Selection of research articles utilizing Spartan software:
Brandon W. Alexander, Noah M. Bartfield, Vaani Gupta, Brandon Q. Mercado, Mark Del Campo, Seth B. Herzon*.
An oxidative photocyclization approach to the synthesis of Securiflustra securifrons alkaloids. Science 2024, 383,
849-854. https://www.science.org/doi/10.1126/science.adl6163
Hugo A. Sanchez-Martinez, Juan A. Moran-Pinzon, Esther del Olmo Fernandez, David Lopez Eguiluz, Jose F.
Adserias Vistue, Jose L. Lopez-Perez,* and Estela Guerrero De Leon*. Synergistic Combination of NAPROC-13 and
NMR 13C DFT Calculations: A Powerful Approach for Revising the Structure of Natural Products. J. Nat. Prod. 2023,
86, 2252−2261. https://pubs.acs.org/doi/10.1021/acs.jnatprod.3c00437
Otso Peräkylä,*Torsten Berndt, Lauri Franzon, Galib Hasan, Melissa Meder, Rashid R. Valiev, Christopher David
Daub, Jonathan G. Varelas ,Franz M. Geiger, Regan J. Thomson, Matti Rissanen, Theo Kurtén, and Mikael Ehn*.
Large Gas-Phase Source of Esters and Other Accretion Products in the Atmosphere. J. Am. Chem. Soc. 2023, 145,
7780−7790. https://pubs.acs.org/doi/10.1021/jacs.2c10398
Maja Lopandic, Fatima Merza, and John F. Honek*. Thermodynamic Overview of Bioconjugation Reactions
Pertinent to Lysine and Cysteine Peptide and Protein Residues. Compounds 2023, 3, 464–503.
https://www.mdpi.com/2673-6918/3/3/35
Monika Warzecha, Graeme Morris, Andrew J. McLean, Jesus Calvo-Castro*, and Callum J. McHugh*. Detection of
Nitroaromatic and Peroxide-Based Explosives with Amine- and Phosphine-Functionalized Diketopyrrolopyrroles.
ACS Appl. Mater. Interfaces 2023, 15, 23, 27915–27927. https://pubs.acs.org/doi/10.1021/acsami.3c02714
Maria Karlsson, Joakim Romson, Thomas Elder, Åsa Emmer*, and Martin Lawoko*. Lignin Structure and Reactivity
in the Organosolv Process Studied by NMR Spectroscopy, Mass Spectrometry, and Density Functional Theory.
Biomacromolecules 2023, 24, 5, 2314–2326. https://pubs.acs.org/doi/10.1021/acs.biomac.3c00186
Estela Guerrero De Leon, Hugo Sanchez-Martinez, Juan A. Moran-Pinzon, Esther del Olmo Fernandez,
and Jose L. Lopez-Perez*. Computational Structural Revision of Elaeophorbate and Other Triterpenoids with theHelp of NAPROC-13. A New Strategy for Structural Revision of Natural Products. J. Nat. Prod. 2023, 86, 897−908.
https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.2c01135
K. J. Winchell, Patrick Y. Yee, Yolanda L. Li, Alexander F. Simafranca, Julia Chang, Christian Beren, Xinyu Liu, Diego
Garcia Vidales, Robert J. Thompson, Charlene Z. Salamat, Quynh M. Duong, Robert S. Jordan, Benjamin J.
Schwartz, William M. Gelbart, Yves Rubin*, and Sarah H. Tolbert*. Designing Amphiphilic Conjugated
Polyelectrolytes for Self-Assembly into Straight-Chain Rod-like Micelles. Macromolecules 2023, 56, 8, 3160–3170.
https://pubs.acs.org/doi/10.1021/acs.macromol.2c02057
Shahzaib Ahamad*, Kanipakam Hema, and Dinesh Gupta*. Identification of Novel Tau-Tubulin Kinase 2 Inhibitors
Using Computational Approaches. ACS Omega 2023, 8, 14, 13026–13037.
https://pubs.acs.org/doi/10.1021/acsomega.3c00225
Kiran K. Yalamanchi*, Yang Li, Tairan Wang, M. Monge-Palacios, S. Mani Sarathy. Large-scale thermochemistrycalculations for combustion models. Applications in Energy and Combustion Science. 2022, 12, 100084.
https://doi.org/10.1016/j.jaecs.2022.100084
McGeoch*, J.E.M., McGeoch, M.W. Chiral 480 nm absorption in the hemoglycin space polymer: a possible link to
replication. Sci Rep 2022, 12, 16198. https://doi.org/10.1038/s41598-022-21043-4

Tsuyoshi Wauke, Novriyandi Hanif, Sean Ohlinger, Nicole Joy de Voogd, Viqqi Kurnianda, Takahiro Jomori, andJunichi Tanaka*. Amitorin, a Cytotoxic Diterpenoid from a Sponge Halichondria sp. Chem. Lett. 2022, 51, 11,1080-1082. https://www.journal.csj.jp/doi/10.1246/cl.220371
Jia-Meng Jiang, Ze-Hui Shi, Xue-Wen Yang, Dan Zhu, Bao-Jun Zhao, Yue Gao, Dan Xia, Zhi-Qi Yin*, and Ke Pan*.
Structural Revision of the Stemona Alkaloids Tuberostemonine O, Dehydrocroomines A and B, and Dehydrocroomine
J. Nat. Prod. 2022 85 (8), 2110-2115. https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.2c00332
Chiara Borsari, Erhan Keles, Jacob A. McPhail, Alexander Schaefer, Rohitha Sriramaratnam, Wojciech Goch,
Thorsten Schaefer, Martina De Pascale, Wojciech Bal, Matthias Gstaiger, John E. Burke, and Matthias P.
