Works about NATURAL orbitals

Results: 929

HLCT Driven Twisted Benzo[d]thiazole Based D–A–D Fluorophores for High‐Performance, Two‐Component White LEDs.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 12, p. 1, doi. 10.1002/asia.202500152

By:

Maredi, Swetha;
Thakur, Diksha;
Boruah, Dhruba Jyoti;
Nayak, Sandhya Rani;
Yuvaraj, Panneerselvam;
Vaidyanathan, Sivakumar

Publication type:

Article

Unveiling Palmitoyl Thymidine Derivatives as Antimicrobial/Antiviral Inhibitors: Synthesis, Molecular Docking, Dynamic Simulations, ADMET, and Assessment of Protein–Ligand Interactions.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 806, doi. 10.3390/ph18060806

By:

Kawsar, Sarkar M. A.;
Al-mijalli, Samiah Hamad;
Bouzid, Gassoumi;
Abdallah, Emad M.;
Siddiquee, Noimul H.;
Hosen, Mohammed A.;
Horchani, Mabrouk;
Ghalla, Houcine;
B. Jannet, Hichem;
Fujii, Yuki;
Ozeki, Yasuhiro

Publication type:

Article

Theoretical and experimental research on the self-assembled system of molecularly imprinted polymers formed by salbutamol and methacrylic acid.

Published in:

Journal of Separation Science, 2015, v. 38, n. 6, p. 1065, doi. 10.1002/jssc.201401309

By:

Jun‐Bo, Liu;
Yang, Shi;
Shan‐Shan, Tang;
Rui‐Fa, Jin

Publication type:

Article

Ab-initio study on the covalent nature of hydrogen bonding in cellobiose.

Published in:

Cellulose, 2023, v. 30, n. 2, p. 689, doi. 10.1007/s10570-022-04939-2

By:

Mittal, Sumit;
Prasad, Saurav;
Payal, Rajdeep Singh;
Ravi, Satyam

Publication type:

Article

Photophysical and biological aspects of α, β‐unsaturated ketones: Experimental and in silico approach.

Published in:

Journal of Biochemical & Molecular Toxicology, 2023, v. 37, n. 10, p. 1, doi. 10.1002/jbt.23433

By:

Samreen, Hafiza Saba;
Hussain, Ajaz;
Yar, Muhammad;
Alshammari, Mohammed Battah;
Ayub, Khurshid;
Adeel, Muhammad;
Tariq, Muhammad;
Lateef, Mehreen;
Bakht, Mohammed Afroz;
Rasool, Faiz

Publication type:

Article

Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1347, doi. 10.1142/S2737416525500243

By:

Koyambo-Konzapa, Stève-Jonathan;
Mohamed, Dina E. M.;
Rady, Al-shimaa S. M.;
Sayed, Shaban R. M.;
El-Tayeb, Mohamed A.;
Sidhom, Peter A.;
Hegazy, Mohamed-Elamir F.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

A Computational Exploration on the Antioxidant Activity of Vanillic Acid and Its Derivatives.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 6, p. 807, doi. 10.1142/S2737416524500856

By:

E., Athira;
Davis, Shinta;
Sunil, Sofia Rachel;
Gopika Krishnan, G. S.;
S., Akhila Darsan;
Rajan, Vijisha K.

Publication type:

Article

A Novel Xanthene-Containing Compound: Crystal Structure, Computational Study and Investigation of Non-Optical Properties.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 5, p. 679, doi. 10.1142/S2737416524500777

By:

Kurbanova, Malahat;
Ayan, Ashrafi;
Ashfaq, Muhammad;
Maharramov, Abel;
Ahsin, Atazaz;
Dege, Necmi;
Abuelizz, Hatem A.;
Al-Salahi, Rashad;
Tahir, Muhammad Nawaz;
Mali, Suraj N.;
El Bakri, Youness

Publication type:

Article

Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 10, p. 1303, doi. 10.1142/S2737416524500443

By:

Yadav, Sandeep;
Prajapat, Ayushi;
Aslam, Mohd.;
Kumar, Sandeep;
Kabane, Bakusele;
Bahadur, Indra;
Rahaman, Mostafizur;
Singh, Prashant;
Singh, Thishana

Publication type:

Article

Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 8, p. 983, doi. 10.1142/S2737416524500169

By:

Surendar, P.;
Jesudoss, S. K.;
Raja, C.;
Rajimon, K. J.;
Thomas, Renjith;
Pooventhiran, T.

