From owner-chemistry@ccl.net Wed May 23 08:24:00 2018 From: "Clark, Aurora auclark .. wsu.edu" To: CCL Subject: CCL: Metropolis Award for Outstanding Doctoral Thesis - APS Message-Id: <-53309-180523082200-19732-er21KhxPt4ByONE83aa9bw:server.ccl.net> X-Original-From: "Clark, Aurora" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_D72AAADE667B4auclarkwsuedu_" Date: Wed, 23 May 2018 12:21:54 +0000 MIME-Version: 1.0 Sent to CCL by: "Clark, Aurora" [auclark(~)wsu.edu] --_000_D72AAADE667B4auclarkwsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Nominations are currently being sought for the 2019 Nicholas Metropolis Awa= rd for Outstanding Doctoral Thesis Work in Computational Physics. This awar= d recognizes doctoral thesis research of outstanding quality and achievemen= t in computational physics and to encourage effective written and oral pres= entation of research results. The annual award consists of $2,500, a certif= icate, travel reimbursement up to $1,500, and a registration waiver to receive the awar= d and give an invited talk at the APS March Meeting. The deadline for nominations submissions is July 2nd. Please visit the fol= lowing URL for more information: https://www.aps.org/programs/honors/dissertation/metropolis.cfm --_000_D72AAADE667B4auclarkwsuedu_ Content-Type: text/html; charset="us-ascii" Content-ID: <8152D1F3488BA84896471B90488C8860-#-prod.exchangelabs.com> Content-Transfer-Encoding: quoted-printable
Nominations are curr= ently being sought for the 2019 Nicholas Metropolis Award for Outstanding D= octoral Thesis Work in Computational Physics. This award recognizes doctoral thesis research of outstanding quality and achievement in computa= tional physics and to encourage effective written and oral presentation of = research results. The annual award consists of $2,500, a certificate, = travel reimbursement up to $1,500, and a registration waiver to recei= ve the award and give an invited talk at the APS March Meeting.

 The deadline for&nbs= p;nominations submissions is July 2nd. Please vis= it the following URL for more information: 





