Works about COMPUTER-assisted molecular design

Results: 359

The Deconstruction of Supramolecular Structures Based on Modular Precise Macromolecules.

Published in:

Macromolecular Chemistry & Physics, 2018, v. 219, n. 3, p. 1, doi. 10.1002/macp.201700390

By:

Hsu, Chih‐Hao;
Cheng, Stephen Z. D.

Publication type:

Article

Fine Control of Side Chains in Random π-Conjugated Terpolymers for Organic Photovoltaics.

Published in:

Macromolecular Chemistry & Physics, 2016, v. 217, n. 13, p. 1513, doi. 10.1002/macp.201600072

By:

Wang, Jialin;
Kong, Lingqiang;
Liang, Ziqi

Publication type:

Article

Benzothiadiazole-Containing Conjugated Polyelectrolytes for Biological Sensing and Imaging.

Published in:

Macromolecular Chemistry & Physics, 2015, v. 216, n. 2, p. 131, doi. 10.1002/macp.201400408

By:

Zhan, Ruoyu;
Liu, Bin

Publication type:

Article

Molecular Design and Preparation of a Thermosensitive Poly(lysine ester-diacetoxy tartaric acid) with Good Biocompatibility.

Published in:

Macromolecular Chemistry & Physics, 2014, v. 215, n. 19, p. 1870, doi. 10.1002/macp.201400243

By:

Deng, Heying;
Fan, Xueying;
Wang, Meng;
Jiang, Ting;
Liu, Hongmei;
Wang, Shuliang;
Yin, Ziming;
Ma, Xin;
Di, Yingying;
Deng, Kuilin

Publication type:

Article

Rational Molecular Design of Diketopyrrolopyrrole‐Based n‐Type and Ambipolar Polymer Semiconductors.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 47, p. 1, doi. 10.1002/chem.202401812

By:

Shen, Tao;
Jiang, Zhen;
Wang, Yang;
Liu, Yunqi

Publication type:

Article

A Two‐dimensional Metal‐Organic Framework as Promising Cathode for Advanced Lithium Storage.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 13, p. 1, doi. 10.1002/chem.202303683

By:

Zhou, Anna;
Zheng, Junyang;
Lei, Chengxi;
Liang, Jiaying;
Deng, Xiaotong;
Wu, Zetao;
Chuangchanh, Phaivanh;
Chen, Qing;
Zeng, Ronghua

Publication type:

Article

Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203775

By:

Zheng, Xiao;
Nagura, Kazuhiko;
Takaya, Tomohisa;
Hashi, Kenjiro;
Nakanishi, Takashi

Publication type:

Article

Synthesis of 1‐Aminoisoquinolines and Their Application in a Host‐Guest Doped Strategy To Construct Ultralong Room‐Temperature Phosphorescence Materials for Bioimaging.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202202909

By:

Chen, Lepeng;
Xiong, Wenzhang;
Ma, Yaogeng;
Ge, Jing‐Yuan;
Lv, Ningning;
Wu, Xuan;
Chen, Jiuxi;
Chen, Zhongyan

Publication type:

Article

Zwitterionische Polymere mit antimikrobiellen und Nonfouling-Eigenschaften.

Published in:

Angewandte Chemie, 2014, v. 126, n. 7, p. 1774, doi. 10.1002/ange.201304060

By:

Mi, Luo;
Jiang, Shaoyi

Publication type:

Article

Rehybridization of Nitrogen Atom Induced Photoluminescence Enhancement under Pressure Stimulation.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 1, p. n/a, doi. 10.1002/adfm.201602276

By:

Zhang, Shitong;
Dai, Yuxiang;
Luo, Shengyuan;
Gao, Yu;
Gao, Na;
Wang, Kai;
Zou, Bo;
Yang, Bing;
Ma, Yuguang

Publication type:

Article

Singlet-Triplet Splitting Energy Management via Acceptor Substitution: Complanation Molecular Design for Deep-Blue Thermally Activated Delayed Fluorescence Emitters and Organic Light-Emitting Diodes Application.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 44, p. 8042, doi. 10.1002/adfm.201603520