Wymann*. Covalent Proximity Scanning of a Distal Cysteine to Target PI3Kα. J. Am. Chem. Soc. 2022, 144, 14,6326–6342. https://pubs.acs.org/doi/10.1021/jacs.1c13568
Murray G. Rosenberg and Udo H. Brinker*. Carbene Routes to Cyclopropatetrahedrane. J. Org. Chem. 2022, 87,
24, 16902–16906. https://pubs.acs.org/doi/10.1021/acs.joc.2c02217
Hang-Fei Tu, Aliénor Jeandin, and Marcos G. Suero*. Catalytic Synthesis of Cyclopropenium Cations with RhCarbynoids. J. Am. Chem. Soc. 2022, 144, 37, 16737–16743. https://pubs.acs.org/doi/10.1021/jacs.2c07769
Anna M. Costa*, Víctor Cascales, Alejandro Castro-Alvarez, and Jaume Vilarrasa*. Computational Study of theStability of Pyrrolidine-Derived Iminium Ions: Exchange Equilibria between Iminium Ions and CarbonylCompounds. ACS Omega 2022, 7, 22, 18247–18258. https://pubs.acs.org/doi/10.1021/acsomega.1c07020
Dan Xia, Zi-Han Wang, Jia-Meng Jiang, Xue-Wen Yang, Yue Gao, Yin-Ying Xu, Lin-Yue Chang, Dan Zhu, Bao-Jun
Zhao, Xin-Liu Zhu, Jian Zhang, Zhi-Qi Yin,* and Ke Pan*. Lycojapomines A−E: Lycopodium Alkaloids with Anti-Renal
Fibrosis Potential from Lycopodium japonicum. Org. Lett. 2022, 24, 25, 4684–4688.
https://pubs.acs.org/doi/abs/10.1021/acs.orglett.2c01877
Naoaki Kurisawa, Arihiro Iwasaki*, Kazuya Teranuma, Shingo Dan, Chikashi Toyoshima, Masaru Hashimoto, andKiyotake Suenaga*. Structural Determination, Total Synthesis, and Biological Activity of Iezoside, a Highly Potent
Ca2+-ATPase Inhibitor from the Marine Cyanobacterium Leptochromothrix valpauliae. J. Am. Chem. Soc. 2022,
144, 24, 11019–11032. https://pubs.acs.org/doi/pdf/10.1021/jacs.2c04459
Marco Masi, Stefany Castaldi, Francisco Sautua, Gennaro Pescitelli*, Marcelo Anibal Carmona, and Antonio
Evidente*. Truncatenolide, a Bioactive Disubstituted Nonenolide Produced by Colletotrichum truncatum, theCausal Agent of Anthracnose of Soybean in Argentina: Fungal Antagonism and SAR Studies. J. Agric. Food
Chem. 2022, 70, 32, 9834–9844. https://pubs.acs.org/doi/10.1021/acs.jafc.2c02502
Tappey H. Jones*, Daniel P. Harrison, Carla Menegatti, Emily Mevers, Kenneth Knott, Paul Marek, Derek A.
Hennen, Matt T. Kasson, Angie M. Macias, Brian Lovett, and Ralph A. Saporito. Deoxybuzonamine Isomers from
the Millipede Brachycybe lecontii (Platydesmida: Andrognathidae). J. Nat. Prod. 2022, 85, 4, 1134–1140.
https://pubs.acs.org/doi/10.1021/acs.jnatprod.2c00077
Tayeb Kakeshpour and Ad Bax*. Simultaneous Quantification of H2O2 and Organic Hydroperoxides by 1H NMR
Spectroscopy. Anal. Chem. 2022, 94, 15, 5729–5733. https://pubs.acs.org/doi/10.1021/acs.analchem.2c00264

J. Grant Hill and Anthony C. Legon*. Radial Potential Energy Functions of Linear Halogen-Bonded Complexes
YX···ClF (YX = FB, OC, SC, N2) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner andOuter Complexes. J. Phys. Chem. A 2022, 126, 16, 2511–2521. https://pubs.acs.org/doi/10.1021/acs.jpca.2c01205
Leiyang Lv*, Huijun Qian, Anna B. Crowell, Shuming Chen*, and Zhiping Li*. Pd/NHC-Controlled Regiodivergent
Defluorinative Allylation of gem-Difluorocyclopropanes with Allylboronates. ACS Catal. 2022, 12, 11, 6495–6505.
https://pubs.acs.org/doi/10.1021/acscatal.2c01391
Zeynep Mine S¸enol, Serap Çetinkaya, Ali Fazıl Yenidünya, Faika Basoglu-Ünal, Abdulilah Ece*.
Epichlorohydrin and tripolyphosphate-crosslinked chitosan–kaolin composite for Auramine O dye removal from
aqueous solutions: Experimental study and DFT calculations. Int. J. Biol. 2022, 119, 318-330.
https://www.sciencedirect.com/science/article/abs/pii/S0141813022000095
Danielle T. Webb, Matthew R. Nagorzanski, David M. Cwiertny, and Gregory H. LeFevre*. Combining
Experimental Sorption Parameters with QSAR to Predict Neonicotinoid and Transformation Product Sorption to
Carbon Nanotubes and Granular Activated Carbon. ACS EST Water 2022, 2, 1, 247–258.
https://pubs.acs.org/doi/10.1021/acsestwater.1c00492
Aidan W. McFord, Craig P. Butts*, Natalie Fey*, and Roger W. Alder*. 3× Axial vs 3× Equatorial: The ΔGGA Value
Is a Robust Computational Measure of Substituent Steric Effects. J. Am. Chem. Soc. 2021, 143, 34, 13573–13578.
https://pubs.acs.org/doi/10.1021/jacs.1c04247
Sekiha Ishikawa, Yoshikazu Masuyama, Takeshi Adachi, Takeshi Shimonishi, Shotaro Morimoto, and Yoo Tanabe*.