--_000_D72AAADE667B4auclarkwsuedu_-- From owner-chemistry@ccl.net Wed May 23 09:55:01 2018 From: "Philipp Marquetand philipp.marquetand/a\univie.ac.at" To: CCL Subject: CCL:G: SHARC2.0 released Message-Id: <-53310-180523095133-25936-UD4WOf3lUC3XjU5Y/GXvvA-*-server.ccl.net> X-Original-From: "Philipp Marquetand" Date: Wed, 23 May 2018 09:51:32 -0400 Sent to CCL by: "Philipp Marquetand" [philipp.marquetand:univie.ac.at] Dear colleagues, we are happy to announce the release of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings) version 2.0. It is developed in the Gonzlez group at the University of Vienna and its purpose is the investigation of excited-state dynamics. The method as well as the capabilities of the code are described in the recent open-access publication: S. Mai, P. Marquetand, L. Gonzlez, Nonadiabatic dynamics: The SHARC approach, WIREs Comput. Mol. Sci., DOI: 10.1002/wcms.1370 (2018) ( http://doi.org/10.1002/wcms.1370 ). SHARC2.0 * can treat arbitrary couplings on equal footing with emphasis on nonadiabatic couplings at conical intersections and intersystem crossing induced by spin-orbit coupling. * has new interfaces to Amsterdam Density Functional (ADF), TURBOMOLE (only ricc2), Gaussian (without SOC), openMOLCAS, linear vibronic coupling (LVC) potentials in addition to the already existing MOLPRO, COLUMBUS, and analytical potential interfaces, which are vastly improved. * is now able to run QM/MM-MD simulations. * comes with the WFoverlap program for efficient computation of nonadiabatic couplings and Dyson norms. * can do on-the-fly wave function analysis through TheoDORE. * includes auxiliary Python scripts for setup and ensemble management, and a significantly expanded suite of ensemble analysis tools. * includes scripts to perform excited-state (crossing point) optimizations and single point calculations with all interfaced methods. * features a comprehensive step-by-step tutorial. We invite you to try out the software and are looking forward to your feedback. The code including the source is now available for free under the GNU General Public License and can be obtained from github ( https://github.com/sharc-md/sharc ). Further information and the above download link can also be found on: http://sharc-md.org Best regards, Philipp Marquetand for the SHARC development team From owner-chemistry@ccl.net Wed May 23 10:55:01 2018 From: "Meenakshi Dutt meenakshi.dutt]~[rutgers.edu" To: CCL Subject: CCL: requesting abstracts for MRS symposium on Multiscale Modeling Message-Id: <-53311-180523094425-25309-BSd8U1Mt5/y4jspX7c3bew::server.ccl.net> X-Original-From: "Meenakshi Dutt" Date: Wed, 23 May 2018 09:44:24 -0400 Sent to CCL by: "Meenakshi Dutt" [meenakshi.dutt]^[rutgers.edu] Dear Colleagues, We invite you to contribute abstracts to the MRS Fall 2018 Symposium BM03: Multiscale Modeling of Soft Materials and Interfaces. We have a great group of invited speakers, and look forward to a very exciting symposium. We would like to request you to submit abstracts at https://www.mrs.org/fall2018 The abstract submission will be open from May 14 to June 14, 2018. We also would like to ask you to encourage your students, collaborators, and interested colleagues to submit their abstracts as contributed talks for our Symposium. The Call for Papers can be found at: https://www.mrs.org/fall-2018-call-for-papers-detail?code=BM03 We are looking forward to seeing you in Boston! Best regards, Sanket A. Deshmukh Meenakshi Dutt Igor V. Pivkin Durba Sengupta From owner-chemistry@ccl.net Wed May 23 21:33:00 2018 From: "Anyao Jiao 1425623121(_)qq.com" To: CCL Subject: CCL: RateDetermining State Message-Id: <-53312-180523213002-2356-malEkA3q5VwCf9KS/idkIw!^!server.ccl.net> X-Original-From: "Anyao Jiao" <1425623121**qq.com> Date: Wed, 23 May 2018 21:30:01 -0400 Sent to CCL by: "Anyao Jiao" [1425623121^qq.com] Dear All, I have a simple question regarding RateDetermining State. My reviewers suggest me to use RateDetermining State rather than Rate-Determining Step owning to its inaccuracy. Is that right? If we use the Canonical variational transition-state theory method, how do you calculate the reaction rate of the RateDetermining State ? Sincerely Anyao Jiao From owner-chemistry@ccl.net Wed May 23 23:35:01 2018 From: "Andrew Rosen rosen__u.northwestern.edu" To: CCL Subject: CCL: RateDetermining State Message-Id: <-53313-180523233358-7387-WLZe+C70y5bqVHAbWXc0fQ*_*server.ccl.net> X-Original-From: Andrew Rosen Content-Type: multipart/alternative; boundary="000000000000db8036056ceb5192" Date: Wed, 23 May 2018 22:33:40 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Rosen [rosen(!)u.northwestern.edu] --000000000000db8036056ceb5192 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Anyao, I refer you to the following two papers: 1) "Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates" ( https://pubs.acs.org/doi/abs/10.1021/ja9000097) 2) "The Rate=E2=80=90Determining Step is Dead. Long Live the Rate=E2=80=90D= etermining State!" (https://onlinelibrary.wiley.com/doi/full/10.1002/cphc.201100137) > From a detailed mechanistic point of view, it is often much more insightful to talk about about a rate-determining state (either transition state or intermediate) than a rate-determining step. The first paper describes the widely used definition of a rate-controlling state and how to compute it. The second paper contains a few short examples of how the rate-determining state differs from the rate-determining step. On Wed, May 23, 2018 at 10:19 PM Anyao Jiao 1425623121(_)qq.com < owner-chemistry[a]ccl.net> wrote: > > Sent to CCL by: "Anyao Jiao" [1425623121^qq.com] > Dear All, > I have a simple question regarding RateDetermining State. My reviewers > suggest me to use RateDetermining State rather than Rate-Determining Step > owning to its inaccuracy. Is that right? If we use the Canonical > variational > transition-state theory method, how do you calculate the reaction rate of > the > RateDetermining State ? > Sincerely > > Anyao Jiao > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000db8036056ceb5192 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Anyao,

I refer you to the following two= papers:
1) "Degree of Rate Control: How Much the Energies o= f Intermediates and Transition States Control Rates" (https://pubs.acs.org/doi/abs/10.= 1021/ja9000097)
2) "The Rate=E2=80=90Determining Step is= Dead. Long Live the Rate=E2=80=90Determining State!" (https://online= library.wiley.com/doi/full/10.1002/cphc.201100137)

=
From a detailed mechanistic point of view, it is often much more insig= htful to talk about about a rate-determining state (either transition state= or intermediate) than a rate-determining step. The first paper describes t= he widely used definition of a rate-controlling state and how to compute it= . The second paper contains a few short examples of how the rate-determinin= g state differs from the rate-determining step.

On Wed, May 23, 2018 at 10:19 PM Anyao Ji= ao 1425623121(_)qq.com <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: "Anyao=C2=A0 Jiao" [1425623121^qq.com]
Dear All,
=C2=A0 I have a simple question regarding RateDetermining State. My reviewe= rs
suggest me to use RateDetermining State rather than Rate-Determining Step <= br> owning to its inaccuracy. Is that right? If we use the Canonical variationa= l
transition-state theory method, how do you calculate the reaction rate of t= he
RateDetermining State ?=C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0Sincerely

=C2=A0 =C2=A0Anyao Jiao



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