation of simplified density functional B97-3C for the simulation of optoelectronic properties of biphenylyl/ thiophene derivative 

Saravanapriya Dhanapal,Pratik Haldar,Sreegowri V. Bhat,Arulkannan Kandhasamy,Periyasamy Angamuthu Praveen,Thangavel Kanagasekaran

AIP Conf. Proc. 3198, 020076 (2025)

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Electronic, mechanical and optical properties of 2D Cu2N monolayer 

Ramandeep Singh,Nidhi Verma,Poonam Chauhan,Ashok Kumar

AIP Conf. Proc. 3198, 020078 (2025)

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Elastic properties of bulk and nano gallium nitride in the presence of universal force field 

Dipan Kumar Das,Padmaja Patnaik,Santanu Kumar Nayak,Mandakini Barala

AIP Conf. Proc. 3198, 020079 (2025)

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Stacking independent robust thermoelectric behavior in magnetically coupled CrBr3/NbSe2/CrBr3 van der Waal heterostructure 

Anil Kumar Singh,Pritam Deb

AIP Conf. Proc. 3198, 020080 (2025)

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Ab initio investigation of dielectric functions of ZnS 

Nikhil Joshi,Shruti Jangir,Saloni Sharma,Vijay Maurya,K. B. Joshi

AIP Conf. Proc. 3198, 020081 (2025)

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Structural and electronic properties of TmAl3 intermetallic compound: A DFT study 

Veena Thakur,Gitanjali Pagare,Sadhna Singh

AIP Conf. Proc. 3198, 020082 (2025)

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First principles study of the adsorption of toxic heavy metals from aqueous solution on the surface of carbon fullerene (C20) for environmental remediation 

Harikrishnan Muthu,Saraswathi Muniyandi,Kannan Raman,Rajashabala Sundaram

AIP Conf. Proc. 3198, 020085 (2025)

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BN-DHQ graphene-like quantum dots: Structural and electronic properties 

Mukesh Singh,Alok Shukla

AIP Conf. Proc. 3198, 020086 (2025)

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Probing the structural, electronic, and transport properties of Cs2NaAmCl6 through DFT simulation methods 

Danish Abdullah,Sakshi Gautam,Bharti Gurunani,Poorva Nayak,Shruti Sharma,Dinesh C. Gupta

AIP Conf. Proc. 3198, 020103 (2025)

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DFT calculations on the structural, mechanical, electro-magnetic and transport properties of half-metallic CsPuO3 alloy 

Sakshi Gautam,Danish Abdullah,Poorva Nayak,Bharti Gurnani,Shruti Sharma,Sukriti Ghosh,Dinesh C. Gupta

AIP Conf. Proc. 3198, 020104 (2025)

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Synergistic exploration of structural, electronic, magnetic, and thermoelectric properties of BaMn4Ge12 

Poorva Nayak,Bharti Gurunani,Sakshi Gautam,Danish Abdullah,Shruti Sharma,Pankaj Srivastava,Dinesh C. Gupta

AIP Conf. Proc. 3198, 020105 (2025)

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First-principle investigations of structural, electronic, and thermoelectric properties of co-based semiconductor half-Heusler alloy 

Bharti Gurunani,Poorva Nayak,Danish Abdullah,Sakshi Gautam,Shruti Sharma,Sukruti Ghosh,Dinesh C. Gupta

AIP Conf. Proc. 3198, 020106 (2025)

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First-principles study of BiSF monolayer in energy conversion applications 

Poonam Chauhan,Jaspreet Singh,Ashok Kumar

AIP Conf. Proc. 3198, 020133 (2025)

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Tris-(8-hydroxyquinoline) aluminium (Alq3)/ZnO hybrid thin film based voltage controlled photodevice 

Joel K. Joseph,M. S. Abdul Azeez,Shivani Sahoo,Lavanya Thyda,Naresh Koppula,Suneetha Sana,Kuppusamy Thangaraju

AIP Conf. Proc. 3198, 020137 (2025)

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Nanoscale dielectric capacitor using T-graphene 

Harkishan Dua,Utpal Sarkar

AIP Conf. Proc. 3198, 020141 (2025)

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Synthesis and investigation of optical properties of amino functionalized graphene quantum dots thin film 

