Works matching DE "MOLECULAR orbitals"

Results: 2730

Interaction of hydroxyapatite and chitosan with gentamicin and their antimicrobial activities: DFT and molecular docking approach.

Published in:

Journal of Nigerian Society of Physical Sciences, 2025, v. 7, n. 3, p. 1, doi. 10.46481/jnsps.2025.2734

By:

Bou-ydia, Nassima;
El miraoui, Ben-issa;
Laallam, Latifa;
Jouaiti, Ahmed

Publication type:

Article

Theoretical Approach to Evaluate the Effectiveness of Pyridinium Salts in Preventing Mild Steel Corrosion in Acidic Conditions.

Published in:

Al-Nahrain Journal of Science, 2025, v. 28, n. 2, p. 32, doi. 10.22401/ANJS.28.2.04

By:

Ahmad, Shayma M.;
Shihab, Mehdi Salih;
Ahmed, Mohammed Moayed;
Rashad, Alaa Adnan;
Alaysuy, Omaymah

Publication type:

Article

Revealing the Connection Between Electronic Structure and Nonlinear Optical Performance in Anthracene Chalcones.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6715, doi. 10.1007/s11664-025-12060-w

By:

Jamaludin, Siti Hajar Wahida;
Baharudin, Nur Alia Suraya;
Abdullah, Nurul Shahira;
Mahussin, Nurul Wafaa;
Yushaizad, Nurhana Syakirah;
Razak, Ibrahim Abdul;
Zainuri, Dian Alwani

Publication type:

Article

Electronic Structure Origins of Distinct Hydrogenation Activities Observed for Linear and Bent Bimetallic μ‐Nitrides.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202424571

By:

Huang, Mengdi;
Sun, Luyang;
Song, Zihe;
Chen, Haowei;
Gao, Pan;
Hou, Guangjin;
Stoychev, Georgi L.;
Wang, Baomin;
Yang, Dawei;
Qu, Jingping;
Ye, Shengfa

Publication type:

Article

Computational Study of Hydrogen Atom Transfer in the Reaction of Quercetin with Hydroxyl Radical.

Published in:

Hydrogen, 2025, v. 6, n. 2, p. 39, doi. 10.3390/hydrogen6020039

By:

Vuzem, David;
Pilepić, Viktor

Publication type:

Article

Application of Hansen Solubility Parameters in the Aqueous-Ethanol Extraction of Genistein-7-O-[α-rhamnopyranosyl-(1→6)]-β-glucopyranoside from Derris scandens and Its Molecular Orbital Study on Antioxidant Activity.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 12, p. 5740, doi. 10.3390/ijms26125740

By:

Tantinithiphong, Thitiporn;
Eiamart, Wanna;
Tadtong, Sarin;
Vorarat, Suwanna;
Samee, Weerasak

Publication type:

Article

Synergistic Antifungal Properties, Chemical Composition, and Frontier Molecular Orbital Analysis of Essential Oils from Lemongrass, Kaffir Lime, Lime, Dill, and Shatavari Against Malassezia furfur.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 12, p. 5601, doi. 10.3390/ijms26125601

By:

Tadtong, Sarin;
Chantavacharakorn, Rada;
Khayankan, Sarocha;
Akachaipaibul, Puriputt;
Eiamart, Wanna;
Samee, Weerasak

Publication type:

Article

Studying the electronic characteristics and physisorption of OTS on the pure silver surfaces (Ag10), (Ag15) and (Ag18).

Published in:

University of Thi-Qar Journal of Science, 2023, v. 10, n. 2, p. 151, doi. 10.32792/utq/utjsci/v10i2.1123

By:

Thamer, Fatima;
alwan, Abbas Shwya;
Ahmed, Ali Ben

Publication type:

Article

Predicting the Impact Sensitivities of Polynitro Compounds Using Quantum Chemical Descriptors.

Published in:

Journal of Energetic Materials, 2006, v. 24, n. 1, p. 17, doi. 10.1080/07370650500374326

By:

Badders, N. R.;
Wei, C.;
Aldeeb, A. A.;
Rogers, W. J.;
Mannan, M. S.

Publication type:

Article

ELECTRON TRANSPORT INVESTIGATION OF METAL-MOLECULE-METAL INTERFACE FOR NANOELECTRONICS.

Published in:

International Journal of Nanoscience, 2010, v. 9, n. 4, p. 273, doi. 10.1142/S0219581X1000679X

By:

KALA, C. PREFERENCIAL;
THIRUVADIGAL, D. JOHN;
PRIYA, P. ARUNA

Publication type:

Article

POST HARTREE–FOCK AND DENSITY FUNCTIONAL THEORY STUDIES ON (BN)n=1–10 CLUSTERS.