By:

Cai, Xinyi;
Gao, Bin;
Li, Xiang‐Long;
Cao, Yong;
Su, Shi‐Jian

Publication type:

Article

Improved All-Polymer Solar Cell Performance by Using Matched Polymer Acceptor.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 31, p. 5669, doi. 10.1002/adfm.201601037

By:

Shi, Shaohua;
Yuan, Jianyu;
Ding, Guanqun;
Ford, Michael;
Lu, Kunyuan;
Shi, Guozheng;
Sun, Jianxia;
Ling, Xufeng;
Li, Yong;
Ma, Wanli

Publication type:

Article

Unprecedented J-Aggregated Dyes in Pure Organic Solvents.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 16, p. 2756, doi. 10.1002/adfm.201505051

By:

Manzano, Hegoi;
Esnal, Ixone;
Marqués‐Matesanz, Tamara;
Bañuelos, Jorge;
López‐Arbeloa, Iñigo;
Ortiz, María J.;
Cerdán, Luis;
Costela, Angel;
García‐Moreno, Inmaculada;
Chiara, Jose Luis

Publication type:

Article

The Role of Heteroatoms Leading to Hydrogen Bonds in View of Extended Chemical Stability of Organic Semiconductors.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 42, p. 6679, doi. 10.1002/adfm.201503241

By:

Enengl, Christina;
Enengl, Sandra;
Havlicek, Marek;
Stadler, Philipp;
Glowacki, Eric D.;
Scharber, Markus C.;
White, Matthew;
Hingerl, Kurt;
Ehrenfreund, Eitan;
Neugebauer, Helmut;
Sariciftci, Niyazi Serdar

Publication type:

Article

Spiro Linkage as an Alternative Strategy for Promising Nonfullerene Acceptors in Organic Solar Cells.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 37, p. 5954, doi. 10.1002/adfm.201502413

By:

Wu, Xiao‐Feng;
Fu, Wei‐Fei;
Xu, Zheng;
Shi, Minmin;
Liu, Feng;
Chen, Hong‐Zheng;
Wan, Jun‐Hua;
Russell, Thomas P.

Publication type:

Article

Cation-Anion Interaction-Directed Molecular Design Strategy for Mechanochromic Luminescence.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 6, p. 747, doi. 10.1002/adfm.201302086

By:

Li, Gaocan;
Song, Feijie;
Wu, Di;
Lan, Jingbo;
Liu, Xingyan;
Wu, Jie;
Yang, Shuaijun;
Xiao, Dan;
You, Jingsong

Publication type:

Article

Benzobisthiazole as Weak Donor for Improved Photovoltaic Performance: Microwave Conductivity Technique Assisted Molecular Engineering.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 1, p. 28, doi. 10.1002/adfm.201301371

By:

Tsuji, Masashi;
Saeki, Akinori;
Koizumi, Yoshiko;
Matsuyama, Naoto;
Vijayakumar, Chakkooth;
Seki, Shu

Publication type:

Article

Three-dimensional self-assembly of millimetre-scale components.

Published in:

Nature, 1997, v. 386, n. 6621, p. 162, doi. 10.1038/386162a0

By:

Terfort, Andreas;
Bowden, Ned

Publication type:

Article

Architectural delights.

Published in:

Nature, 1994, v. 371, n. 6493, p. 106, doi. 10.1038/371106a0

By:

Gibson, Harry W.

Publication type:

Article

A chemically and electrochemically switchable molecular shuttle.

Published in:

Nature, 1994, v. 369, n. 6476, p. 133, doi. 10.1038/369133a0

By:

Bissell, Richard A.;
Cordova, Emilio

Publication type:

Article

Fifty years of herbicide research: comparing the discovery of trifluralin and halauxifen-methyl.

Published in:

Pest Management Science, 2018, v. 74, n. 1, p. 9, doi. 10.1002/ps.4657

By:

Epp, Jeffrey B.;
Schmitzer, Paul R.;
Crouse, Gary D.

