Modelling intermolecular noncovalent interactions {between|in between|among|amongst|involving} {large|big|huge|massive|substantial|significant} molecules remains a challenge for electron structure theory {community|neighborhood}. {This is|This really is|This can be|That is} {due to|because of|as a result of|on account of|resulting from|as a consequence of} the {high|higher} {cost|price|expense} of calculating electron correlation {energy|power}. Fragment-based {methods|techniques|strategies|approaches|procedures|solutions} {usually|generally|typically|normally|commonly|ordinarily} fare {well|nicely|effectively|properly} in {reducing|decreasing|lowering|minimizing} {the cost|the price} of computations in such systems {while|whilst|although|even though|when|though} quantum Drude oscillators turn out {to be|to become} {a good|a great|an excellent|a superb|a fantastic|a very good} model for van der Waals interactions. {In this|Within this} paper, {we have|we’ve|we’ve got} {developed|created} a {simple|easy|straightforward|basic|uncomplicated|very simple} {yet|however|but} {effective|efficient|successful|powerful|productive|helpful} {method|technique|approach|strategy|system|process} {based|primarily based} on oscillator {methods|techniques|strategies|approaches|procedures|solutions} for calculating van der Waals interactions {between|in between|among|amongst|involving} molecular fragments as a correction to low-cost DFT functional PBE. {We have|We’ve|We’ve got} tested our {method|technique|approach|strategy|system|process} on S66X8 with {significant|substantial|considerable|important} {success|achievement|good results|accomplishment|results}. 2252403-85-1 custom synthesis 3-Iodooxetane Price PMID:26760947
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