Published in:

International Journal of Nanoscience, 2005, v. 4, n. 3, p. 377, doi. 10.1142/S0219581X0500319X

By:

Nirmala, V.;
Kolandaivel, P.

Publication type:

Article

Solvent effects on the electronic state of monolignol radicals as predicted by molecular orbital calculations.

Published in:

Journal of Wood Science, 2008, v. 54, n. 4, p. 308, doi. 10.1007/s10086-008-0955-7

By:

Mikiji Shigematsu;
Hiroshi Masamoto

Publication type:

Article

Enhanced Cycling Stability of Rechargeable Li-O2 Batteries Using High-Concentration Electrolytes.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 4, p. 605, doi. 10.1002/adfm.201503697

By:

Liu, Bin;
Xu, Wu;
Yan, Pengfei;
Sun, Xiuliang;
Bowden, Mark E.;
Read, Jeffrey;
Qian, Jiangfeng;
Mei, Donghai;
Wang, Chong‐Min;
Zhang, Ji‐Guang

Publication type:

Article

Rational Design of Small Molecular Donor for Solution-Processed Organic Photovoltaics with 8.1% Efficiency and High Fill Factor via Multiple Fluorine Substituents and Thiophene Bridge.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 23, p. 3514, doi. 10.1002/adfm.201500190

By:

Wang, Jin‐Liang;
Yin, Qing‐Ru;
Miao, Jing‐Sheng;
Wu, Zhuo;
Chang, Zheng‐Feng;
Cao, Yue;
Zhang, Ru‐Bo;
Wang, Jie‐Yu;
Wu, Hong‐Bin;
Cao, Yong

Publication type:

Article

Molecular Heterojunctions of Oligo(phenylene ethynylene)s with Linear to Cruciform Framework.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 11, p. 1700, doi. 10.1002/adfm.201404388

By:

Wei, Zhongming;
Hansen, Tim;
Santella, Marco;
Wang, Xintai;
Parker, Christian R.;
Jiang, Xingbin;
Li, Tao;
Glyvradal, Magni;
Jennum, Karsten;
Glibstrup, Emil;
Bovet, Nicolas;
Wang, Xiaowei;
Hu, Wenping;
Solomon, Gemma C.;
Nielsen, Mogens Brøndsted;
Qiu, Xiaohui;
Bjørnholm, Thomas;
Nørgaard, Kasper;
Laursen, Bo W.

Publication type:

Article

Fermi Level Pinning and Orbital Polarization Effects in Molecular Junctions: The Role of Metal Induced Gap States.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 39, p. 6154, doi. 10.1002/adfm.201400809

By:

Van Dyck, Colin;
Geskin, Victor;
Cornil, Jérôme

Publication type:

Article

Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO3 and 4,4′- N, N′-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study.

Published in:

Advanced Functional Materials, 2014, v. 23, n. 48, p. 6091, doi. 10.1002/adfm.201301466

By:

Papadopoulos, Theodoros A.;
Meyer, Jens;
Li, Hong;
Guan, Zelei;
Kahn, Antoine;
Brédas, Jean‐Luc

Publication type:

Article

Highly Efficient Simple-Structure Blue and All-Phosphor Warm-White Phosphorescent Organic Light-Emitting Diodes Enabled by Wide-Bandgap Tetraarylsilane-Based Functional Materials.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 36, p. 5710, doi. 10.1002/adfm.201400149

By:

Gong, Shaolong;
Sun, Ning;
Luo, Jiajia;
Zhong, Cheng;
Ma, Dongge;
Qin, Jingui;
Yang, Chuluo

Publication type:

Article

Engineering of Mixed Host for High External Quantum Efficiency above 25% in Green Thermally Activated Delayed Fluorescence Device.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 25, p. 3970, doi. 10.1002/adfm.201303730

By:

Kim, Bo Seong;
Lee, Jun Yeob

Publication type:

Article

Dielectric Relaxation Processes, Electronic Structure, and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 25, p. 3885, doi. 10.1002/adfm.201400083

By:

Sippel, Pit;
Denysenko, Dmytro;
Loidl, Alois;
Lunkenheimer, Peter;
Sastre, German;
Volkmer, Dirk

Publication type:

Article

Novel Near-Infrared Squaraine Sensitizers for Stable and Efficient Dye-Sensitized Solar Cells.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 20, p. 3059, doi. 10.1002/adfm.201303769

By:

Qin, Chuanjiang;
Numata, Youhei;
Zhang, Shufang;
Yang, Xudong;
Islam, Ashraful;
Zhang, Kun;
Chen, Han;
Han, Liyuan

Publication type:

Article

Tuning of the Photovoltaic Parameters of Molecular Donors by Covalent Bridging.