Publication type:

Article

Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 1, p. 93, doi. 10.1142/S2737416523500539

By:

Chandran, Kaliraj;
Zochedh, Azar;
Sultan, Asath Bahadur;
Kathiresan, Thandavarayan

Publication type:

Article

Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 1, p. 1, doi. 10.1142/S2737416523500461

By:

Zochedh, Azar;
Shunmuganarayanan, Athimoolam;
Sultan, Asath Bahadur

Publication type:

Article

Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 8, p. 965, doi. 10.1142/S273741652342005X

By:

Sarfaraz, Sehrish;
Lakhani, Ahmed;
Hussain, Riaz;
Ayub, Khurshid

Publication type:

Article

Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis.

Published in:

Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 7, p. 777, doi. 10.1142/S2737416523500400

By:

Benhalima, Nadia;
Doumi, Bendouma;
Kourat, Oumria;
Cherif, Fatima Yahia;
Daho, Nour El Houda;
Chouaih, Abdelkader;
Sayede, Adlane

Publication type:

Article

Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 8, p. 909, doi. 10.1142/S2737416522500259

By:

Ragavan, Joseph Iruthayaraj;
Anbarasan, Ponnusamy M.;
Arunkumar, Ammasi;
Ibrahim, A.

Publication type:

Article

Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities.

Published in:

Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 1, p. 1, doi. 10.1142/S2737416522500016

By:

Surendar, P.;
Pooventhiran, T.;
Rajam, Shameela;
Irfan, Ahmad;
Thomas, Renjith

Publication type:

Article

DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0).

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 8, p. 765, doi. 10.1142/S2737416521500472

By:

Mohammadi, Mohsen Doust;
Abdullah, Hewa Y.

Publication type:

Article

Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 7, p. 687, doi. 10.1142/S2737416521500411

By:

Mehboob, Muhammad Yasir;
Hussain, Riaz;
Irshad, Zobia;
Farwa, Ume;
Adnan, Muhammad;
Muhammad, Shabbir

Publication type:

Article

Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 3, p. 323, doi. 10.1142/S2737416521500150

By:

Ulaş, Yeliz

Publication type:

Article

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 1, p. 23, doi. 10.1142/S2737416521500022

By:

Mohammadi, Mohsen Doust;
Salih, Idris H.;
Abdullah, Hewa Y.

Publication type:

Article

Met+H2O复复合体系手性转变反应中间体电子激发表征.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2022, v. 60, n. 1, p. 150, doi. 10.13413/j.cnki.jdxblxb.2020350

By:

鲍捷;
韩志文;
李莹;
陈洪斌;
祝颖

Publication type:

Article

Primary Orbital Extranodal Natural Killer/T-Cell Lymphoma, Nasal Type, without Nasal Involvement.

Published in:

2022

By:

Jing, Dalan;
You, Debo;
Liu, Ziyuan;
Wang, Wei

Publication type:

Case Study

Theoretical design of a fluorescence sensor with configuration-transformed metal ion recognition of aza-18-crown-6.

Published in:

Supramolecular Chemistry, 2019, v. 31, n. 6, p. 402, doi. 10.1080/10610278.2019.1609680

By:

Li, Zhongliang;
Zhang, Ying;
Liang, Zhongshuai;
Wang, Xueye

Publication type:

Article

Theoretical study on conformational features and cation-binding properties of a diquinone calix[4]arene.

Published in:

Supramolecular Chemistry, 2014, v. 26, n. 1, p. 32, doi. 10.1080/10610278.2013.817675

By:

Xia, Yong;
Wang, Xueye

Publication type:

Article

Extraction of a One-Particle Reduced Density Matrix from a Quantum Monte Carlo Electronic Density: A New Tool for Studying Nondynamic Correlation.

Published in:

Computation, 2021, v. 9, n. 12, p. 135, doi. 10.3390/computation9120135

By:

Naim, Carmelo;
Amovilli, Claudio

Publication type:

Article

Hydrazones derivatives from halo-pyridinol: Synthesis and DFT-based theoretical exploration.

Published in:

Kuwait Journal of Science, 2025, v. 52, n. 2, p. 1, doi. 10.1016/j.kjs.2025.100375

By:

Assiri, Mohammed A.;
Suleman, Muhammad;
Ibrahim, Muhammad;
Bokhari, Tanveer Hussain;
Hussain, Ajaz;
Chaudhry, Aijaz Rasool;
Mehwish, Iqra;
Nawaz, Rabia;
Kanwal, Perveen;
Rasool, Faiz

Publication type:

Article

Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals.