Synthesis of Naphthaleman Family Utilizing Regiocontrolled Benzannulation: Unique Molecules Composed ofMultisubstituted Naphthalenes. ACS Omega 2021, 6, 48, 32682–32694.
https://pubs.acs.org/doi/10.1021/acsomega.1c04413
Corey A. Baldasare and Paul G. Seybold*. Computational Estimation of the Aqueous Acidities of Alcohols,
Hydrates, and Enols. J. Phys. Chem. A. 2021, 125, 17, 3600-3605.
https://pubs.acs.org/doi/10.1021/acs.jpca.1c01330
W. Buijs*. Molecular Modeling Study to the Relation between Structure of LPEI, Including Water-Induced Phase
Transitions and CO2 Capturing Reactions. Ind. Eng. Chem. Res. 2021, 60 (30), 11309-11316.
https://pubs.acs.org/doi/pdf/10.1021/acs.iecr.1c00846
Carl Jacky Saint-Louis, David J. Warner, Katie S. Keane, Melody D. Kelley, Connor M. Meyers, and Silas C.
Blackstock*. Photo-Electroswitchable Arylaminoazobenzenes. J. Org. Chem. 2021, 86, 17, 11341–11353.
https://pubs.acs.org/doi/10.1021/acs.joc.1c00763?ref=PDF
Siddharth Iyer, Matti P. Rissanen, Rashid Valiev, Shawon Barua, Jordan E. Krechmer, Joel Thornton, Mikael Ehn &Theo Kurtén. Molecular mechanism for rapid autoxidation in α-pinene ozonolysis. Nat. Commun. 2021, 12, 878.
https://doi.org/10.1038/s41467-021-21172-w
Priyanka Venkatachalam, Savithiri Ganesan, Subadevi Rengapillai*, and Sivakumar Marimuthu*. GradualDevelopment of Maricite NaMnPO4 with the Influence of Diol Chain Length on the Polyol Process of
Surpassed Sodium Intercalation. Ind. Eng. Chemi. Res. 2021, 60, 16, 5861-5868.
https://pubs.acs.org/doi/10.1021/acs.iecr.1c00102

Anna Joselle V. Lomboy and Robert Q. Topper*. Nonuniform Proton Transfer and Strong Hydrogen Bonding
within Cation, Anion, and Neutral Clusters of Ammonia and Hydrogen Fluoride. J. Phys. Chem. A. 2021, 125,
12, 2546-2557. https://pubs.acs.org/doi/10.1021/acs.jpca.1c00732
Duane D. Miller*, Jie Yu, and Steven S.C. Chuang*. Unraveling the Structure and Binding Energy of CO2/H2O
on Amine Sorbents. J. Phys. Chem. C. 2020, 124, 45, 24677-24689.
https://pubs.acs.org/doi/10.1021/acs.jpcc.0c04942
Wim Buijs*. Molecular Modeling Study of the SO2 Deactivation of an Amine Resin and a Procedure to Avoid
SO2 Deactivation Using Polyethylene Glycol/Tertiary Amine System. Ind. Eng. Chem. Res. 2020, 59, 30,
13388–13395. https://pubs.acs.org/doi/10.1021/acs.iecr.0c01800
Dong-Dong Zhang, Jin-Biao Xu, Yao-Yue Fan, Li-She Gan, Hua Zhang, and Jian-min Yue. Daphnillonins A and B:
Alkaloids Representing Two Unknown Carbon Skeletons from Daphniphyllum longeracemosum. J. Org. Chem.
2020, 85, 5, 3742-3747, https://doi.org/10.1021/acs.joc.9b03310
Shuming Chen, Jonathan Wong, and K. N. Houk. Mechanism of the Manolikakes Enamide-Based Domino
Reactionfor the Stereospecific Construction of Tetrahydropyrans. . J. Org. Chem. 2020, 85, 5, 3806-3811.
https://pubs.acs.org/doi/10.1021/acs.joc.9b03440
Isabel M. Klein, Corey C. Husic, Dávid P. Kovács, Nicolas J. Choquette, and Maxwell J. Robb*. Validation of the
CoGEF Method as a Predictive Tool for Polymer Mechanochemistry. J. Am. Chem. Soc. 2020, 142, 38, 16364–
16381. https://pubs.acs.org/doi/10.1021/jacs.0c06868
Hatsumi Wakamatsu, Yosuke Matsuo, Mohamed Omar, Yoshinori Saito, Koyo Mishida, and Takahashi
Tanaka*. Oxidation of the Oak Ellagitannin, Vescalagin. J. Nat. Prod. 2020, 83, 2, 413-421.
https://pubs.acs.org/doi/10.1021/acs.jnatprod.9b00917
Zahra A. Tabasi, Joshua C. Walsh, Graham J. Bodwell, David W. Thompson, and Yuming Zhao
Crystal Engineering and PhotophysicalProperties of Phenyl-Pyrenoimidazole Systems. Cryst. Growth Des.
2020, 20, 3, 1681-1693. https://pubs.acs.org/doi/10.1021/acs.cgd.9b01443
Kleoniki Giannousi, George Dimitrios Geromichalos, Dionysia Kakolyri, Stefanos Mourdikoudis, Catherine
Dendrinou-Samara. The interaction of ZnO nanostructures with proteins: In vitro fibrillation/antifibrillations
studies and in silico molecular docking simulations. ACS Chem. Neurosci. 2020, 11, 3, 436-444.
https://pubs.acs.org/doi/10.1021/acschemneuro.9b00642
Keisuke Fukaya, Daisuke Urabe*, Masato Hiraizumi, Keiichi Noguchi, Takashi Matsumoto, Kaori Sakurai*.
Computational and Experimental Analysis on the Conformational Preferences of Anticancer Saponin OSW-1.
