Copper-catalyzed direct regioselective C5–H alkylation reactions of functionalized indoles with α-diazomalonates

Tomohiro Isono, Shingo Harada, Mai Yanagawa and Tetsuhiro Nemoto

Chem. Sci., 2025
DOI: 10.1039/D5SC03417E

Quantum chemical calculations for reaction prediction in the development of synthetic methodologies

Hiroki Hayashi, Satoshi Maeda and Tsuyoshi Mita

Chem. Sci., 2023, 14, 11601
DOI: 10.1039/D3SC03319H

Enantioselective total syntheses of six natural and two proposed meroterpenoids fromPsoralea corylifolia

Xiao-Wei Chen, Zi-Chao Hou, Chi Chen, Ling-Hui Zhang, Meng-En Chen and Fu-Min Zhang

Chem. Sci., 2023, 14, 5699
DOI: 10.1039/D3SC00582H

An invocation for computational evaluation of isomerization transforms: cationic skeletal reorganizations as a case study

Alexander W. Schuppe, Yannan Liu and Timothy R. Newhouse

Nat. Prod. Rep., 2021, 38, 510
DOI: 10.1039/D0NP00005A

Molecular inspired electrocatalyst materials for environmental remediation

Jonathan J. Calvillo Solis, Alexandria Castillo, Sheng Yin, Christian Sandoval-Pauker, Neidy Ocuane, Diego Puerto-Diaz, Nasim Jafari and Dino Villagrán

Inorg. Chem. Front., 2023, 10, 6160
DOI: 10.1039/D3QI01248D

3,28-Diacetoxylup-20(29)-ene-30-oic Acid and Its ω-Bromoalkyl Esters

D. V. Ponomaryov, L. R. Grigorʼeva, A. V. Nemtarev, O. V. Tsepaeva, V. F. Mironov, O. I. Gnezdilov and I. S. Antipin

Russ J Org Chem, 2020, 56, 626
DOI: 10.1134/S1070428020040107

Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids

Masha Elkin, Anthony C. Scruse, Aneta Turlik and Timothy R. Newhouse

Angew Chem Int Ed, 2019, 58, 1025
DOI: 10.1002/anie.201810566

The impacts of benzoyl and benzyl groups on the non-covalent interactions and electronic properties of glycosyl acceptors

Shengyong Zhu, Chunjun Qin, Yuying Wang, Jing Hu, Jian Yin and Qingjun You

Journal of Carbohydrate Chemistry, 2024, 43, 51
DOI: 10.1080/07328303.2024.2366770

Computation-guided asymmetric total syntheses of resveratrol dimers

Masaya Nakajima, Yusuke Adachi and Tetsuhiro Nemoto

Nat Commun, 2022, 13
DOI: 10.1038/s41467-021-27546-4

Quantum Insights Into Fatty Acids, Antioxidant Mechanisms, and Molecular Docking Studies in Anacamptis papilionacea

Taşkın Basılı, Erdi Can Aytar, Mayker Lazaro Dantas Miranda, Bengisu Şentürk and Yasemin Özdener Kömpe

Lipids, 2025
DOI: 10.1002/lipd.12448

Applications of Quantum Chemistry in Biomimetic Syntheses of Polycyclic Furanocembrane Derivatives

Di Wang, Tao Zhou, Jianfeng Ren, Jonathan D. Hirst, Zhanghua Gao and Bencan Tang

Synlett, 2024, 35, 565
DOI: 10.1055/a-2239-6577

Computation-Guided Total Synthesis of Vitisinol G

Masaya Nakajima, Toshiyasu Yamauchi, Yusuke Adachi and Tetsuhiro Nemoto

Chem. Pharm. Bull., 2022, 70, 735
DOI: 10.1248/cpb.c22-00438

Spokewise Total Syntheses of Four Erythrina Alkaloids and Telescoped Syntheses of Six Additional Alkaloids

Yue-Hong Hu, Zhang-Yan Gan, Qin-Tong Li, Yu-Ting Chen, Meng-En Chen, Ling-Hui Zhang, Jin-Chi Zou and Fu-Min Zhang

J. Org. Chem., 2024, 89, 14164
DOI: 10.1021/acs.joc.4c01537

Autonomous Discovery in the Chemical Sciences Part I: Progress

Connor W. Coley, Natalie S. Eyke and Klavs F. Jensen

Angew Chem Int Ed, 2020, 59, 22858
DOI: 10.1002/anie.201909987

Synthetic strategy toward ineleganolide: A cautionary tale

Alexander Q. Cusumano, K.N. Houk and Brian M. Stoltz

Tetrahedron, 2021, 93, 132289
DOI: 10.1016/j.tet.2021.132289

Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges

Christian Sandoval-Pauker, Sheng Yin, Alexandria Castillo, Neidy Ocuane, Diego Puerto-Diaz and Dino Villagrán

ACS EST Eng., 2024, 4, 66
DOI: 10.1021/acsestengg.3c00227

Bond strength and computational analysis for silane coupling treatments on the adhesion of resin block for CAD/CAM crowns

