Works about COMPUTER-assisted molecular design

Results: 371

Fully non-fused electron acceptor solar cells with 18% efficiency via a synergistic peripheral substituent strategy.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60650-3

By:

Wang, Yeye;
Yang, Mingqun;
Chen, Zhili;
Zhong, Jianbin;
Zhao, Feixiang;
Wei, Wenkui;
Yuan, Xiyue;
Zhang, Wei;
Ma, Zaifei;
He, Zhicai;
Liu, Zhitian;
Huang, Fei;
Cao, Yong;
Duan, Chunhui

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

Enhancing hydrolysis of lignocellulosic biomass through molecular modification of lytic polysaccharide monooxygenase from Aspergillus niger.

Published in:

Cellulose, 2024, v. 31, n. 12, p. 7353, doi. 10.1007/s10570-024-06047-9

By:

Chen, Ru;
Yu, Shuo;
Chen, Feifan;
Cui, Xinyu;
Wang, Shuang;
Zhang, Huan;
Zhang, Cuiying;
Du, Liping;
Ma, Lijuan

Publication type:

Article

Computational Design and Experimental Validation of an Orthogonal X-bond/H-bond System to Improve the Binding Affinity and Recognition Specificity between Anesthetic Protein Kinase Cι and its Pseudosubstrate Peptide.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 7, p. 971, doi. 10.1142/S2737416524500236

By:

Kuang, Rong;
Li, Yamin;
Zhang, Chonghui;
Zhao, Qiumin;
Tan, Jinyi;
Ji, Shiyan;
Zhang, Wei

Publication type:

Article

Optimised nanobody-based quenchbodies for enhanced protein detection.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-08359-3

By:

Cater, Jordan H.;
El Salamouni, Nehad S.;
Mansour, Ghada H.;
Hutchinson, Sebastian;
Mc Guinness, Conall;
Mueller, Stefan H.;
Spinks, Richard R.;
Shanmugam, Nirukshan;
Pichard-Kostuch, Adeline;
Zahoransky, Viktor;
Ghodke, Harshad;
Ribezzi-Crivellari, Marco;
Yu, Haibo;
van Oijen, Antoine M.;
Griffiths, Andrew D.;
Spenkelink, Lisanne M.

Publication type:

Article

Recent advances in organic luminescent materials with narrowband emission.

Published in:

NPG Asia Materials, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41427-021-00318-8

By:

Ha, Jung Min;
Hur, Seon Hyoung;
Pathak, Ambika;
Jeong, Ji-Eun;
Woo, Han Young

Publication type:

Article

A SIMULATION STUDY OF BASIC DIGITAL CIRCUITS USING MOLECULAR DIODES.

Published in:

i-Manager's Journal on Electronics Engineering, 2017, v. 7, n. 3, p. 7, doi. 10.26634/jele.7.3.13559

By:

MARANI, ROBERTO;
PERRI, ANNA GINA

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

Uncertainty quantification with graph neural networks for efficient molecular design.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-58503-0

By:

Chen, Lung-Yi;
Li, Yi-Pei

Publication type:

Article

Modulation of delayed fluorescence pathways via rational molecular engineering.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-56987-4

By:

Debnath, Sanchari;
Ramkissoon, Pria;
Salzner, Ulrike;
Hall, Christopher R.;
Panjwani, Naitik A.;
Kim, Woojae;
Smith, Trevor A.;
Patil, Satish

Publication type:

Article

A dendritic hexamer acceptor enables 19.4% efficiency with exceptional stability in organic solar cells.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-56225-x

By:

Jia, Tao;
Lin, Tao;
Yang, Yang;
Wu, Lunbi;
Cai, Huimin;
Zhang, Zesheng;
Lin, Kangfeng;
Hai, Yulong;
Luo, Yongmin;
Ma, Ruijie;
Li, Yao;
Dela Peña, Top Archie;
Liu, Sha;
Zhang, Jie;
Liu, Chunchen;
Chen, Junwu;
Wu, Jiaying;
Liu, Shengjian;
Huang, Fei

Publication type:

Article

An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis.

Published in:

Molecular Informatics, 2023, v. 42, n. 12, p. 1, doi. 10.1002/minf.202300072

By:

Wang, Xiaoyu;
Zhang, Xinyuan;
Zhou, Jie;
Wang, Weiping;
Wang, Xiaoliang;
Xu, Bailing

Publication type:

Article

On the Misleading Use of QF32 for QSAR Model Comparison.

