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2026	The enhanced role of formic acid on sulfuric acid-ammonia-driven nucleation in forest regions and polluted city areas Journal of Environmental Sciences Shasha Chen, Rongrong Li, Chengyan Zhang, Shuqin Wei, Rui Wang, Biwu Chu, Xiaomeng Zhang, Hao Li, Tianlei Zhang
2025	A Near Black Box Parameter Optimizer for NDDO-Descendant Semiempirical Methods: Demonstrations for MNDO and AM1 The Journal of Physical Chemistry A Adrian Wee Wen Ong, Steve Yueran Cao, Leemen Chee Yong Chan, Javier Lim, Leong Chuan Kwek
2025	A Computational Study of Doxorubicin Analogues Conjugated To Polysorbate 80 for Targeted Delivery to the Brain Tumor ChemistrySelect D. K. S. Lekshmi, Arsha S Nair, A. Jayakrishnan, K.S Sandhya
2025	Computational molecular engineering of ionic liquids for CO2 drying: Design strategies and molecular mechanisms AIChE Journal Fei Zhao, Shuqing Liu, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Bin Jiang, Guoxuan Li, Peizhe Cui, Zhigang Lei
2025	The Role of Hydrogen Bonds in Thermodynamic and Structural Properties in Binary Mixtures of Amino Acid Ionic Liquid–H2O: A Combined Experimental and Computational Study The Journal of Physical Chemistry B Ying Chen, Yan Qi, Deqi Peng, Jianying Qu, Ying Ma, Zhiliang Ou, Xiang Wang
2024	A simple strategy for d/l-carnitine analysis in food samples using ion mobility spectrometry and theoretical calculations Food Chemistry Cong Liu, Ying Zou, Manli Zhang, Chaoxian Chi, Di Zhang, Fangling Wu, Chuan-Fan Ding
2024	Ionic liquid for simultaneous desulfurization and dehydration of flue gas: Data‐driven thermodynamics and mechanisms AIChE Journal Fei Zhao, Qinghua Liu, Minghao Song, Hongwei Kang, Shuqing Liu, Yongqiang Cheng, Zhigang Lei
2023	Introduction of chlorogenic acid into thermal processed starch- oleic acid system controls the ordered structure and inhibits oleic acid oxidation through molecular interactions Food Research International Zhipeng Qiu, Zipeng Liu, Ling Chen, Bo Zheng
2023	Semiempirical Methods for Molecular Systems in Strong Magnetic Fields Journal of Chemical Theory and Computation Chi Y. Cheng, Andrew M. Wibowo-Teale
2023	Insight into the retardation of retrogradation of chestnut starch by heat-moisture treatment with flavonoids Food Chemistry Zengjiang Zhang, Bo Zheng, Anlin Du, Jin Chen, Ling Chen
2023	Starch-guar gum-ferulic acid molecular interactions alter the ordered structure and ultimate retrogradation properties and in vitro digestibility of chestnut starch under extrusion treatment Food Chemistry Zhipeng Qiu, Ling Chen, Chenlu Rao, Bo Zheng
2023	Insights into the rheological properties, multi-scale structure and in vitro digestibility changes of starch-β-glucan complex prepared by ball milling International Journal of Biological Macromolecules Zongwei Hao, Shengjun Han, Huajian Xu, Chao Li, Yu Wang, Zongyan Gu, Yao Hu, Qiang Zhang, Changyue Deng, Yaqing Xiao, Yingnan Liu, Kang Liu, Mingming Zheng, Yibin Zhou, Zhenyu Yu
2023	A Buckycatcher in Solution—A Computational Perspective Molecules Filipe Menezes, Grzegorz M. Popowicz
2023	When catchers meet – a computational study on the dimerization of the Buckycatcher Physical Chemistry Chemical Physics Filipe Menezes, Grzegorz Maria Popowicz
2023	Intermolecular hydrogen bonding effects on the reaction of dianisidine, bisphenol A (BPA) and formaldehyde Results in Chemistry Alejandro Martínez-Manjarres, Rodolfo Quevedo
2023	Copper (II) Species with Improved Anti-Melanoma and Antibacterial Activity by Inclusion in β-Cyclodextrin International Journal of Molecular Sciences Alina Tirsoaga, Victor Cojocaru, Mihaela Badea, Irinel Adriana Badea, Arpad Mihai Rostas, Roberta Stoica, Mihaela Bacalum, Mariana Carmen Chifiriuc, Rodica Olar
2022	Effect of starch-catechin interaction on regulation of starch digestibility during hot-extrusion 3D printing: Structural analysis and simulation study Food Chemistry Bo Zheng, Zipeng Liu, Ling Chen, Zhipeng Qiu, Tianjie Li
2022	ULYSSES: An Efficient and Easy to Use Semiempirical Library for C++ Journal of Chemical Information and Modeling Filipe Menezes, Grzegorz M. Popowicz
2022	How to Catch the Ball: Fullerene Binding to the Corannulene Pincer Molecules Filipe Menezes, Grzegorz Maria Popowicz
2022	Anion Binding by Fluorescent Ureido-Hexahomotrioxacalix[3]arene Receptors: An NMR, Absorption and Emission Spectroscopic Study Molecules Alexandre S. Miranda, Paula M. Marcos, José R. Ascenso, Mário N. Berberan-Santos, Filipe Menezes
2022	Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method The Journal of Chemical Physics Dmitri G. Fedorov
2022	Deciphering deamidation and isomerization in therapeutic proteins: Effect of neighboring residue mAbs Flaviyan Jerome Irudayanathan, Jonathan Zarzar, Jasper Lin, Saeed Izadi
2022	Evolution of microstructures and hydrogen bond interactions within choline amino acid ionic liquid and water mixtures Physical Chemistry Chemical Physics Jin Chen, Xixi Zeng, Ling Chen