J. Org. Chem. 2020, 85, 2, 339-344. https://pubs.acs.org/doi/10.1021/acs.joc.9b02085
Hans Choi, Harry J. Shirley, Harry R. M. Aitken, Tim Schulte, Tilo Söhnel, Paul A. Hume, Margaret A. Brimble*
and Daniel P. Furkert*. Intermolecular Diels-Alder Cycloaddition/Cross-Coupling Sequences of 2-Bromo-1,3butadienes. Organic Letters, 2020, 22, 3, 1022-1027. https://pubs.acs.org/doi/10.1021/acs.orglett.9b04567
Rong Fan, Ryo Sumitani, and Tomoyuki Mochida*. Synthesis and Reactivity of Cyclopentadienyl
Ruthenium(II)Complexes with Tris(alkylthio)benzenes: Transformation betweenDinuclear and Sandwich-Type
Complexes. ACS Omega 2020, 5, 4, 2034-2040. https://pubs.acs.org/doi/10.1021/acsomega.9b04272

Qiuying Wang, Kaijin Zhang, Wei Wang, Guojian Zhang, Tianjiao Zhu, Qian Che, Qianqun Gu,and Dehai Li*.
Amphiepicoccins A−J: Epipolythiodioxopiperazines from the Fish-Gill-Derived FungusEpicoccum nigrumHDN1788. J. Nat. Prod. 2020, 83, 2, 524-531. https://pubs.acs.org/doi/10.1021/acs.jnatprod.9b01242
Samaneh Bashiri, Jafar Abdollahzadeh, Roberta Di Lecce, Daniela Alioto, Marcin Górecki,Gennaro Pescitelli,
Marco Masi*, and Antonio Evidente. Rabenchromenone and Rabenzophenone, PhytotoxicTetrasubstituted
Chromenone and Hexasubstituted BenzophenoneConstituents Produced by the Oak-Decline-AssociatedFungusFimetariella rabenhorstii. J. Nat. Prod. 2020, 83, 2, 447-452.
https://pubs.acs.org/doi/10.1021/acs.jnatprod.9b01017
Karolina Tiara, Mykhaylo A. Potopnyk, Pawel Swider, and Slawomir Jarosz*. Stereocontrolled Debenzylative
Cycloetherification Reaction as a Routeto Enantiopure C-Furanosides with Amino Substituents in the Side
Chain. J. Org. Chem. 2020, 85, 5, 3517-3526. https://pubs.acs.org/doi/10.1021/acs.joc.9b03247
Cyndi Qixin He, Ching Ching Lam, Peiyuan Yu, Zhihui Song, Maggie Chen, Yu-hong Lam, Shuming Chen, and K.
N. Houk. Catalytic Effects of Ammonium and Sulfonium Salts andExternal Electric Fields on Aza-Diels–Alder
Reactions. J. Org. Chem., 2020, 84, 4, 2618-2625. https://doi.org/10.1021/acs.joc.9b03446
Samuele Sala, Gareth L. Nealon, Alexandre N. Sobolev, Jane Fromont, Oliver Gomez, and Gavin R. Flematti*.
Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A−D Supported by Single-Crystal
X‑ray Diffraction and Density Functional Theory Analysis. J. Nat. Prod. 2020, 83, 1, 205-110.
https://pubs.acs.org/doi/10.1021/acs.jnatprod.9b00902
Miguel A. Gonzálvez, Albert Gallen, Montserrat Ferrer,*and Manuel Martínez*. Self-Assembly and Propertiesof a Discrete Water-Soluble Prussian Blue Analogue FeII /Co III Cube: Confinement of a Water Molecule in
Aqueous Solution. Inorg. Chem. 2020, 59, 3, 1582-1587.
https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b03274
Braden D. Kelly* and William R. Smith*. Alchemical Hydration Free-Energy Calculations Using Molecular
Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On–the–Fly Polarization Approach. J.
Chem. Theory Comput. 2020, 16, 2, 1146-1161. https://pubs.acs.org/doi/10.1021/acs.jctc.9b01139
Bun Chan*. Aqueous-Phase Conformations of Lactose, Maltose, and Sucroseand the Assessment of Low-Cost
DFT Methods with the DSCONF Setof Conformers for the Three Disaccharides. J. Phys. Chem. A.
2020, 124, 3, 582-590. https://pubs.acs.org/doi/10.1021/acs.jpca.9b10932
Yuji Shinohara and Naoto Tsubouchi*. Electronic State of Low-Rank Coals with Exchanged Sodium Cations.
ACS Omega 2020, 5, 3, 1688-1697. https://pubs.acs.org/doi/10.1021/acsomega.9b03780
Warren Hehre*, Phillip Klunzinger, Bernard Deppmeier, Andy Driessen, Noritaka Uchida, Masaru Hashimoto,
Eri Fukushi, Yusuke Takata. Efficient Protocol for Accurately Calculating 13C Chemical Shifts ofConformationally Flexible Natural Products: Scope, Assessment, and Limitations. J. Nat. Prod. 2019, 82(8),2299-2306. https://pubs.acs.org/doi/pdf/10.1021/acs.jnatprod.9b00603?rand=m59lzdpe
Kristian H. Møller, Theo Kurtén, Kelvin H. Bates, Joel A. Thornton, and Henrik G. Kjaergaard*. Thermalized
Epoxide Formation in the Atmosphere. J. Phys. Chem. A 2019, 123, 49, 10620–10630.
https://pubs.acs.org/doi/10.1021/acs.jpca.9b09364

Wim Buijs. Direct Air Capture of CO2 with an Amine Resin: a Molecular Modelling Study of the Deactivation
Mechanism by CO2. Ind. Eng. Chem. Res. 2019, 58, 32, 14705-14708.
https://pubs.acs.org/doi/10.1021/acs.iecr.9b02637
Hsin-Kai Kao, Xin-Jie Lin, Bor-Cherng Hong,* Van-Wei Yang, and Gene-Hsiang Lee. Enantioselective Synthesisof Yohimbine Analogues by an Organocatalytic and Pot-Economic Strategy. J. Org. Chem. 2019, 84, 1213812147. https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b01193
David J. Bergman, Edward M. Kosower. Theory of new states, FEXs, Fast-formed Excited states by the
combination of an IR photon and water. Spectrochimica Acta Part A, 2019, 215, 303-306.
https://www.sciencedirect.com/science/article/pii/S1386142519302173
Muhammad Zeeshan, Vahid Nozari, Seda Keskin*, and Alper Uzun*. Structural Factors Determining Thermal
Stability of Ionic Liquids/MOF Composites: Imidazolium Ionic Liquids Combined with CuBTC and ZIF-8. Ind.