Kou TSUKAGOSHI, Masatsugu HIROTA, Rie NOMOTO and Tohru HAYAKAWA

Dent. Mater. J., 2020, 39, 844
DOI: 10.4012/dmj.2019-139

Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Younas Aouine, Aaziz Jmiai, Anouar Alami, Abdallah El Asri, Souad El Issami and Idriss Bakas

Chemistry, 2021, 3, 704
DOI: 10.3390/chemistry3030049

Quantum Mechanical Prediction and Experimental Verification of Au(I)-Catalyzed Substitution-Controlled Syntheses of 1H-Pyrido[4,3-b]indole and Spiro[indoline-3,3′-pyridine] Derivatives

Jiang Zhu, Jiaji Li, Lianjie Zhang, Shitao Sun, Zhaobo Wang, Xiang Li, Lu Yang, Maosheng Cheng, Bin Lin and Yongxiang Liu

J. Org. Chem., 2023, 88, 5483
DOI: 10.1021/acs.joc.2c03104

Synthesis and antifungal activity of hexahydropyrrolidoindole alkaloids

Yujie Zhou, Shoude Ma, Xiaohan Li, Xinye Liu, Jie Gao, Dingding Lü, Ya Wang and Shaojun Zheng

Natural Product Research, 2025, 39, 4144
DOI: 10.1080/14786419.2024.2333047

Systematic Search for Transition States in Complex Molecules: Computational Analyses of Regio- and Stereoselective Interflavan Bond Formation in Flavan-3-ols

Daisuke Urabe and Keisuke Fukaya

HETEROCYCLES, 2021, 102, 1061
DOI: 10.3987/REV-20-943

Autonome Entdeckung in den chemischen Wissenschaften, Teil I: Fortschritt

Connor W. Coley, Natalie S. Eyke and Klavs F. Jensen

Angewandte Chemie, 2020, 132, 23054
DOI: 10.1002/ange.201909987

Theoretical Analysis of Multi-conformational Transition States and Diastereo/Regio-selective Reactions in Natural Product Synthesis

Daisuke Urabe and Keisuke Fukaya

J. Synth. Org. Chem. Jpn., 2024, 82, 1079
DOI: 10.5059/yukigoseikyokaishi.82.1079

Total Synthesis of (+)-Hinckdentine A: Harnessing Noncovalent Interactions for Organocatalytic Bromination

Zhuwei Ruan, Min Wang, Chen Yang, Lili Zhu, Zhishan Su and Ran Hong

JACS Au, 2022, 2, 793
DOI: 10.1021/jacsau.2c00048

Use of the N–O Bonds in N-Mesyloxyamides and N-Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides: A Combined Experimental and Theoretical Study

Lucca Pfitzer, Juliane Heitkämper, Johannes Kästner and René Peters

Synthesis, 2023, 55, 2460
DOI: 10.1055/s-0042-1751447

An Undergraduate Chemistry Lab Exploring Computational Cost and Accuracy: Methane Combustion Energy

Mark E. Wolf, J. Widener Norris, Herb Fynewever, Justin M. Turney and Henry F. Schaefer

J. Chem. Educ., 2022, 99, 1479
DOI: 10.1021/acs.jchemed.1c01243

Computational decoding

Jungmin Eun and Timothy R. Newhouse

Nat Rev Chem, 2022, 6, 168
DOI: 10.1038/s41570-022-00360-2

Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids

Masha Elkin, Anthony C. Scruse, Aneta Turlik and Timothy R. Newhouse

Angewandte Chemie, 2019, 131, 1037
DOI: 10.1002/ange.201810566

Total Synthesis of Paspaline A and Emindole PB Enabled by Computational Augmentation of a Transform-Guided Retrosynthetic Strategy

Daria E. Kim, Joshua E. Zweig and Timothy R. Newhouse

J. Am. Chem. Soc., 2019, 141, 1479
DOI: 10.1021/jacs.8b13127

Synthetic Studies on Selective, Proapoptotic Isomalabaricane Triterpenoids Aided by Computational Techniques

Yaroslav D. Boyko, Christopher J. Huck, Shang Ning, Alexander S. Shved, Cheng Yang, Tiffany Chu, Emily J. Tonogai, Paul J. Hergenrother and David Sarlah

J. Am. Chem. Soc., 2021, 143, 2138
DOI: 10.1021/jacs.0c12569

A Computational Study on the Stereo- and Regioselective Formation of the C4α–C6′ Bond of Tethered Catechin Moieties by an Exhaustive Search of the Transition States

Keisuke Fukaya, Akiko Saito, Noriyuki Nakajima and Daisuke Urabe

J. Org. Chem., 2019, 84, 2840
DOI: 10.1021/acs.joc.8b03263

Total Synthesis of Natural Products with Bridged Bicyclo[m.n.1] Ring Systems via Type II [5 + 2] Cycloaddition

Long Min, Xin Liu and Chuang-Chuang Li

Acc. Chem. Res., 2020, 53, 703
DOI: 10.1021/acs.accounts.9b00640