Published in:

Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800029

By:

Consonni, Viviana;
Todeschini, Roberto;
Ballabio, Davide;
Grisoni, Francesca

Publication type:

Article

Cheminformatics in Drug Discovery, an Industrial Perspective.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800041

By:

Chen, Hongming;
Kogej, Thierry;
Engkvist, Ola

Publication type:

Article

Application of Generative Autoencoder in <italic>De Novo</italic> Molecular Design.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700123

By:

Blaschke, Thomas;
Olivecrona, Marcus;
Engkvist, Ola;
Bajorath, Jürgen;
Chen, Hongming

Publication type:

Article

De novo Drug Design - Ye olde Scoring Problem Revisited.

Published in:

2017

By:

Schneider, Gisbert;
Funatsu, Kimito;
Okuno, Yasushi;
Winkler, Dave

Publication type:

Editorial

Applicability Domains and Consistent Structure Generation.

Published in:

Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600032

By:

Kaneko, Hiromasa;
Funatsu, Kimito

Publication type:

Article

Multiple-parameter Optimization in Drug Discovery: Example of the 5-HT1B GPCR.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 599, doi. 10.1002/minf.201600056

By:

Glen, Robert Charles;
Galloway, Warren R. J. D.;
Spring, David R.;
Liwiki, Gemma

Publication type:

Article

Contents: Mol. Inf. 5/2015.

Published in:: Molecular Informatics, 2015, v. 34, n. 5, p. 258, doi. 10.1002/minf.201590010
Publication type:: Article

Virtually Designed Triclosan-Based Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis and of Plasmodium falciparum.

Published in:

Molecular Informatics, 2015, v. 34, n. 5, p. 292, doi. 10.1002/minf.201400141

By:

Owono Owono, Luc C.;
Ntie‐Kang, Fidele;
Keita, Melalie;
Megnassan, Eugene;
Frecer, Vladimir;
Miertus, Stanislav

Publication type:

Article

Data Mining of Chemogenomics Data Using Bi-Modal PLS Methods and Chemical Interpretation for Molecular Design.

Published in:

Molecular Informatics, 2014, v. 33, n. 11/12, p. 749, doi. 10.1002/minf.201400061

By:

Hasegawa, Kiyoshi;
Funatsu, Kimito

Publication type:

Article

Graphical Abstract: Mol. Inf. 4/2014.

Published in:: Molecular Informatics, 2014, v. 33, n. 4, p. 252, doi. 10.1002/minf.201490010
Publication type:: Article

Perovskite Solar Cells: High‐Performance and Stable Perovskite Solar Cells Based on Dopant‐Free Arylamine‐Substituted Copper(II) Phthalocyanine Hole‐Transporting Materials (Adv. Energy Mater. 26/2019).

Published in:

Advanced Energy Materials, 2019, v. 9, n. 26, p. N.PAG, doi. 10.1002/aenm.201970104

By:

Feng, Yaomiao;
Hu, Qikun;
Rezaee, Ehsan;
Li, Minzhang;
Xu, Zong‐Xiang;
Lorenzoni, Andrea;
Mercuri, Francesco;
Muccini, Michele

Publication type:

Article

High‐Performance and Stable Perovskite Solar Cells Based on Dopant‐Free Arylamine‐Substituted Copper(II) Phthalocyanine Hole‐Transporting Materials.

Published in:

Advanced Energy Materials, 2019, v. 9, n. 26, p. N.PAG, doi. 10.1002/aenm.201901019

By:

Feng, Yaomiao;
Hu, Qikun;
Rezaee, Ehsan;
Li, Minzhang;
Xu, Zong‐Xiang;
Lorenzoni, Andrea;
Mercuri, Francesco;
Muccini, Michele

Publication type:

Article

Recent Development of Quinoxaline Based Polymers/Small Molecules for Organic Photovoltaics.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 21, p. n/a, doi. 10.1002/aenm.201700575

By:

Gedefaw, Desta;
Prosa, Mario;
Bolognesi, Margherita;
Seri, Mirko;
Andersson, Mats R.

Publication type:

Article

Thiophene Rings Improve the Device Performance of Conjugated Polymers in Polymer Solar Cells with Thick Active Layers.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 19, p. n/a, doi. 10.1002/aenm.201700519

By:

Duan, Chunhui;
Gao, Ke;
Colberts, Fallon J. M.;
Liu, Feng;
Meskers, Stefan C. J.;
Wienk, Martijn M.;
Janssen, René A. J.