Eng. Chem. Res. 2019, 58, 31, 14124–14138. https://pubs.acs.org/doi/10.1021/acs.iecr.9b02415
Rashid R. Valiev*, Galib Hasan, Vili-Taneli Salo, Jakub Kubečka, and Theo Kurtén*. Intersystem Crossings Drive
Atmospheric Gas-Phase Dimer Formation. J. Phys. Chem. A 2019, 123, 30, 6596–6604.
https://pubs.acs.org/doi/10.1021/acs.jpca.9b02559
Armelle Tontsa Tsamo*, Julio Issah Mawouma Pagna, Pamela Kemda Nangmo, Pierre Mkounga, Hartmut
Laatsch and Augustin Ephrem Nkengfack. Rubescins F–H, new vilasinin-type limonoids fromthe leaves of Trichilia rubescens (Meliaceae). Z. Naturforsch., 2019, 74(7-8), 175-182.
https://doi.org/10.1515/znc-2018-0187
Yanpeng Zhu, Xiaoyu Guo, Yang Li, and Jiaobing Wang*. Fusing of Seven HBCs toward a Green Nanographene
Propeller. J. Am. Chem. Soc. 2019, 141, 5511-5517. https://pubs.acs.org/doi/10.1021/jacs.9b01266
Wim Buijs*, Ibnelwaleed A. Hussein, Mohamed Mahmoud, Abdulmujeeb T. Onawole, Mohammed A. Saad,
Golibjon R. Berdiyorov. Molecular Modeling Study toward Development of H2S-Free Removal of Iron Sulfide
Scale from and Gas Wells. Ind. Eng. Chem. Res., 2018, 57(31), 10095–10104.
https://pubs.acs.org/doi/10.1021/acs.iecr.8b01928
Derek T. Ahneman, Jesus G. Estrada, Shishi Lin, Spencer D. Dreher*, Abigail G. Doyle*. Predicting reaction
performance in C-N cross-coupling using machine learning. Science, 2018, 6385(360), 186-190.
https://science.sciencemag.org/content/early/2018/02/14/science.aar5169
Joel A. Olson, Raymond J. Terryn III, Elizabeth L. Stewart, J. Clayton Baum, Mark J. Novak. New insight into theaction of tryptanthins against Plasmodium falciparum: Pharmacophore identification via a novel
submolecular QSAR descriptor. J. Mol. Graph. Model., 2018, 80, 138-146.
https://www.sciencedirect.com/science/article/pii/S1093326317307210
Anne-Frances Miller*, Jonathan T. Park, Kyle L. Ferguson, Warintra Pitsawong, Andreas S. Bommarius.
Informing Efforts to Develop Nitroreductase for Amine Production. Molecules, 2018, 23(2), 211.
https://www.mdpi.com/1420-3049/23/2/211

Yunlong Zhou, Pablo F. Damasceno, Bagganahalli S. Somashekar, Michael Engel, Falin Tian, Jian Zhu, Rui
Huang, Kyle Johnson, Carl McIntyre, Kai Sun, Ming Yang, Peter F. Green, Ayyalusamy Ramamoorthy, Sharon C.
Glotzer & Nicholas A. Kotov. Unusual multiscale mechanics of biomimetic nanoparticle hydrogels. Nat.
Commun., 2018, 181. https://www.nature.com/articles/s41467-017-02579-w
Robert W. Baker*. Asymmetric Induction via the Structural Indenyl Effect. Organometallics, 2018, 37(3), 433440. https://pubs.acs.org/doi/10.1021/acs.organomet.7b00841
Adeboye Omolara*. Computational modelling Procedures for Geometry Optimization, Kinetic andThermodynamic Calculations using Spartan Software - A Review. Arc Org Inorg Chem Sci 2018, 1(5) 122-125.
https://www.sciencegate.app/document/10.32474/aoics.2018.01.000123
Nianqiang Jiang, Ziyong Yuan, Tao Li, Yanpeng Zhu, Yu-Sheng Chen, Liqiong Lin, Jingrui Zhang, Yi-Tsu Chan,
Jiaobing Wang*. Synthesis and Characterization of Ferrocene Based Hemicages. J. Org. Chem., 2018, 83,8,4824-4830. https://pubs.acs.org/doi/10.1021/acs.joc.8b00146
Edward M. Kosower* and Galina Borz. Neutral dipole-dipole dimers: A new filed in science. Spectrochimica
Acta Part A., 2017, 192, 291-296. https://doi.org/10.1016/j.saa.2017.11.026
Mark P. Heitz, Kristina L. Fuller, and Kaitlin A Ordiway. Dissolution of Trihexyltetradecylphosphonium
Chloride in Supercritical CO2 ChemEngineering, 2017, 1(2), 12. https://www.mdpi.com/2305-7084/1/2/12
D. R. Eichler, G. A. Papadantonakis. Methylation of DNA Bases by Dimethyl Sulfate. Chemical Physics Letters,2017 689, 8-14. https://www.sciencedirect.com/science/article/abs/pii/S0009261417309193
Eva Schütznerová, Allen G. Oliver, Greg A. Slough, and Viktor Krchňák*, Traceless Solid-Phase Synthesis of
Fused Chiral Macrocycles via Conformational-Assisted Cyclic Iminium Formation. Chem. Eur. J., 2017, 23,
12876-12885. https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201702461
Wim Buijs* and Stijn de Flart, Direct Air Capture of CO2 with Amine Resin: A Molecular Modeling Study of the
CO2 Capturing Process. Ind. Eng. Chem. Res., 2017, 56(43), 12297–12304.
https://pubs.acs.org/doi/abs/10.1021/acs.iecr.7b02613
Mary J. Garson*, Warren Hehre, Gregory K. Pierens, and Suciati, Revision of the Structure of Acremine P froma Marine-Derived Strain of Acremonium persicinum. Molecules, 2017, 22(4), 521-526.
https://www.mdpi.com/1420-3049/22/4/521
Anuradha Balasubramanian, Tadahisa Teramoto, Amol A. Kulkarni, Apurba K. Bhattacharjee, Radhakrishnan
Padmanabhan*. Antiviral activities of selected antimalarials against dengue virus type 2 and Zika virus.