Published in:

Advanced Functional Materials, 2014, v. 23, n. 38, p. 4854, doi. 10.1002/adfm.201300427

By:

Demeter, Dora;
Jeux, Victorien;
Leriche, Philippe;
Blanchard, Philippe;
Olivier, Yoann;
Cornil, Jérôme;
Po, Riccardo;
Roncali, Jean

Publication type:

Article

Highly Selective SAM-Nanowire Hybrid NO2 Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 5, p. 595, doi. 10.1002/adfm.201301478

By:

Hoffmann, Martin W. G.;
Prades, Joan Daniel;
Mayrhofer, Leonhard;
Hernandez‐Ramirez, Francisco;
Järvi, Tommi T.;
Moseler, Michael;
Waag, Andreas;
Shen, Hao

Publication type:

Article

Cyclobutadiene-C60 Adducts: N-Type Materials for Organic Photovoltaic Cells with High VOC.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 24, p. 3061, doi. 10.1002/adfm.201203251

By:

Han, Ggoch Ddeul;
Collins, William R.;
Andrew, Trisha L.;
Bulović, Vladimir;
Swager, Timothy M.

Publication type:

Article

High-Performance Red, Green, and Blue Electroluminescent Devices Based on Blue Emitters with Small Singlet-Triplet Splitting and Ambipolar Transport Property.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 21, p. 2672, doi. 10.1002/adfm.201202981

By:

Wang, Kai;
Zhao, Fangchao;
Wang, Chenguang;
Chen, Shanyong;
Chen, Dong;
Zhang, Hongyu;
Liu, Yu;
Ma, Dongge;
Wang, Yue

Publication type:

Article

High-Mobility n-Type Organic Transistors Based on a Crystallized Diketopyrrolopyrrole Derivative.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 28, p. 3519, doi. 10.1002/adfm.201203065

By:

Yoon, Won Sik;
Park, Sang Kyu;
Cho, Illhun;
Oh, Jeong‐A;
Kim, Jong H.;
Park, Soo Young

Publication type:

Article

Photophysics of nanographenes: from polycyclic aromatic hydrocarbons to graphene nanoribbons.

Published in:

Photosynthesis Research, 2022, v. 151, n. 2, p. 163, doi. 10.1007/s11120-021-00838-y

By:

Drummer, Matthew C.;
Singh, Varun;
Gupta, Nikita;
Gesiorski, Jonathan L.;
Weerasooriya, Ravindra B.;
Glusac, Ksenija D.

Publication type:

Article

Thermal decomposition of lanthanide complexes with sulfoxid ligand and study of volatile products liberated.

Published in:

Journal of Thermal Analysis & Calorimetry, 2005, v. 79, n. 2, p. 305, doi. 10.1007/s10973-005-0054-6

By:

Miranda Jr., P.;
Mercuri, L.P.;
Matos, J.R.;
Máduar, M.F.;
Zukerman-Schpector, J.

Publication type:

Article

Bond order and bond energies.

Published in:

Foundations of Chemistry, 2024, v. 26, n. 1, p. 167, doi. 10.1007/s10698-023-09486-7

By:

Lang, Peter F.

Publication type:

Article

Why do prima facie intuitive theories work in organic chemistry?

Published in:

Foundations of Chemistry, 2023, v. 25, n. 3, p. 359, doi. 10.1007/s10698-023-09470-1

By:

Ochiai, Hirofumi

Publication type:

Article

Interpreting the bonding of B2H6 and the nature of the 3-center-2-electron bond: decisive test of theory of valency.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 2, p. 285, doi. 10.1007/s10698-023-09469-8

By:

Eaton, Gareth R.

Publication type:

Article

On a unified theory of acids and bases: Hasok Chang, Eric R. Scerri, modern theoretical chemistry, and the philosophy of chemistry.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 2, p. 299, doi. 10.1007/s10698-022-09456-5

By:

Tantillo, Dean J.;
Seeman, Jeffrey I.

Publication type:

Article

A commentary on Weisberg's critique of the 'structural conception' of chemical bonding.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 2, p. 253, doi. 10.1007/s10698-022-09454-7

By:

Scerri, Eric R.

Publication type:

Article

Orthogonality properties of states, configurations, and orbitals.

Published in:

Foundations of Chemistry, 2022, v. 24, n. 1, p. 73, doi. 10.1007/s10698-022-09417-y

By:

Viswanathan, Balakrishnan;
Gulam Razul, Mohamed Shajahan

Publication type:

Article

Editorial 67.