Publication type:

Article

Rational Design, Synthesis and Evaluation of Novel Rodanine Derivatives for Antihyperglycemic Activity.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 4, p. 1794, doi. 10.1080/10406638.2020.1808795

By:

Mandal, Subhankar P.;
Reji, Anu;
Bhavimani, Guru;
Prabitha, P.;
Durai, Priya;
Yuvaraj, S.;
Shashank, A.;
Krishna, K. L.;
Kumar, B. R. Prashantha

Publication type:

Article

A Theoretical Design of Chiral Molecules through Conformational Lock towards Circularly Polarized Luminescence.

Published in:

Photonics, 2022, v. 9, n. 8, p. 532, doi. 10.3390/photonics9080532

By:

Wang, Lewen;
He, Tengfei;
Liao, Hailiang;
Luo, Yige;
Ou, Wen;
Yu, Yinye;
Yue, Wan;
Long, Guankui;
Wei, Xingzhan;
Zhou, Yecheng

Publication type:

Article

Machine learning driven web-based app platform for the discovery of monoamine oxidase B inhibitors.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-55628-y

By:

Kumar, Sunil;
Bhowmik, Ratul;
Oh, Jong Min;
Abdelgawad, Mohamed A.;
Ghoneim, Mohammed M.;
Al‑Serwi, Rasha Hamed;
Kim, Hoon;
Mathew, Bijo

Publication type:

Article

Investigation of the influence of temporary energy depositions on the structure of aqueous solutions.

Published in:

Metallurgical & Mining Industry, 2015, n. 12, p. 130

By:

Utelbayeva, Akmaral;
Sharipov, Rustam;
Utelbayev, Bolysbek;
Suleimenov, Essen

Publication type:

Article

A photo-triggered self-accelerated nanoplatform for multifunctional image-guided combination cancer immunotherapy.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40996-2

By:

Kang, Xiaoying;
Zhang, Yuan;
Song, Jianwen;
Wang, Lu;
Li, Wen;
Qi, Ji;
Tang, Ben Zhong

Publication type:

Article

Synergistic Optimization of Buried Interface by Multifunctional Organic–Inorganic Complexes for Highly Efficient Planar Perovskite Solar Cells.

Published in:

Nano-Micro Letters, 2023, v. 15, n. 1, p. 1, doi. 10.1007/s40820-023-01130-5

By:

Liu, Heng;
Lu, Zhengyu;
Zhang, Weihai;
Zhou, Hongkang;
Xia, Yu;
Shi, Yueqing;
Wang, Junwei;
Chen, Rui;
Xia, Haiping;
Wang, Hsing-Lin

Publication type:

Article

Computer-aided molecular design of (E)-N-Aryl-2-ethene-sulfonamide analogues as microtubule targeted agents in prostate cancer.

Published in:

Arabian Journal of Chemistry, 2019, v. 12, n. 8, p. 2150, doi. 10.1016/j.arabjc.2014.11.063

By:

Shiri, F.;
Bakhshayesh, S.M.;
Ghasemi, Jahan B.

Publication type:

Article

Rational Molecular Design of Indeno[1,2‐b]Quinoxaline‐Based Passivators with Multifunctional Groups to Effectively Retard Recombination and Enhance V<sub>oc</sub> in Perovskite Solar Cells.

Published in:

ChemSusChem, 2025, v. 18, n. 8, p. 1, doi. 10.1002/cssc.202401555

By:

Lin, Ying‐Sheng;
Chen, Chih‐Ping;
Lin, Chun‐Yu;
Jiang, Bing‐Huang;
Wu, Kuan‐Chang;
Chow, Tahsin J.;
Jay Chang, Yuan

Publication type:

Article

Nickel is a Different Pickle: Trends in Water Oxidation Catalysis for Molecular Nickel Complexes.

Published in:

ChemSusChem, 2020, v. 13, n. 24, p. 6629, doi. 10.1002/cssc.202002164

By:

Hessels, Joeri;
Masferrer‐Rius, Eduard;
Yu, Fengshou;
Detz, Remko J.;
Klein Gebbink, Robertus J. M.;
Reek, Joost N. H.