Antivir. Res., 2017, 137, 141-150. https://doi.org/10.1016/j.antiviral.2016.11.015
Izar Capel Berdiell, Rafal Kulmaczewski, and Malcolm A. Halcrow*, Iron(II) Complexes of 2,4-Dipyrazolyl-1,3,5triazine Derivatives—The Influence of Ligand Geometry on Metal Ion Spin State. Inorg. Chem., 2017, 56(15),8817-8828. https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b00699
Thomas Elder*, Laura Berstis, Gregg T. Beckham, and Michael F. Crowley, Density Function Theory Study of
Spirodienone Stereoisomers in Lignin. Sustainable Chem. Eng., 2017, 5(8) 7188-7194.
https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.7b01373

Henrik G. Bohr*, Irene Shim, Cy Stein, Henrik Orum, Henrick F. Hansen, and Troel Koch, Electrontic Structuresof LNA Phosphorothioate Oligonucleotides. Molecular Therapy – Nucleic Acids, 2017, 8, 428-441.
httpd://dx.doi.org/10.1016/j.omtn.2017.05.011
Daniel R. Eichler, Haley A. Hamann, Katherine A. Harte, George A. Papadantonakis*, Hydration effects on thephotoionization energy of 2′-deoxyguanosine 5′-phosphate and activation barriers for guanine methylation bycarcinogenic methane diazonium ions. Chem. Phys. Let., 2017, 680, 83-89.
https://doi.org/10.1016/j.cplett.2017.05.025
Xavier Garcia-LLinas, Antonio Bauza, Saikat K. Seth, and Antonio Frontera, Importance of R—CF3---O Tetrel
Bonding Interactions in Biological Systems. J. Phys. Chem. A, 2017, 121(28), 5371-5376.
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b06052
Serli Onlu* and Melek Turker Sacan, Impact of geometry optimization methods on QSAR modeling: A casestudy for predicting human serum albumin binding affinity. SAR QSAR Environ. Res., 2017, 28(6), 491-509.
https://www.tandfonline.com/doi/full/10.1080/1062936X.2017.1343253
Laetitia Schoepff, Lucas Kocher, Stephanie Durot*, and Valerie Heitz*, Chemically Induced Breathing of
Flexible Porphyrinic Covalent Cages. J. Org. Chem., 2017, 82(11), 5845-5851.
https://pubs.acs.org/doi/abs/10.1021/acs.joc.7b00698
Shizuya Tanaka, Yuna Honmura, Shota Uesugi, Eri Fukushi, Kazuaki Tanaka, Hayato Maeda, Ken-ichi
Kimura, Tatsuo Nehira, and Masaru Hashimoto*, Cyclohelminthol X, a Hexa-substituted Spirocyclopropane
from Helminthosporium velutinum yone96: Structural Elucidation, Electronic Circular Dichroism Analysis,
and Biological Properties. J. Org. Chem., 2017, 82(11), 5574-5582.
https://pubs.acs.org/doi/abs/10.1021/acs.joc.7b00393
Kenneth M. Doll*, Grigor B. Bantchev, Ering L. Walter, Rex E. Murray, Michael Appell, James C. Lansing, Bryan
R. Moser, Parameters Governing Ruthenium Sawhorse-Based Decarboxylation of Oleic Acid. Ind. Eng. Chem.
Res., 2017, 56(4), 864-871. https://pubs.acs.org/doi/abs/10.1021/acs.iecr.6b04555
Kazuaki Kusakabe, Yuna Honmura, Shota Uesugi, Akio Tonouchi, Hayato Maeda, Ken-ichi Kimura, Hiroyuki
Koshino, and Masaru Hashimoto*, Neomacrophorin X, a [4.4.3]Propellane-Type Meroterpenoid fromTrichoderma sp. 1212-03. J. Nat. Prod., 2017, 80(5), 1484-1492.
https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.6b01177
Serli Onlu* and Melek Turker Sacan, An in silico algal toxicity model with a wide applicability potential forindustrial chemicals and pharmaceuticals. Environ. Toxicol. Chem., 2017, 36(4), 1012-1019.
https://onlinelibrary.wiley.com/doi/10.1002/etc.3620/abstract
Olga E. Eremina, Alexander V. Sidorov, Tatyana N. Shekhovstova, Eugene A. Goodilin*, and Irina A. Veselova,
Novel Multilayer Nanostructured Materials for Recognition of Polycyclic Aromatic Sulfur Pollutants andExpress Analysis of Fuel Quality and Environmental Health by Surface Enhanced Raman Spectroscopy. Appl.
Mater. Interfaces, 2017, 9(17), 15058-15067. https://pubs.acs.org/doi/abs/10.1021/acsami.7b02018
Mark D. Ellison*, Samuel Menges, Laura Nebel, Gabrielle D’Arcangelo, Anna Kramer, Lee Drahushuk, Steven
Shimizu, and Michael S. Strano, Electrokinetic Transport of Methanol and Lithium Ions Through a 2.25-nmDiameter Carbon Nanotube Nanopore. J. Phys. Chem. C, 2017, 121(3), 2205-2013.
