Quantum Chemical Microsolvation by Automated Water Placement

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Tautomerization of adenine facilitated by water: computational study of microsolvation.

We present calculations for the mechanism and the barrier heights of tautomerization of adenine. We find various pathways for the 9(H) <--> 7(H) and 9(H) <--> 3(H) tautomerization. One mechanism for the 9(H) --> 7(H) tautomerization involves an sp(3)- or carbene-type intermediate, whereas the other proceeds via imine intermediates. Tautomerization from the 9(H) tautomer to 7(H) or 3(H) is predi...

متن کامل

High-Level Quantum Chemical Calculations of Ozone-Water Complexes

The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...

متن کامل

high-level quantum chemical calculations of ozone-water complexes

the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...

متن کامل

Automated surgical screwdriver: automated screw placement.

The use of power screwdrivers and drills for tapping and screw insertion in surgery is becoming more common. It has been established from clinical observations that the use of a small air drill for inserting self-tapping screws provides improved coaxial alignment and precision, and that the drill should be stopped before the screw head is completely seated on the plate, presumably to reduce the...

متن کامل

Microsolvation of F.

A staggering structural diversity for the microsolvation of F- with up to six water molecules is uncovered in this work. Given the structural variety and the proximity in energy among several local minima, we show here that in order to match available experimental data, statistical averages over contributing structures are needed, rather than assigning experimental values to isolated structures...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Molecules

سال: 2021

ISSN: 1420-3049

DOI: 10.3390/molecules26061793