Publication type:

Article

An Insoluble Anthraquinone Dimer with Near‐Plane Structure as a Cathode Material for Lithium‐Ion Batteries.

Published in:

ChemSusChem, 2020, v. 13, n. 9, p. 2436, doi. 10.1002/cssc.201903227

By:

Yang, Jixing;
Su, Hai;
Wang, Zhuanping;
Sun, Pengfei;
Xu, Yunhua

Publication type:

Article

Benzoquinone‐ and Naphthoquinone‐Bearing Polymers Synthesized by Ring‐Opening Metathesis Polymerization as Cathode Materials for Lithium‐Ion Batteries.

Published in:

ChemSusChem, 2020, v. 13, n. 2, p. 334, doi. 10.1002/cssc.201902966

By:

Shi, Yeqing;
Sun, Pengfei;
Yang, Jixing;
Xu, Yunhua

Publication type:

Article

Molecular Design of Phenanthrenequinone Derivatives as Organic Cathode Materials.

Published in:

ChemSusChem, 2018, v. 11, n. 7, p. 1215, doi. 10.1002/cssc.201702344

By:

Zhao, Liu‐Bin;
Gao, Shu‐Ting;
He, Rongxing;
Shen, Wei;
Li, Ming

Publication type:

Article

Molecular Engineering of Organic Dyes with a Hole-Extending Donor Tail for Efficient All-Solid-State Dye-Sensitized Solar Cells.

Published in:

ChemSusChem, 2015, v. 8, n. 15, p. 2529, doi. 10.1002/cssc.201500309

By:

Lu, JianfENg;
Chang, Yu ‐ ChENg;
ChENg, Hsu ‐ Yang;
Wu, Hui ‐ Ping;
ChENg, Yibing;
Wang, Mingkui;
Diau, Eric Wei ‐ Guang

Publication type:

Article

Design, Synthesis, and Evaluation of Nonaqueous Silylamines for Efficient CO<sub>2</sub> Capture.

Published in:

ChemSusChem, 2014, v. 7, n. 1, p. 299, doi. 10.1002/cssc.201300438

By:

Switzer, Jackson R.;
Ethier, Amy L.;
Hart, Emily C.;
Flack, Kyle M.;
Rumple, Amber C.;
Donaldson, Jordan C.;
Bembry, Ashley T.;
Scott, OwEN M.;
Biddinger, Elizabeth J.;
Talreja, Manish;
Song, Myoung ‐ Geun;
Pollet, Pamela;
Eckert, Charles A.;
Liotta, Charles L.

Publication type:

Article

Enhancing the thermostability of Streptomyces cyaneofuscatus strain Ms1 tyrosinase by multi-factors rational design and molecular dynamics simulations.

Published in:

PLoS ONE, 2023, v. 18, n. 7, p. 1, doi. 10.1371/journal.pone.0288929

By:

Li, Zhengtao;
Zhao, Chen;
Li, Duanhua;
Wang, Lu

Publication type:

Article

Application of an R-group search technique in the molecular design of dipeptidyl boronic acid proteasome inhibitors.

Published in:

Journal of the Serbian Chemical Society, 2017, v. 82, n. 9, p. 1025, doi. 10.2298/JSC161227047T

By:

JIAN-BO TONG;
YUAN-YUAN LI;
GUO-YAN JIANG;
KANG-NAN LI

Publication type:

Article

One-Pot Synthesis of Functionalized Noble Metal Nanoparticles Using a Rationally Designed Phosphopeptide.

Published in:

Particle & Particle Systems Characterization, 2014, v. 31, n. 9, p. 971, doi. 10.1002/ppsc.201300381

By:

Papst, Stefanie;
Brimble, Margaret A.;
Tilley, Richard D.;
Williams, David E.

Publication type:

Article

Method for Characterization of Solvents for Physical Absorption Processes.

Published in:

Chemical Engineering & Technology, 2017, v. 40, n. 1, p. 28, doi. 10.1002/ceat.201500745

By:

Deschermeier, Regina;
Rehfeldt, Sebastian;
Klein, Harald

Publication type:

Article

Synthesis and Self-Assembling Properties of Carbohydrate- and Diarylethene-Based Photoswitchable Molecular Gelators.