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b12104

Serli Onlu* and Melek Turker Sacan, An in silico approach to cytotoxicity of pharmaceuticals and personalcare products on the rainbow trout liver cell line RTL-W1. Environ. Toxicol. Chem., 2017, 36(5), 1162-1169.
https://onlinelibrary.wiley.com/doi/10.1002/etc.3663/abstract
Duane D. Miller* and Steven S.C. Chuang*, Control of CO2 Absorption and Desorption Using Polyethylene
Glycol in a Tetraethylenepentamine Thin Film: An In Situ ATR and Theoretical Study. J. Phys. Chem. C, 2016,
120(44), 25489-25504. https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b09506
Krishnan Sriraman, Raymond J. Terryn, III, Xixuan Guo, Mark J. Novak, J. Clayton Baum, and Joel A. Olson*,
Semiquantitative Submolecular Barrier Height Measurements of 4‑Aza-8-fluorotryptanthrin Monolayers on
HOPG: Orbital-Mediated Tunneling. J. Phys. Chem. C, 2016, 120(6), 3420–3427.
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b11959
A. Ozalp, S.C. Yavuz, N. Sabanci, F. Copur, Z. Kokbudak, and E. Saripinar*, 4D-QSAR investigation andpharmacophore identification of pyrrolo[2,1-c][1,4]benzodiazepines using electron conformational–genetic
algorithm method. SAR QSAR Environ. Res., 2016, 27(4), 317-342.
https://www.tandfonline.com/doi/full/10.1080/1062936X.2016.1174152
Duane D. Miller* and Steven S.C. Chuang*, The Effect of Electron-Donating Groups and Hydrogen Bonding on
H2S Capture over Polyethylene Glycol/Amine Sites J. Phys. Chem. C, 2016, 120(2), 1147–1162.
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b11796
Edward M. Kosower* and Galina Borz, Low polarity water, a novel transition species atthe polyethylene–water interface.† Phys. Chem. Chem. Phys. 2015, 17, 24895-24900.
https://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04439A#!divAbstract
P. Erzincan, M.Turker Sacan*, B. Yuce-Dursun, O. Danis, S. Demir, S.S. Erdem, A. Ogan, QSAR models forantioxidant activity of new coumarin derivatives. SAR QSAR Environ. Res., 2015, 26(7-9), 721-737.
https://www.tandfonline.com/doi/full/10.1080/1062936X.2015.1088571
Marcus Baumann, Andr´e P. Dieskau, Brad M. Loertscher, Mary C. Walton, Sangkil Nam, Jun Xie, David
Horne* and Larry E. Overman*, Tricyclic analogues of epidithiodioxopiperazine alkaloids with promising invitro and in vivo antitumor activity.† Chem. Sci. 2015, 6, 4451-4457.
https://pubs.rsc.org/en/Content/ArticleLanding/2015/SC/C5SC01536G#!divAbstract
Yuna Honmura, Hiroto Takekawa, Kazuaki Tanaka, Hayato Maeda, Tatsuo Nehira*, Warren Hehre, andMasaru Hashimoto*. Computation-Assisted Structural Elucidation of Epoxyroussoeone andEpoxyroussoedione Isolated from Roussoella japanensis KT1651. J. Nat. Prod. 2015, 78, 7, 1505–1510.
https://pubs.acs.org/doi/10.1021/np500924n
Roberta Gualdani*, Francesco Tadini-Buoninsegni, Mariagrazia Roselli, Ivana Defrenza, Marialessandra
Contino, Nicola Antonio Colabugy, and Giovanni Lentini, Inhibition of hERG potassium channel by theantiarrythmic agent mexiletine and its metabolite m-hydroxymexiletine. Pharmacol. Res. Perspect. 2015, 3(5): e00160. https://onlinelibrary.wiley.com/doi/10.1002/prp2.160/abstract
Duane D. Miller* and Steven S.C. Chuang*, Experimental and Theoretical Investigation of SO2 Adsorption
over the 1,3-Phenylenediamine/SiO2 System. J. Phys. Chem. C, 2015, 119(12), 6713–6727.
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b01131

E. Orucu, G. Tugcu, and M.T. Sacan*, Molecular structure-absorptions study on current textile dyes. SAR QSAR
Environ. Res., 2014, 25(12), 983-998. https://www.tandfonline.com/doi/abs/10.1080/1062936X.2014.976266
Daniel Fankhauser, Dušan Kolarski, Wolfram R. Grüning, and François Diederich*, Resorcin[4]arene-Based Molecular
Baskets and Water-Soluble Container Molecules: Synthesis and 1H NMR Host–Guest Complexation Studies. Eur. J.
Org. Chem., 2014, 17, 3575–3583. https://onlinelibrary.wiley.com/doi/10.1002/ejoc.201402140/abstract
Troels Koch*, Irene Shim, Morten Lindow, Henrik Ørum, and Henrik G. Bohr, Quantum Mechanical Studies of DNA
and LNA. Nucleic Acid Therapeutics, 2014, 2(24), 139-148.
https://www.liebertpub.com/doi/full/10.1089/nat.2013.0465
P. Ganga Raju Achary, Simplified molecular input line entry system-based optimal descriptors: QSAR modelling forvoltage gated potassium channel subunit Kv7.2. SAR QSAR Environ. Res., 2014, 25(1), 73-90.
https://www.tandfonline.com/doi/abs/10.1080/1062936X.2013.842930
Changming Fang, Xiaoqian Lu, Wim Buijs, Zhaochuan Fan, Fatma Elif Genceli Güner, Marijn A .van Huis, Geert-Jan
Witkamp, Thijs J. H. Vlugt*, Crystal structure, stability, and electronic properties of hydrated metal sulfates
MSO4(H2O)n (M=Ni, Mg; n=6, 7) and their mixed phases: A first principles study. Chemical Engineering Science.
