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Sugden IJ, Adjiman CSA, Pantelides C, Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part I: Adaptive local approximate models, Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, ISSN: 2052-5206 Bonvin D, Georgakis C, Pantelides CC, Barolo M, Grover MA, Rodrigues D, Schneider R, Dochain Det al., 2016, Linking Models and Experiments, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol: 55, Pages: 6891-6903, ISSN: 0888-5885 Doherty MF, Grossmann IE, Pantelides CC, 2016, A Tribute to Professor Roger Sargent: Intellectual Leader of Process Systems Engineering, AICHE JOURNAL, Vol: 62, Pages: 2951-2958, ISSN: 0001-1541 García Muñoz S, Yu W, Pantelides CC, 2016, SimCU: A new model to assess content uniformity of oral dosages based on particulate mass balances and Monte Carlo simulations, Chemical Engineering Research and Design, Vol: 109, Pages: 532-539, ISSN: 0263-8762 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou C-A, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DWM, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJJ, Ko H-Y, Kuleshova LN, Li X, Lohani S, Leusen FJJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CRet al., 2016, Report on the sixth blind test of organic crystal structure prediction methods, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 72, Pages: 439-459, ISSN: 2052-5206 Habgood M, Sugden IJ, Kazantsev AV, Adjiman CS, Pantelides CCet al., 2015, Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 11, Pages: 1957-1969, ISSN: 1549-9618 Vasileiadis M, Pantelides CC, Adjiman CS, 2015, Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule, CHEMICAL ENGINEERING SCIENCE, Vol: 121, Pages: 60-76, ISSN: 0009-2509 Kazantsev AV, Karamertzanis PG, Pantelides CC, Adjiman CSet al., 2014, CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations, Process Systems Engineering, Pages: 1-42, ISBN: 9783527631209 Pantelides CC, Adjiman CS, Kazantsev AV, 2014, General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules, PREDICTION AND CALCULATION OF CRYSTAL STRUCTURES: METHODS AND APPLICATIONS, Vol: 345, Pages: 25-58, ISSN: 0340-1022 Rodriguez J, Andrade A, Lawal A, Samsatli N, Calado M, Ramos A, Lafitte T, Fuentes J, Pantelides CCet al., 2014, An integrated framework for the dynamic modelling of solventbased CO2 capture processes, Pages: 1206-1217, ISSN: 1876-6102 Pantelides CC, Renfro JG, 2013, The online use of first-principles models in process operations: Review, current status and future needs, COMPUTERS & CHEMICAL ENGINEERING, Vol: 51, Pages: 136-148, ISSN: 0098-1354 Vasileiadis M, Adjiman CS, Pantelides CC, 2013, Ab initio prediction of crystal structure and the effects of temperature on the relative stability of enantiotropic polymorphs, Pages: 460-461 Avaullee L, Adjiman CS, Calado F, Duchet-Suchaux P, Fuentes J, Galindo A, Jackson G, Lafitte T, Pantelides CC, Papaioannou V, Williams THet al., 2012, Gsaft: Application of the SAFT-γ mie group contribution EoS in the Oil/Gas Industry - From academic research to industrial deployment, AIChE 2012 - 2012 AIChE Annual Meeting, Conference Proceedings Vasileiadis M, Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2012, The polymorphs of ROY: application of a systematic crystal structure prediction technique, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, Vol: 68, Pages: 677-685, ISSN: 0108-7681 Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SXM, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DWM, Hofmann F, Jose KVJ, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IKet al., 2011, Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, Vol: 67, Pages: 535-551, ISSN: 0108-7681 Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2011, Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 7, Pages: 1998-2016, ISSN: 1549-9618 Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PTA, Day GM, Cruz-Cabeza AJet al., 2011, Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction, INTERNATIONAL JOURNAL OF PHARMACEUTICS, Vol: 418, Pages: 168-178, ISSN: 0378-5173 Kazantsev AV, Karamertzanis PG, Pantelides CC, Adjiman CSet al., 2011, CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations, Process Systems Engineering, Pages: 1-42, ISBN: 9783527316953 Kazantsev AV, Karamertzanis PG, Pantelides CC, Adjiman CSet al., 2010, Ab Initio Crystal Structure Prediction for Flexible Molecules, 20th European Symposium on Computer Aided Process Engineering (ESCAPE), Publisher: ELSEVIER SCIENCE BV, Pages: 817-822, ISSN: 1570-7946 Gao G-Y, Wang M, Pantelides CC, Li X-G, Yeung Het al., 2009, Mathematical Modeling and Optimal Operation of Industrial Tubular Reactor for Naphtha Cracking, 10th International Symposium on Process Systems Engineering, Publisher: ELSEVIER SCIENCE BV, Pages: 501-506, ISSN: 1570-7946 Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SLet al., 2009, Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 5, Pages: 1432-1448, ISSN: 1549-9618 Urban Z, Cheng YS, Pantelides CC, 2009, High-fidelity modelling and detailed design of PEM fuel cell stacks, Conference Proceedings - 2009 AIChE Annual Meeting, 09AIChE Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SLet al., 2008, Modeling and prediction of the crystal structure of pharmaceutical Co-crystals, AIChE Annual Meeting, Conference Proceedings Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2008, A computationally efficient algorithm for accurate local energy minimization of crystal structures containing flexible molecules, AIChE Annual Meeting, Conference Proceedings Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CCet al., 2008, Computational prediction of effects of pressure on organic crystal structure, AIChE Annual Meeting, Conference Proceedings Luna-Ortiz E, Lawrence P, Pantelides CC, Adjiman CS, Immanuel CDet al., 2008, An integrated framework for model-based flow assurance in deep-water oil and gas production, 18th European Symposium on Computer Aided Process Engineering (ESCAPE-18), Publisher: ELSEVIER SCIENCE BV, Pages: 787-792, ISSN: 1570-7946