Published in:

Molecules, 2023, v. 28, n. 17, p. 6228, doi. 10.3390/molecules28176228

By:

Aryal, Pramod;
Morris, Joedian;
Adhikari, Surya B.;
Bietsch, Jonathan;
Wang, Guijun

Publication type:

Article

Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations.

Published in:

Molecules, 2023, v. 28, n. 6, p. 2583, doi. 10.3390/molecules28062583

By:

Wang, Lifei;
Wang, Yan;
Yu, Yingxia;
Liu, Dong;
Zhao, Juan;
Zhang, Lulu

Publication type:

Article

The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor.

Published in:

Molecules, 2022, v. 27, n. 5, p. 1487, doi. 10.3390/molecules27051487

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Design, Characterization and Applications of Functional Nanomaterials.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7097, doi. 10.3390/molecules26237097

By:

Fabbiani, Marco;
Cesano, Federico;
Pellegrino, Francesco;
Negri, Chiara

Publication type:

Article

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates.

Published in:

Molecules, 2020, v. 25, n. 20, p. 4720, doi. 10.3390/molecules25204720

By:

Jóźwiak, Kinga;
Jezierska, Aneta;
Panek, Jarosław J.;
Goremychkin, Eugene A.;
Tolstoy, Peter M.;
Shenderovich, Ilya G.;
Filarowski, Aleksander;
Sánchez, Goar

Publication type:

Article

The Molecular Design of Active Sites in Nanoporous Materials for Sustainable Catalysis.

Published in:

Molecules, 2017, v. 22, n. 12, p. 2127, doi. 10.3390/molecules22122127

By:

Chapman, Stephanie;
Potter, Matthew E.;
Raja, Robert

Publication type:

Article

SOFTWARE INTEGRATION AT THE COMPUTER-AIDED DESIGN OF WIND POWER PLANTS.

Published in:

Electronics & Control Systems, 2014, v. 1, n. 39, p. 59, doi. 10.18372/1990-5548.39.7334

By:

Sineglazov, V. M.;
Kulbaka, A. V.

Publication type:

Article

COMPUTER-AIDED DESIGN OF MOTOR DRIVER FOR SOLAR POWER PLANT.

Published in:

Electronics & Control Systems, 2014, v. 1, n. 39, p. 37, doi. 10.18372/1990-5548.39.7328

By:

Sineglazov, V. M.;
Karabetsky, D. P.

Publication type:

Article

Design, Synthesis, and Antifungal Evaluation of Novel Benzoxazole Derivatives Containing a 1,2,3-Triazole Moiety.

Published in:

Journal of the Chinese Chemical Society, 2017, v. 64, n. 10, p. 1197, doi. 10.1002/jccs.201700129

By:

Jiang, Yu ‐ Qin;
Jia, Shu ‐ Hong;
Li, Xi ‐ Yong;
Sun, Ya ‐ Min;
Li, Wei;
Zhang, Wei ‐ Wei;
Xu, Gui ‐ Qing

Publication type:

Article

Recent Advances of Organic‐Inorganic Hybrid Fluorescent Hyperbranched Polymer: Synthesis, Performance Regulation Strategies and Applications.

Published in:

ChemPlusChem, 2024, v. 89, n. 12, p. 1, doi. 10.1002/cplu.202400302

By:

He, Yanyun;
Rui, Wu;
Yan, Zhao;
Feng, Weixu;
Zhao, Chenyu;
Yan, Hongxia

Publication type:

Article

Rational Molecular Design of Efficient Heavy‐Atom‐Free Photosensitizers for Cancer Photodynamic Therapy.

Published in:

ChemPlusChem, 2022, v. 87, n. 7, p. 1, doi. 10.1002/cplu.202200086

By:

Nguyen, Van‐Nghia;
Ha, Jeongsun;
Jeong, Hyunsun;
Cho, Moonyeon;
Kim, Gyongmi;
Yoon, Juyoung

Publication type:

Article