Published in:

ChemistryOpen, 2024, v. 13, n. 8, p. 1, doi. 10.1002/open.202300291

By:

Zaichenko, A.;
Autschbach, J.

Publication type:

Article

Protonated Ethylene Carbonate: A Highly Resonance‐Stabilized Cation.

Published in:

ChemistryOpen, 2021, v. 10, n. 12, p. 1160, doi. 10.1002/open.202100229

By:

Beck, Stefanie;
Jessen, Christoph;
Kornath, Andreas J.

Publication type:

Article

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc s(mcc-nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis.

Published in:

ChemistryOpen, 2021, v. 10, n. 7, p. 656, doi. 10.1002/open.202100017

By:

Satoko Hayashi;
Taro Nishide;
Kengo Nagata;
Waro Nakanishi

Publication type:

Article

Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN−, or NO+).

Published in:

ChemistryOpen, 2020, v. 9, n. 11, p. 1195, doi. 10.1002/open.202000248

By:

Pei, Gerui;
Zhao, Pei;
Xu, Song;
Zhao, Xintian;
Kong, Chuncai;
Yang, Zhimao;
Ehara, Masahiro;
Yang, Tao

Publication type:

Article

Extensive electronic investigation of BMBH structure and adsorption locator on graphene with molecular dynamics of human serum albumin interaction.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-04180-4

By:

Alblozy, Walaa S. S.;
El Sayed, Doaa S.;
Mahfouz, Refaat M.

Publication type:

Article

Monocationic versus dicationic-based monomethine cyanine dyes for ultrasensitive colorimetric detection of hypochlorite ion in water.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-88839-y

By:

Hafez, Nermeen S.;
Amer, Wael A.;
Okba, Ehab A.;
Sakr, Mahmoud A. S.;
Alganzory, Hussein H.;
Khalil, Sohaila M.;
Ebeid, El-Zeiny M.

Publication type:

Article

X-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol Compound.

Published in:

Karaelmas Science & Engineering Journal / Karaelmas Fen ve Mühendislik Dergisi, 2018, v. 8, n. 2, p. 454, doi. 10.7212/zkufbd.v8i2.1119

By:

Bektaş, Nur;
Demircioğlu, Zeynep;
Kaştaş, Çiğdem Albayrak;
Büyükgüngör, Orhan

Publication type:

Article

Theoretical investigation of Diels–Alder reaction mechanism and regioselectivity with functionalized fullerene derivatives.

Published in:

Journal of the Chinese Chemical Society, 2024, v. 71, n. 12, p. 1418, doi. 10.1002/jccs.202400206

By:

Makiabadi, Batoul;
Naderi, Fereshteh;
Zakarianezhad, Mohammad

Publication type:

Article

Synthesis, characterization, theoretical study and biological activity studies of the mercury (II) complexes of 5‐methyl‐5‐(4‐nitrophenyl)‐hydantoin.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 11, p. 2140, doi. 10.1002/jccs.202100135

By:

Vatannavaz, Leila;
Sabounchei, Seyyed Javad;
Sedghi, Asieh;
Karamian, Roya;
Farida, Seyed Hamed Moazzami;
Rahmani, Nosrat

Publication type:

Article

Characterization of orthogonal hydrogen and halogen bonds in thiobarbituric acid complexes with halogen molecules (X = I2, Br2, and Cl2): Structural and spectroscopic study.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 9, p. 1630, doi. 10.1002/jccs.202100101

By:

Alosaimi, Abeer M.;
Aljehani, Abdulrahman S.;
Ibrahim, Mohamed M.;
El‐Sheshtawy, Hamdy S.;
Altalhi, Tariq

Publication type:

Article

Theoretical study on the interaction of phenylalaninal with group IA (Li+, Na+, K+) and IIA (Be2+, Mg2+, Ca2+) metal cations.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 6, p. 1002, doi. 10.1002/jccs.202000383

By:

Alirezapour, Fahimeh;
Khanmohammadi, Azadeh

Publication type:

Article

Novel phenolic compounds by DFT: Electronic effects on antioxidant activity of 4‐vinylphenol derivatives.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 5, p. 817, doi. 10.1002/jccs.202000501

By:

Mohebi, Nazanin;
Kassaee, Mohamad Z.