2014, 121, 77–86. https://www.sciencedirect.com/science/article/pii/S0009250914003716
Julie E. M. McGeoch*, Malcolm W. McGeoch, Polymer Amide as an Early Topology. PLoS ONE, 2014, 9(7)e103036. https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0103036
Jianrong Li, Wim Buijs, Rob J. Berger, Jacob A. Moulijna and Michiel Makkee*, Sorbitol dehydration in a ZnCl2
molten salt hydrate medium: molecular modeling. Catal. Sci. Technol., 2014, 4, 152-163.
https://pubs.rsc.org/en/Content/ArticleLanding/2014/CY/c3cy00686g#!divAbstract
Patricia Wright*, Alexander Alex, Frank Pullen, Predicting collision-induced dissociation spectra: Semiempirical calculations as a rapid and effective tool in software-aided mass spectral interpretation. Mass
Spectrom. 2014, 28, 1127-1143. https://onlinelibrary.wiley.com/doi/10.1002/rcm.6870/abstract
S. Eric*, M. Kalinic, K. Ilic, and M. Zloh, Computational classification models for predicting the interaction ofdrugs with P-glycoprotein and breast cancer resistance protein. SAR QSAR Environ. Res., 2014, 25(12), 939966. https://www.tandfonline.com/doi/abs/10.1080/1062936X.2014.976265
T.S. Garcia, D.C. Silva, J.C. Gertrudes, V.G. Maltarollo, and K.M. Honorio*, Molecular features related to thebinding of PPARδ agonists from QSAR and docking analyses. SAR QSAR Environ. Res., 2013, 2(24), 157-173.
https://www.tandfonline.com/doi/abs/10.1080/1062936X.2012.751453
Krishnan Sriraman, Mark J. Novak, J. Clayton Baum, Andrew Herron, Joel A. Olson*, Surface behavior andimaging of the lowest unoccupied molecular orbital of indolo[2,1-b]quinazoline-6,12-dione (tryptanthrin) via
scanning tunneling microscopy. Surface Science. 2013, 616 110–114.
https://www.sciencedirect.com/science/article/pii/S0039602813001829
Katharine J. Cahill and Richard P. Johnson*, Beyond Frontier Molecular Orbital Theory: A Systematic ElectronTransfer Model (ETM) for Polar Bimolecular Organic Reactions. J. Org. Chem. 2013, 78, 1864−1873.
https://pubs.acs.org/doi/abs/10.1021/jo301731v

Ekaterina V. Filippova, Leigh A. Weston, Misty L. Kuhn, Brett Geissler, Alexandra M. Gehring, Nicola Armoush,
Chinessa T. Adkins, George Minasov, Ievgeniia Dubrovska, Ludmilla Shuvalova, James R. Winsor, Luke D. Lavis,
Karla J. F. Satchell, Daniel P. Becker, Wayne F. Anderson, and R. Jeremy Johnson, Large Scale Structural
Rearrangement of a Serine Hydrolase from Francisella tularensis Facilitates Catalysis. J. Biol. Chem. 2013, 288
10522-10535. https://www.jbc.org/content/288/15/10522.full
G. Tugcu, M. Turker Sacan*, M. Vracko, M. Novic, and N. Minovski, QSTR modelling of the acute toxicity ofpharmaceuticals to fish. SAR QSAR Environ. Res., 2012, 23(3-4), 297-310.
https://www.tandfonline.com/doi/full/10.1080/1062936X.2017.1352621?src=recsys
Gerald Kagan, Weibin Li, Deyu Li, Russell Hopson, and Paul G. Williard*, Characterization of Dimeric Chiral
Lithium Amide Structure Derived from N-isopropylsilyl Valinol. J. Am. Chem. Soc., 2011, 133(17), 6596-6602.
https://pubs.acs.org/doi/10.1021/ja109041z
Duane D. Miller,* Ranjani Siriwardane, and Thomas Simonyi, Theoretical and Experimental Analysis of Oxygen
Separation from Air over Ni-Transition Metal Complexes Energy Fuels, 2011, 25(10), 4261–4270.
https://pubs.acs.org/doi/10.1021/ef200779m
Helene Perrotin-Brunel*, Wim Buijs, Jaap van Spronsen, Maaike J.E. van Roosmalen, Cor J. Peters,
Rob Verpoorte, Geert-Jan Witkamp, Decarboxylation of Δ9-tetrahydrocannabinol: Kinetics and molecular modeling. J.
Mol. Struct. 2011, 987(1), 67-73. https://www.sciencedirect.com/science/article/pii/S0022286010009270
Prakash C. Joshi, Michael F. Aldersley, James P. Ferris. Homochiral Selectivity in RNA Synthesis:Montmorillonite-catalyzed Quaternary Reactions of D, L-Purine with D, L- Pyrimidine Nucleotides.
Origins Life Evol. B. 2011, 41(3), 213-236. https://www.springer.com/journal/11084
N. Schultheiss, K. Lorimer, S. Wolf, and J. Desper, Attempted construction of minoxidil: carboxylic acidcocrystals; 7 salts and 1 cocrystal resulted. Cryst. Eng.Comm. 2010, 12, 742-749.
https://pubs.rsc.org/en/content/articlelanding/2010/ce/b910136e/unauth#!divAbstract
Salvatore Profeta Jr.*, V.S. Senthil Kumar, Richard Austin, S. Stanley Young, Differential reactivity of
thiophene-2-carboxylic and thiophene-3-carboxylic acids: Results from DFT and Hartree–Fock theory.
J. Mol. Graph. Mod. 2010, 28, 540-547. https://www.sciencedirect.com/science/article/pii/S1093326309001661
W. S. Ohlinger, P. E. Klunzinger, B. J. Deppmeier, W. J. Hehre*. Efficient Calculation of Heats of Formation. J. Phys.
Chem. A. 2009, 113, 10, 2165-2175. https://pubs.acs.org/doi/10.1021/jp810144q
Ning Shangguan, Warren J. Hehre, William S. Ohlinger, Mary Pat Beavers, and Madeleine M. Joullié*. The
Total Synthesis of Roquefortine C and a Rationale for the Thermodynamic Stability of Isoroquefortine C over
Roquefortine C. J. Am. Chem. Soc. 2008. 1308, 19, 6281-6287. https://pubs.acs.org/doi/10.1021/ja800067q

Last Update Feb 2024
support@wavefu.com