Superior Title: Molecules; Volume 28; Issue 12; Pages: 4620
Subject Terms: citalopram, photodegradation, conversion products, time-dependent density functional theory, density functional theory
Subject Geographic: agris
File Description: application/pdf
Relation: Photochemistry; https://dx.doi.org/10.3390/molecules28124620
Availability: https://doi.org/10.3390/molecules28124620
Authors: Moises A. Rojas, John Amalraj, Leonardo S. Santos
Superior Title: Polymers; Volume 15; Issue 16; Pages: 3370
Subject Terms: biopolymers, hydrogels, silver nanoparticles, antibacterial agents, density functional theory
File Description: application/pdf
Relation: Biomacromolecules, Biobased and Biodegradable Polymers; https://dx.doi.org/10.3390/polym15163370
Availability: https://doi.org/10.3390/polym15163370
Authors: Linkun Zhang, Hong Chen, Zhipeng Wang, Li Ma, Pingying Tang
Superior Title: Metals ; Volume 13 ; Issue 9 ; Pages: 1547
Subject Terms: FeTi alloy, hydrogen storage, density functional theory, mechanical properties, energy factor, high pressure
File Description: application/pdf
Relation: Metallic Functional Materials; https://dx.doi.org/10.3390/met13091547
Availability: https://doi.org/10.3390/met13091547
Authors: Mikhail S. Kuklin, Antti J. Karttunen
Superior Title: Molecules; Volume 28; Issue 16; Pages: 5986
Subject Terms: crystal structure prediction, evolutionary algorithms, density functional theory, ternary oxides, copper oxides, zinc oxides
Subject Geographic: agris
File Description: application/pdf
Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28165986
Availability: https://doi.org/10.3390/molecules28165986
Authors: Mouna El Khabchi, Mohammed Mcharfi, Mohammed Benzakour, Asmae Fitri, Adil Touimi Benjelloun, Jong-Won Song, Kang-Bong Lee, Ho-Jin Lee
Superior Title: Molecules; Volume 28; Issue 14; Pages: 5454
Subject Terms: azapeptides, conformational preferences, hydrogen bonds, cis-trans amide bond, β-turn, Asx turn, density functional theory
Subject Geographic: agris
File Description: application/pdf
Availability: https://doi.org/10.3390/molecules28145454
Authors: Miao Wang, Wenjuan Li, Guan Le, Jianhua Chen, Xi Yang, Yuqiong Li, Shuyu Huang, Jiankang Wen, Yongsheng Song
Superior Title: Minerals ; Volume 13 ; Issue 9 ; Pages: 1157
Subject Terms: gold leaching, associated sulfide minerals, galvanic interaction, density functional theory
Subject Geographic: agris
File Description: application/pdf
Relation: Mineral Processing and Extractive Metallurgy; https://dx.doi.org/10.3390/min13091157
Availability: https://doi.org/10.3390/min13091157
Authors: Pär A. T. Olsson, Ibrahim Awala, Jacob Holmberg-Kasa, Andreas M. Krause, Mattias Tidefelt, Oscar Vigstrand, Denis Music
Superior Title: Materials; Volume 16; Issue 14; Pages: 5032
Subject Terms: thermal expansion coefficient, nanocrystalline metals, molecular dynamics modeling, density functional theory modelling
File Description: application/pdf
Relation: Mechanics of Materials; https://dx.doi.org/10.3390/ma16145032
Availability: https://doi.org/10.3390/ma16145032
Authors: Ziming Wang, Yaqiang Li, Yaping Dou, Kejiang Li, Wanhai Yu, Pengcheng Sheng
Superior Title: Molecules; Volume 28; Issue 16; Pages: 5971
Subject Terms: density functional theory, adsorption, H 2 and CO, FeO, CaO surface
Subject Geographic: agris
File Description: application/pdf
Availability: https://doi.org/10.3390/molecules28165971
Authors: Pawel Kempisty, Karol Kawka, Akira Kusaba, Yoshihiro Kangawa
Superior Title: Materials ; Volume 16 ; Issue 17 ; Pages: 5982
Subject Terms: density functional theory (DFT), phonon calculations, vibrational properties, GaN polar surfaces, surface thermodynamics, crystal growth, molecular beam epitaxy (MBE)
File Description: application/pdf
Relation: Materials Physics; https://dx.doi.org/10.3390/ma16175982
Availability: https://doi.org/10.3390/ma16175982
Superior Title: Nanomaterials; Volume 13; Issue 17; Pages: 2387
Subject Terms: energy storage, aluminophosphates, hydration, adsorption, density functional theory, molecular dynamics
File Description: application/pdf
Relation: Energy and Catalysis; https://dx.doi.org/10.3390/nano13172387
Availability: https://doi.org/10.3390/nano13172387
Authors: Jing Tian, Weiliang Ma, Pascal Boulet, Marie-Christine Record
