APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

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Applications of density functional theory and machine learning in nanomaterials: A review by Nangamso Nathaniel Nyangiwe

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Exploration of the effect of ultrasound treatment on starch-theanine-EGCG complexes based on multi-scale structure and prediction of the interaction by density functional theory ca... by Zongwei Hao, Huijun Sun, Xinran Liu, Yixuan Xu, Jiameng Wang, Hui Xu, Zhongyun Zhao, Zongjun Wu, Mingming Zheng, Yibin Zhou, Zhenyu Yu

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First-Principles Study of Optical Aspects of Penta-Graphene and T-Carbon under External Stress and Hydrostatic Pressure by Hamidreza Alborznia

Subjects: “…density functional theory (dft)…”
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Charge transfer complexes: a review survey by Vahideh Hadigheh Rezvan

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An Efficient Boron Source Activation Strategy for the Low-Temperature Synthesis of Boron Nitride Nanotubes by Ying Wang, Kai Zhang, Liping Ding, Liyun Wu, E Songfeng, Qian He, Nanyang Wang, Hui Zuo, Zhengyang Zhou, Feng Ding, Yue Hu, Jin Zhang, Yagang Yao

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Mitigation of sulfide adsorption in natural gas by silanized stainless steel: insights from density functional theory by Huadong Zhu, Li Zhou, Pu Zhang, Ahmad Umar, Sotirios Baskoutas, Wen Zeng

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Adsorption Mechanism and Electronic Behavior of Pd- and Pt-Modified SnS₂ in Detection and Adsorption of Characteristic Gases for Oil by Yulin Yan, Tianmei Sun, Shaopeng Xu, Fan Yu

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Understanding stability and reactivity of transition metal single-atoms on graphene by Wesley Oliveira Morais, João Paulo Cerqueira Felix, Gabriel Reynald da Silva, Carlos Maciel de Oliveira Bastos, Alexandre C. Dias, Efracio Mamani Flores, Celso R. C. Rêgo, Vinícius da Silva Ramos de Sousa, Diego Guedes-Sobrinho, Maurício J. Piotrowski

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Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

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Comparative study of defects in graphene flake grown on amorphous and crystalline copper surfaces by Laura Arango-Tabares, Julian D Correa, Olga Lopez-Acevedo

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Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches by Hina Manzoor, Muhammad Umer Khan, Raima Rehman, Chaudhry Ahmed Shabbir, Muhammad Ikram Ullah, Heba Bassiony Ghanem, Ayman Ali Mohammed Alameen, Muhammad Arshad Javed, Qurban Ali, Nazima Haider

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Hexagonal supertetrahedral gallium: a cluster-based three-dimensional topological metal by Yuanze Song, Ting Zhang, Weizhen Meng, Jing Wang, Ying Liu

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DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug by Kaynat Akhtar, Sehrish Sarfaraz, Muhammad Yar, Malai Haniti Sheikh Abdul Hamid, Nadeem S. Sheikh, Khurshid Ayub

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Frequencies of normal vibrations of oxygen complexes on silicon (111) face by M. I. Terebinska, V. V. Lobanov, A. G. Grebenyuk

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Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb2SeX6(X=Cl,Br): a DFT study by A. A. Yahaya, W. A. Yahya, I. A. Rahmon

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In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment by A. Marta Navarro-Cuñado, María J. Tapia, Sergio de-la-Huerta-Sainz, Alberto Gutiérrez, Santiago Aparicio

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Precision Molecular Engineering of Alternating Donor–Acceptor Cycloparaphenylenes: Multidimensional Optoelectronic Response and Chirality Modulation via Polarization-Driven Charge... by Danmei Zhu, Xinwen Gai, Yi Zou, Ying Jin, Jingang Wang

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Computational insights into the electronic, chemical, and thermodynamic properties of borazine and its derivatives by S. Haque, M.A. Rahman, M.A.M. Islam, A. Hossain

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Review on atomistic and quantum mechanical simulation approaches in chemical mechanical planarization by Seokgyu Ryu, Murali Ramu, Patrick Joohyun Kim, Junghyun Choi, Kangchun Lee, Jihoon Seo

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