Citation sources

Updated weekly. Details via Crossref

Crossref	Scopus	Google Scholar
15	14	Search

2025	Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance Digital Discovery Fathya Y. M. Salih, Dinis O. Abranches, Edward J. Maginn, Yamil J. Colón
2024	Comprehensive Computational Chemistry Fernando Luís Barroso da Silva
2023	Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures Materials Piotr Cysewski, Maciej Przybyłek, Tomasz Jeliński
2022	New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide Molecules Maciej Przybyłek, Anna Miernicka, Mateusz Nowak, Piotr Cysewski
2021	Computer-aided solvent screening for the fractionation of wet microalgae biomass Green Chemistry Laura König-Mattern, Steffen Linke, Liisa Rihko-Struckmann, Kai Sundmacher
2021	Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models J Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida
2020	Simulation of Deep Eutectic Solvents’ Interaction with Membranes of Cancer Cells Using COSMO-RS The Journal of Physical Chemistry B Yves Paul Mbous, Maan Hayyan, Won Fen Wong, Adeeb Hayyan, Chung Yeng Looi, Mohd Ali Hashim
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
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
2016	Natural deep eutectic solvents: cytotoxic profile SpringerPlus Maan Hayyan, Yves Paul Mbous, Chung Yeng Looi, Won Fen Wong, Adeeb Hayyan, Zulhaziman Salleh, Ozair Mohd-Ali
2015	New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM Acta Crystallographica Section D Biological Crystallography Firas Fadel, Yuguang Zhao, Raul Cachau, Alexandra Cousido-Siah, Francesc X. Ruiz, Karl Harlos, Eduardo Howard, Andre Mitschler, Alberto Podjarny
2015	Analysis of Temperature and Alkyl Chain Length Impacts on the Morphological Peculiarities of Nonionic Surfactant Clusterization. A Quantum Chemical Approach The Journal of Physical Chemistry C Yu. B. Vysotsky, E. S. Kartashynska, E. A. Belyaeva, D. Vollhardt, V. B. Fainerman, R. Miller
2015	Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface Colloid and Polymer Science Yu. B. Vysotsky, E. S. Kartashynska, D. Vollhardt
2014	Predicting the pKa and Stability of Organic Acids and Bases at an Oil–Water Interface Langmuir M. P. Andersson, M. H. M. Olsson, S. L. S. Stipp
2014	First-Principles Prediction of Liquid/Liquid Interfacial Tension Journal of Chemical Theory and Computation M. P. Andersson, M. V. Bennetzen, A. Klamt, S. L. S Stipp