Detalhe da pesquisa
1.
Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach.
J Chem Eng Data
; 69(2): 650-678, 2024 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38352073
2.
Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids.
Phys Chem Chem Phys
; 22(27): 15248-15269, 2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32609107
3.
Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs.
Phys Chem Chem Phys
; 21(25): 13706-13720, 2019 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31204418
4.
Repulsion-dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl.
Faraday Discuss
; 211(0): 297-323, 2018 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30094433
5.
On the use of molecular-based thermodynamic models to assess the performance of solvents for CO2 capture processes: monoethanolamine solutions.
Faraday Discuss
; 192: 337-390, 2016 10 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-27604680
6.
General computational algorithms for ab initio crystal structure prediction for organic molecules.
Top Curr Chem
; 345: 25-58, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-24500330
7.
Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments.
J Chem Phys
; 140(5): 054107, 2014 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24511922
8.
Applications of crystal structure prediction - organic molecular structures: general discussion.
Faraday Discuss
; 211(0): 493-539, 2018 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30285020
9.
Structure searching methods: general discussion.
Faraday Discuss
; 211(0): 133-180, 2018 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30307457
10.
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.
Faraday Discuss
; 211(0): 325-381, 2018 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30302459
11.
Accurate statistical associating fluid theory for chain molecules formed from Mie segments.
J Chem Phys
; 139(15): 154504, 2013 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24160524
12.
Uncovering the Most Kinetically Influential Reaction Pathway Driving the Generation of HCN from Oxyma/DIC Adduct: A Theoretical Study.
Ind Eng Chem Res
; 62(2): 874-880, 2023 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-36692415
13.
The polymorphs of ROY: application of a systematic crystal structure prediction technique.
Acta Crystallogr B
; 68(Pt 6): 677-85, 2012 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-23165604
14.
Efficient Screening of Coformers for Active Pharmaceutical Ingredient Cocrystallization.
Cryst Growth Des
; 22(7): 4513-4527, 2022 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35915670
15.
How many more polymorphs of ROY remain undiscovered.
Chem Sci
; 13(5): 1288-1297, 2022 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35222912
16.
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
Acta Crystallogr B
; 67(Pt 6): 535-51, 2011 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-22101543
17.
Correlations for Concentration Polarization and Pressure Drop in Spacer-Filled RO Membrane Modules Based on CFD Simulations.
Membranes (Basel)
; 11(5)2021 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34062924
18.
Crystal Structure Prediction Methods for Organic Molecules: State of the Art.
Annu Rev Chem Biomol Eng
; 12: 593-623, 2021 06 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33770462
19.
Computer Aided Design of Solvent Blends for Hybrid Cooling and Antisolvent Crystallization of Active Pharmaceutical Ingredients.
Org Process Res Dev
; 25(5): 1123-1142, 2021 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34295139
20.
Correction: Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie.
RSC Adv
; 10(33): 19463-19465, 2020 May 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35532400