Published in:

2021

By:

Scerri, Eric

Publication type:

Editorial

Charles S. McCaw: Orbitals with applications in atomic spectra, 2nd edition: World Scientific Press, Singapore, 2020.

Published in:

2021

By:

Scerri, Eric R.

Publication type:

Book Review

Watch the colors: or about qualitative thinking in chemistry.

Published in:

Foundations of Chemistry, 2021, v. 23, n. 1, p. 41, doi. 10.1007/s10698-020-09369-1

By:

Grochala, Wojciech

Publication type:

Article

Is a molecular orbital measurable by means of tomographic imaging?

Published in:

Foundations of Chemistry, 2011, v. 13, n. 2, p. 87, doi. 10.1007/s10698-011-9113-1

By:

Ogilvie, J. F.

Publication type:

Article

Mereologies as the grammars of chemical discourses.

Published in:

Foundations of Chemistry, 2011, v. 13, n. 1, p. 63, doi. 10.1007/s10698-011-9103-3

By:

Harré, Rom;
Llored, Jean-Pierre

Publication type:

Article

Mereology and quantum chemistry: the approximation of molecular orbital.

Published in:

Foundations of Chemistry, 2010, v. 12, n. 3, p. 203, doi. 10.1007/s10698-010-9092-7

By:

Llored, Jean-Pierre

Publication type:

Article

Why orbitals do not exist?

Published in:

Foundations of Chemistry, 2010, v. 12, n. 2, p. 149, doi. 10.1007/s10698-010-9086-5

By:

Labarca, Martín;
Lombardi, Olimpia

Publication type:

Article

Theories of the chemical bond and its true nature.

Published in:

Foundations of Chemistry, 2008, v. 10, n. 3, p. 167, doi. 10.1007/s10698-008-9049-2

By:

Vemulapalli, G.

Publication type:

Article

Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orbitals‐based Linear Response Theory.

Published in:

Helvetica Chimica Acta, 2025, v. 108, n. 5, p. 1, doi. 10.1002/hlca.202400130

By:

Kumar, Ravi;
Luber, Sandra

Publication type:

Article

Understanding Trends in 27Al Chemical Shifts and Quadrupolar Coupling Constants in Chloroalkyl Aluminum [AlClx(Me)3 − x]n = 1 or 2 Compounds.

Published in:

Helvetica Chimica Acta, 2018, v. 101, n. 9, p. 1, doi. 10.1002/hlca.201800120

By:

Lam, Erwin;
Copéret, Christophe

Publication type:

Article

Ab initio MO Theory - An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of ω-Amino Acids.

Published in:

Helvetica Chimica Acta, 2012, v. 95, n. 12, p. 2348, doi. 10.1002/hlca.201200436

By:

Baldauf, Carsten;
Hofmann, Hans-Jörg

Publication type:

Article

Expansion formula for the product of two normalized associated Legendre functions and its advantages in the evaluation of multicenter integrals.

Published in:

Mathematical Notes, 2006, v. 80, n. 1/2, p. 141, doi. 10.1007/s11006-006-0119-2

By:

Özdogan, T.;
Orbay, M.

Publication type:

Article

Zn12O12 Fullerene-like Cage as a Potential Sensor for SO2 Detection.

Published in:

Adsorption Science & Technology, 2013, v. 31, n. 5, p. 469, doi. 10.1260/0263-6174.31.5.469

By:

Baei, Mohammad T.;
Tabar, Mohammad Bigdeli;
Hashemian, Saeedeh

Publication type:

Article

Color Development Mechanism of Urea–Urethane Developers for High-Performance Thermo-Sensitive Paper.

Published in:

Colorants, 2025, v. 4, n. 1, p. 9, doi. 10.3390/colorants4010009

By:

Gontani, Saori;
Takeshima, Sakiko;
Matsumoto, Shinya;
Kabashima, Kazuo

Publication type:

Article

Photochemistry of Metal Nitroprussides: State-of-the-Art and Perspectives.

Published in:

Photochem, 2022, v. 2, n. 2, p. 390, doi. 10.3390/photochem2020027

By:

Crespo, Paula M.;
Odio, Oscar F.;
Reguera, Edilso

Publication type:

Article

Design, Synthesis, Spectroscopic, Electronic, Biological and MTT Evaluations of Flavone Compound using Density Functional Theory.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 5, p. 621, doi. 10.1142/S2737416524500741

By:

Ragavan, Joseph Iruthayaraj;
Anbarasan, Ponnusamy Munusamy;
Arunkumar, Ammasi;
Siddiqui, Nasir A.;
Khan, Aslam

Publication type:

Article