Adesh Kumar,Seema Azad,Subhash Chand

AIP Conf. Proc. 3198, 020143 (2025)

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First-principles study of Be-based two-dimensional materials and their commensurate heterostructure 

Nidhi Verma,Jaspreet Singh,Ashok Kumar

AIP Conf. Proc. 3198, 020144 (2025)

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Intrinsic material properties of two-dimensional Rb2Se monolayer via DFT simulations 

G. Sneha,R. D. Eithiraj

AIP Conf. Proc. 3198, 020149 (2025)

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Theoretical prediction of 2D Rb2O monolayer: A DFT study 

S. Chellaiya Thomas Rueshwin,R. D. Eithiraj

AIP Conf. Proc. 3198, 020150 (2025)

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Band structure and thermoelectric properties of topological insulator LiAuSe by first-principles study 

Aparna Dixit,Jisha Annie Abraham,Ramesh Sharma,S. K. Bhalla

AIP Conf. Proc. 3198, 020153 (2025)

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Accelerating discovery of vacancy ordered 18-Valence electron Half-Heusler compounds: A synergistic approach of machine learning and density functional theory 

S. Gowri Sankar,V. Amal Raj,Mukesh K. Choudhary,P. Ravindran

AIP Conf. Proc. 3198, 020156 (2025)

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Multiple manifestations of negative partial density of states 

Kanchan Meena,P. S. Deo

AIP Conf. Proc. 3198, 020159 (2025)

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Towards higher electro-optic response in AlScN 

Haochen Wang,Sai Mu,Chris G. Van de Walle

Appl. Phys. Lett. 126, 041901 (2025)

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Weak coupling of buckled germanene with high Fermi velocity on semiconducting Cu2Te 

Bo Li,Zhen Jiao,Ping Li,Yanlin Tao,Qin Liao,Shicheng Xu,Qiwei Tian,Chen Zhang,Li Zhang,Yuan Tian,Long-Jing Yin,Lijie Zhang,Zhihui Qin

Appl. Phys. Lett. 126, 041903 (2025)

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Nonradiative quenching of EPR signals in germanium-doped AlGaN: Evidence for DX-center formation 

Jason Forbus,Darshana Wickramaratne,John L. Lyons,M. E. Zvanut

Appl. Phys. Lett. 126, 042101 (2025)

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Room-temperature topological spin textures and magnetic-field-induced skyrmion-bimeron switching in FeSnN3 monolayer 

Qingyu Yan,Guannan Li,Bingwen Zhang,Benling Gao,Guang Song,Xiaokun Huang

Appl. Phys. Lett. 126, 042401 (2025)

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The interfacial trapped charge of quintuple-layers Al2O3 induced by point defect 

Xinli Wang,Zhentao Fu,Peng-Fei Liu,Bao-Tian Wang,Wen Yin

Appl. Phys. Lett. 126, 043504 (2025)

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Trace Yb doping-induced cationic vacancy clusters enhance thermoelectrics in P-type PbTe 

Xuanwei Zhao,Baoqin Fu,Ran Ang

Appl. Phys. Lett. 126, 043901 (2025)

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Electrochemical reduction for modulating spin state of nickel: A pathway to improved water and seawater oxidation 

Yu Shuai,Shucheng Liu,Tao Zhang,Yi Liu

Appl. Phys. Lett. 126, 043903 (2025)

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Spin-waves propagation along planar domain wall channels with perpendicular intersection   

Tingting Wang,Jiayi Ding,Qingwen Guan,Jianhua Li,Xinyue Zhou,Chen Zhao,Zhiming Dai

J. Appl. Phys. 137, 043906 (2025)

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Mn doped in SOD-BN: A half-metallic ferromagnet with high Curie temperature and large magnetic anisotropy   

Jiaqi Fu,Shuangxu Gao,Qiuying Du,Ruotong Zhang,Hui Yang,Yan Wang

J. Appl. Phys. 137, 043907 (2025)

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Correlation between ferroelectricity and torsional motion of acetyl groups in tris(4-acetylphenyl)amine observed by muon spin relaxation   

J. G. Nakamura,M. Hiraishi,H. Okabe,A. Koda,R. Kumai,F. L. Pratt,R. Kadono

J. Appl. Phys. 137, 044102 (2025)

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