2022	The PM6-FGC Method: Improved Corrections for Amines and Amides Molecules Martiño Ríos-García, Berta Fernández, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Saulo A. Vázquez
2022	A novel and water-soluble material for coronavirus inactivation from oseltamivir in the cavity of methyl and sulfated-β-cyclodextrins through inclusion complexation Journal of Pharmaceutical and Biomedical Analysis Rajaram Rajamohan, Sonaimuthu Mohandoss, Sekar Ashokkumar, Fatiha Madi, Neour Leila, Kuppusamy Murugavel, Yong Rok Lee
2021	Computational investigation of vanillin@βéta-cyclodextrin inclusion complex: Electronic and intermolecular analysis Journal of Molecular Liquids Gheribi Meryem, Ksouri Rabah, Madi Fatiha, Nouar Leila, Bouhadiba Abdel Aziz, Djellala Imane, Merdes Rachid
2021	New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling Journal of Chemical Theory and Computation Sergio Pérez-Tabero, Berta Fernández, Enrique M. Cabaleiro-Lago, Emilio Martínez-Núñez, Saulo A. Vázquez
2020	The potential of anthocyanins from blueberries as a natural dye for cotton: A combined experimental and theoretical study Dyes and Pigments Kim Phan, Elias Van Den Broeck, Veronique Van Speybroeck, Karen De Clerck, Katleen Raes, Steven De Meester
2020	Advances in Docking Current Medicinal Chemistry Vladimir B. Sulimov, Danil C. Kutov, Alexey V. Sulimov
2020	Methods in Molecular Biology Dmitri G. Fedorov, Hui Li, Vladimir Mironov, Yuri Alexeev
2019	Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections Journal of Chemical Theory and Computation Pavlo O. Dral, Xin Wu, Walter Thiel
2019	SEMI-empirical PM6 method applied in the analysis of thermodynamics properties and molecular orbitals at different temperatures of adsorption drugs on chitosan hydrogels for type 2 diabetes Polymer Bulletin Nancy Liliana Delgadillo Armendariz, Norma Aurea Rangel Vázquez, Edgar Marquez Brazon
2019	Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects Journal of Chemical Theory and Computation Holger Kruse, Pavel Banáš, Jiřı́ Šponer
2019	GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions Journal of Chemical Theory and Computation Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme
2018	Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods ACS Omega Jimmy C. Kromann, Alexander Welford, Anders S. Christensen, Jan H. Jensen
2018	Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation International Journal of Quantum Chemistry Tamara Husch, Alain C. Vaucher, Markus Reiher
2017	Non-Covalent Interactions in Quantum Chemistry and Physics Lars Goerigk
2017	Improved Polarizable Dipole–Dipole Interaction Model for Hydrogen Bonding, Stacking, T-Shaped, and X–H···π Interactions Journal of Chemical Theory and Computation Xi-Chan Gao, Qiang Hao, Chang-Sheng Wang
2017	Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods The Journal of Chemical Physics Anders S. Christensen, Jimmy C. Kromann, Jan H. Jensen, Qiang Cui
2017	A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86) Journal of Chemical Theory and Computation Stefan Grimme, Christoph Bannwarth, Philip Shushkov
2016	Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods International Journal of Molecular Sciences Nusret Yilmazer, Martin Korth
2016	Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters Journal of Chemical Theory and Computation Pavlo O. Dral, Xin Wu, Lasse Spörkel, Axel Koslowski, Wolfgang Weber, Rainer Steiger, Mirjam Scholten, Walter Thiel
2016	Dispersion-Corrected Mean-Field Electronic Structure Methods Chemical Reviews Stefan Grimme, Andreas Hansen, Jan Gerit Brandenburg, Christoph Bannwarth
2016	Prediction of pKa values using the PM6 semiempirical method PeerJ Jimmy C. Kromann, Frej Larsen, Hadeel Moustafa, Jan H. Jensen
2016	Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications Chemical Reviews Anders S. Christensen, Tomáš Kubař, Qiang Cui, Marcus Elstner
2016	The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model Physical Chemistry Chemical Physics Yoshio Nishimoto, Dmitri G. Fedorov
2016	Comparative Assessment of Different RNA Tetranucleotides from the DFT-D3 and Force Field Perspective The Journal of Physical Chemistry B Rafał Szabla, Marek Havrila, Holger Kruse, Jiří Šponer
2015	ProCS15: a DFT-based chemical shift predictor for backbone and Cβatoms in proteins PeerJ Anders S. Larsen, Lars A. Bratholm, Anders S. Christensen, Maher Channir, Jan H. Jensen
2015	Enhanced semiempirical QM methods for biomolecular interactions Computational and Structural Biotechnology Journal Nusret Duygu Yilmazer, Martin Korth
2015	Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit Journal of Chemical Theory and Computation Holger Kruse, Arnost Mladek, Konstantinos Gkionis, Andreas Hansen, Stefan Grimme, Jiri Sponer
2015	Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization The Journal of Chemical Physics Anders S. Christensen, Marcus Elstner, Qiang Cui
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