Superior Title: Materials; Volume 16; Issue 14; Pages: 5015
Subject Terms: layered chalcogenides, thermoelectrics, strains, density functional theory, Boltzmann transport
File Description: application/pdf
Relation: https://dx.doi.org/10.3390/ma16145015
Availability: https://doi.org/10.3390/ma16145015
Authors: Yifeng Xiang, Qingjin Luo, Siqi Yang, Kaiyuan Zhang
Superior Title: Symmetry; Volume 15; Issue 7; Pages: 1420
Subject Terms: halo nuclei, covariant density functional theory, spherical symmetry, axial symmetry, triaxial symmetry
File Description: application/pdf
Relation: Physics and Symmetry/Asymmetry; https://dx.doi.org/10.3390/sym15071420
Availability: https://doi.org/10.3390/sym15071420
Authors: Weimin Jia, Bomiao Qi, Yanbin Wang, Zhibin Lu, Jiqian Wang, Qiong Su, Jingyan Nian, Junxi Liang
Superior Title: Molecules; Volume 28; Issue 14; Pages: 5417
Subject Terms: palygorskite (PAL), 3-aminopropyltriethoxysilane (APTES), density functional theory, binding energy, mechanism
Subject Geographic: agris
File Description: application/pdf
Availability: https://doi.org/10.3390/molecules28145417
Authors: Xiaopeng Li, Hongping Zhang, Haifei Zhan, Youhong Tang
Superior Title: Nanomaterials; Volume 13; Issue 16; Pages: 2279
Subject Terms: calcium silicate hydrate, tobermorite, structural optimization design, doping, density functional theory, mechanical property
File Description: application/pdf
Relation: Nanocomposite Materials; https://dx.doi.org/10.3390/nano13162279
Availability: https://doi.org/10.3390/nano13162279
Authors: Dany Davesne, Alessandro Pastore, Jesus Navarro
Superior Title: Universe ; Volume 9 ; Issue 9 ; Pages: 398
Subject Terms: Nuclear Density Functional Theory, semi-infinite nuclear matter, Hartree–Fock equations
File Description: application/pdf
Relation: High Energy Nuclear and Particle Physics; https://dx.doi.org/10.3390/universe9090398
Availability: https://doi.org/10.3390/universe9090398
Authors: Vladimir S. Bystrov, Ekaterina V. Paramonova, Leon A. Avakyan, Natalya V. Eremina, Svetlana V. Makarova, Natalia V. Bulina
Superior Title: Materials ; Volume 16 ; Issue 17 ; Pages: 5945
Subject Terms: hydroxyapatite, magnesium substitution, density functional theory, lattice parameters, formation energy, mechanochemical synthesis, IR spectrum, bulk modulus, band gap
File Description: application/pdf
Relation: Materials Chemistry; https://dx.doi.org/10.3390/ma16175945
Availability: https://doi.org/10.3390/ma16175945
Authors: Maja Lopandic, Fatima Merza, John F. Honek
Superior Title: Compounds ; Volume 3 ; Issue 3 ; Pages: 464-503
Subject Terms: chemical modification, bioconjugation, protein modification, density functional theory, computation, thermodynamics, thermochemical, acetyl- L -carnitine, thioester, click reactions
File Description: application/pdf
Availability: https://doi.org/10.3390/compounds3030035
Authors: Raj Kumar Paudel, Chung-Yuan Ren, Yia-Chung Chang
Superior Title: Nanomaterials; Volume 13; Issue 14; Pages: 2066
Subject Terms: semi-empirical pseudopotential (SEP), graphene, graphene nanoribbon, armchair graphene nanoribbon (AGNRs), density-functional theory (DFT), band structure, 2D materials, B-spline, mixed basis
File Description: application/pdf
Relation: 2D and Carbon Nanomaterials; https://dx.doi.org/10.3390/nano13142066
Availability: https://doi.org/10.3390/nano13142066
Authors: Qiang Li, Xingyi Tan, Yongming Yang, Xiaoyong Xiong, Teng Zhang, Zhulin Weng
Superior Title: Molecules; Volume 28; Issue 14; Pages: 5390
Subject Terms: monolayer selenene, sub-5 nm gate length, density functional theory, quantum transport simulation
Subject Geographic: agris
File Description: application/pdf
Relation: Physical Chemistry; https://dx.doi.org/10.3390/molecules28145390
Availability: https://doi.org/10.3390/molecules28145390
Authors: Shu-Chun Chi, Hsing-Cheng Hsi, Chia-Ming Chang
Superior Title: Crystals ; Volume 13 ; Issue 2 ; Pages: 228
Subject Terms: estrogen receptor alpha, endocrine disrupting chemicals, quantum chemical genetic algorithm multiple linear regression, quantum chemical cluster model, conceptual density functional theory
File Description: application/pdf
Relation: Inorganic Crystalline Materials; https://dx.doi.org/10.3390/cryst13020228
Availability: https://doi.org/10.3390/cryst13020228