Publication type:

Article

Small is Powerful: Recent Progress in Solution-Processed Small Molecule Solar Cells.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 10, p. n/a, doi. 10.1002/aenm.201602242

By:

Collins, Samuel D.;
Ran, Niva A.;
Heiber, Michael C.;
Nguyen, Thuc-Quyen

Publication type:

Article

Suppression of Water Absorption by Molecular Design of Ionic Liquid Electrolyte for Li-Air Battery.

Published in:

Advanced Energy Materials, 2017, v. 7, n. 3, p. n/a, doi. 10.1002/aenm.201601753

By:

Thomas, Morgan L.;
Oda, Yoshiki;
Tatara, Ryoichi;
Kwon, Hoi‐Min;
Ueno, Kazuhide;
Dokko, Kaoru;
Watanabe, Masayoshi

Publication type:

Article

Inter-Fullerene Electronic Coupling Controls the Efficiency of Photoinduced Charge Generation in Organic Bulk Heterojunctions.

Published in:

Advanced Energy Materials, 2016, v. 6, n. 24, p. n/a, doi. 10.1002/aenm.201601427

By:

Larson, Bryon W.;
Reid, Obadiah G.;
Coffey, David C.;
Avdoshenko, Stanislav M.;
Popov, Alexey A.;
Boltalina, Olga V.;
Strauss, Steven H.;
Kopidakis, Nikos;
Rumbles, Garry

Publication type:

Article

Side-Chain Engineering for Fine-Tuning of Energy Levels and Nanoscale Morphology in Polymer Solar Cells.

Published in:

Advanced Energy Materials, 2014, v. 4, n. 10, p. n/a, doi. 10.1002/aenm.201400087

By:

Lee, Jaewon;
Kim, Min;
Kang, Boseok;
Jo, Sae Byeok;
Kim, Heung Gyu;
Shin, Jisoo;
Cho, Kilwon

Publication type:

Article

Computer-aided molecular design of solvents for accelerated reaction kinetics.

Published in:

Nature Chemistry, 2013, v. 5, n. 11, p. 952, doi. 10.1038/nchem.1755

By:

Struebing, Heiko;
Ganase, Zara;
Karamertzanis, Panagiotis G.;
Siougkrou, Eirini;
Haycock, Peter;
Piccione, Patrick M.;
Armstrong, Alan;
Galindo, Amparo;
Adjiman, Claire S.

Publication type:

Article

Organic photochemistry: Exciting excited-state aromaticity.

Published in:

Nature Chemistry, 2012, v. 4, n. 12, p. 969, doi. 10.1038/nchem.1518

By:

Ottosson, Henrik

Publication type:

Article

Biophysics: Breaking out of the cage.

Published in:

Nature Chemistry, 2011, v. 3, n. 11, p. 837, doi. 10.1038/nchem.1182

By:

Chou, Chia-Ching;
Buehler, Markus J.

Publication type:

Article

Enzyme catalysis: C-H activation is a Reiske business.

Published in:

Nature Chemistry, 2011, v. 3, n. 5, p. 342, doi. 10.1038/nchem.1038

By:

Bruner, Steven D.

Publication type:

Article

A REVIEW ON RECENT PROGRESS OF R&D FOR HIGH-TEMPERATURE RESISTANT POLYMER DIELECTRICS AND THEIR APPLICATIONS IN ELECTRICAL AND ELECTRONIC INSULATION.

Published in:

Reviews on Advanced Materials Science, 2016, v. 46, n. 1, p. 22

By:

Xiu-Min Zhang;
Jin-Gang Liu;
Shi-Yong Yang

Publication type:

Article

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

Probing the Lewis Acidity of Boronic Acids through Interactions with Arene Substituents.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202104044

By:

Jian, Jie;
Hammink, Roel;
McKenzie, Christine J.;
Bickelhaupt, F. Matthias;
Poater, Jordi;
Mecinović, Jasmin

Publication type:

Article

Cover Feature: Rational Molecular Design of Multifunctional Blue‐Emitting Materials Based on Phenanthroimidazole Derivatives. (Chem. Eur. J. 25/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 25, p. 7187, doi. 10.1002/chem.202100498

By:

Chen, Xiang;
Zhang, Hao;
Tan, Hong‐Ji;
Yang, Liu;
Qin, Peng;
Zheng, Xu‐Hui;
Tang, Shan‐Shun;
Liu, Yu;
Tong, Qing‐Xiao

Publication type:

Article