Publication type:

Article

Theoretical study of activation of O2 at cathode and CH3OH at anode of "CH3OH ‐O2" fuel cell using ZnC4H4 and CuC4H4 organometallic catalysts "a DFT study".

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 5, p. 793, doi. 10.1002/jccs.202000492

By:

Rahnama, Seyedeh Nasim;
Aghaie, Mehran;
Noei, Maziar;
Aghaie, Hossein

Publication type:

Article

Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 5, p. 776, doi. 10.1002/jccs.202000288

By:

Parsa, Parisa;
Ghiasi, Reza;
Marjani, Azam

Publication type:

Article

Novel silylphenol antioxidants by density functional theory.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 11, p. 1986, doi. 10.1002/jccs.202000131

By:

Ayoubi‐Chianeh, Mojgan;
Kassaee, Mohamad Z.

Publication type:

Article

Computational studies on the conformational preference of N‐(Thiazol‐2‐yl) benzamide.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 10, p. 1800, doi. 10.1002/jccs.201900277

By:

Zonouzi, Afsaneh;
Kakeshpour, Ali;
Ranjbar, Parviz Rashidi;
Moradi, Ashraf

Publication type:

Article

A profound density functional theory study to unravel the spectroscopic and molecular properties of two Flavanols differing in α‐pyrone ring position.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 4, p. 558, doi. 10.1002/jccs.201900334

By:

Hashmi, Muhammad Ali;
Farooq, Umar;
Bibi, Syeda Sidra;
Naz, Sadia;
Xu, Hong‐Guang;
Asghar, Basim H.;
Mabkhot, Yahia Nasser;
Alsayari, Abdulrahman;
Muhsinah, Abdullatif Bin;
Khan, Ayesha

Publication type:

Article

Comments on chemical properties reported for diphenyl disulfide and its derivatives: The merit of the phenyl groups.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 2, p. 324, doi. 10.1002/jccs.201900317

By:

Lin, Hung‐Sung;
Wu, Yan;
Liu, Yu‐Ju;
Chen, Shu‐Hui;
Chen, Wei‐Ting;
Wang, Shao‐Pin

Publication type:

Article

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N5)2: A theoretical study.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 2, p. 235, doi. 10.1002/jccs.201900205

By:

Ding, Zhiyuan;
Gao, Pin;
Lu, Ming;
Wang, Guixiang;
Gong, Xuedong

Publication type:

Article

Experimental and theoretical electronic absorption spectra of 2,4‐diphenyl‐1,5‐benzothiazepine and its derivatives: Solvatochromic effect and time dependent density functional theory approach.

Published in:

Journal of the Chinese Chemical Society, 2019, v. 66, n. 12, p. 1666, doi. 10.1002/jccs.201900063

By:

Moustafa, Hussein;
Elshakre, Mohamed E.;
Hassaneen, Huwaida M. E.;
Elramly, Salwa

Publication type:

Article

Assessment of substituent effects on the parameters of 35Cl nuclear quadrupole resonance in para‐substituted benzene‐sulphenyl chloride via quantum chemical calculations.

Published in:

Journal of the Chinese Chemical Society, 2019, v. 66, n. 12, p. 1577, doi. 10.1002/jccs.201900053

By:

Nasrolahi, Morteza;
Ghiasi, Reza;
Shafiee, Fatemeh

Publication type:

Article

N‐Inversion in N‐phenyloxaziridine: substituent and solvent effects via density functional theory.

Published in:

Journal of the Chinese Chemical Society, 2019, v. 66, n. 10, p. 1263, doi. 10.1002/jccs.201800170

By:

Jalali, Hamideh;
Ali‐Asgari, Safa;
Hosseini, Seyyed Javad;
Izadi Nia, Jafar

Publication type:

Article

Werner Kutzelnigg (1933 – 2019).

Published in:

Nachrichten aus der Chemie, 2020, v. 68, n. 2, p. 59, doi. 10.1002/nadc.20204095891

By:

Staemmler, Volker;
Marx, Dominik;
Hättig, Christof;
Schäfer, Lars;
Römelt, Michael

Publication type:

Article

Phase dilemma in natural orbital functional theory from the N-representability perspective.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90078-8

By:

Mitxelena, Ion;
Rodriguez-Mayorga, Mauricio;
Piris, Mario

Publication type:

Article