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2025	Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical Corrections The Journal of Physical Chemistry A Donatus A. Agbaglo, Minh T. N. Ho, Michael J. Frisch, Benjamin G. Janesko
2024	Automated preparation of nanoscopic structures: Graph‐based sequence analysis, mismatch detection, and pH‐consistent protonation with uncertainty estimates Journal of Computational Chemistry Katja‐Sophia Csizi, Markus Reiher
2024	Transfer learning graph representations of molecules for pKa, 13C-NMR, and solubility Canadian Journal of Chemistry A.M. El-Samman, S. De Castro, B. Morton, S. De Baerdemacker
2024	Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory Computational and Theoretical Chemistry Felipe Ribeiro Dutra, Rogério Custodio
2023	Experimental and theoretical calculation of pKa values of substituted-2,4,6-trinitrodiphenylamines Journal of Molecular Liquids Inemesit A. Udofia, Trust Ekama, Taofeek B. Ogunbayo, Oluwakemi A. Oloba-Whenu, Lydia Rhyman, Chukwuemeka Isanbor, Ponnadurai Ramasami
2023	Recent Studies of Artificial Intelligence on In Silico Drug Absorption Journal of Chemical Information and Modeling Thi Tuyet Van Tran, Hilal Tayara, Kil To Chong
2023	Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow The Journal of Chemical Physics Francesco Bosia, Peikun Zheng, Alain Vaucher, Thomas Weymuth, Pavlo O. Dral, Markus Reiher
2023	Phosphorus–nitrogen compounds: Part 60: Synthesis of hexaminomonoferrocenyl-spiro(N/O)cyclotetraphosphazenes: Spectral and electrochemical properties, tuning of redox feature, and antituberculosis activity Phosphorus, Sulfur, and Silicon and the Related Elements Arzu Binici, Gamze Elmas, Aytuğ Okumuş, Remziye Güzel, Hülya Şimşek, Zeynel Kılıç
2022	Self-driven in situ facile synthesis of CuO/Cu2O for enhanced catalytic reduction of 4-nitrophenol by acetic acid New Journal of Chemistry Ting Zhu, Qian He, Ziwei Wang, Juan Zhang, Hanke Li, Hongquan Fu, Fang Liao
2022	Synthesis of graphene oxide grafted by diazanyl groups and its application in recovery of lead from lead-acid wastewater Environmental Science and Pollution Research Chao-Zhi Zhang, Rui-Hua Jin, Qian-Qian Shen, Ling-Ling Liu
2022	Phosphorus-nitrogen compounds. Part 62. Preparation of tetraaminobis(4-fluorobenzyl)spiro(N/N)cyclotriphosphazenes: Chemical, structural characterizations, antimicrobial, antioxidant and DNA-binding activity studies Inorganica Chimica Acta Aytuğ Okumuş, Gamze Elmas, Arzu Binici, Betül Aydın, Leyla Açık, Zeynel Kılıç, Tuncer Hökelek
2022	Structural Attributes of Organic Compounds for UV-Spectrophotometric Determination of Dissociation Constant – A Systematic Review Oriental Journal Of Chemistry Neelaveni Thangavel, Mohammad Al Bratty, Hassan Al Hazmi Hassan Al Hazmi, Asim Najmi Asim Najmi, Durgaramani Sivadasan
2021	Predicting novel strong acids of plumbylene at theoretical levels Journal of Physical Organic Chemistry Nazanin Mohebi, Mohamad Z. Kassaee
2021	On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations The Journal of Physical Chemistry A Felipe Ribeiro Dutra, Cleuton de Souza Silva, Rogério Custodio
2021	A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states Journal of Computational Chemistry Rebecca L. M. Gieseking
2021	Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships The Journal of Physical Chemistry A Philipp Pracht, Stefan Grimme
2020	Legionella pneumophila sg1-sensing signal enhancement using a novel electrochemical immunosensor in dynamic detection mode Talanta Ahlem Laribi, Séverine Allegra, Mina Souiri, Ridha Mzoughi, Ali Othmane, Françoise Girardot
2020	Surface pKa of Saturated Carboxylic Acids at the Air/Water Interface: A Quantum Chemical Approach The Journal of Physical Chemistry C Yuri B. Vysotsky, Elena S. Kartashynska, Dieter Vollhardt, Valentin B. Fainerman
2020	Automated exploration of the low-energy chemical space with fast quantum chemical methods Physical Chemistry Chemical Physics Philipp Pracht, Fabian Bohle, Stefan Grimme
2020	A simple, robust and efficient structural model to predict CO2 absorption for different amine solutions: Concern to design new amine compounds Journal of Environmental Chemical Engineering Mohammad Moein Raznahan, Siavash Riahi, Seyed Hamed Mousavi
2019	Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections Journal of Chemical Theory and Computation Pavlo O. Dral, Xin Wu, Walter Thiel
2019	Prediction of pK(a) values of neutral and alkaline drugs with particle swarm optimization algorithm and artificial neural network Neural Computing and Applications Bingsheng Chen, Huaijin Zhang, Mengshan Li
2019	Novel silicon super bases at DFT level of theory: effects of fused benzene rings on the basicity of 2,4,6-cycloheptatrienesilylene Research on Chemical Intermediates Mojgan Ayoubi-Chianeh, Mohamad Z. Kassaee
2018	High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge Journal of Computer-Aided Molecular Design Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme
2018	Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions Chemical Science Jimmy C. Kromann, Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, Morten Jørgensen
2018	Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge Journal of Computer-Aided Molecular Design Qiao Zeng, Michael R. Jones, Bernard R. Brooks
2018	Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines Journal of Molecular Modeling Juanfeng Lu, Tingting Lu, Xinyun Zhao, Xi Chen, Chang-guo Zhan
2017	Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods The Journal of Physical Chemistry A Jan H. Jensen, Christopher J. Swain, Lars Olsen
2017	Overlapping pK a of the Multiprotic Hemostyptic Eltrombopag using UV–Vis Multiwavelength Spectroscopy and Potentiometry Journal of Solution Chemistry Milan Meloun, Lucie Pilařová, Tomáš Pekárek, Milan Javůrek
2016	Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups Journal of Chemical Theory and Computation Art D. Bochevarov, Mark A. Watson, Jeremy R. Greenwood, Dean M. Philipp