Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2and (PCCP)2

2014 ◽  
Vol 35 (6) ◽  
pp. 479-487 ◽  
Author(s):  
Eric Van Dornshuld ◽  
Gregory S. Tschumper
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2019 ◽  
Vol 21 (15) ◽  
pp. 8179-8179
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Correction for ‘Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol’ by Linyao Zhang et al., Phys. Chem. Chem. Phys., 2018, 20, 28144–28154.

Potential Energy Surface Calculations of Alanine Dipeptide using BVWN Density Functional Approach and 6-311G Basis Set

2009 ◽  
Vol 1219 ◽  
Author(s):  
Jyoti Singh ◽  
Subhash Chandra Singh ◽  
Narsingh Bahadur Singh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Reaction Coordinates ◽  
Conformational Properties ◽  
Energy Surfaces ◽  
Polypeptide Chains ◽  
Alanine Dipeptide

AbstractThis work is devoted to a study of the conformational properties of alanine dipeptide. We have studied potential energy surfaces of alanine dipeptide molecule using density functional theoretical approach with 6-311G basis set. For this purpose potential energies of this molecule are calculated as a function of Ramachandran angles φ and ψ, which are important factors for the characterizations of polypeptide chains. These degrees of freedoms φ and ψ are important for the characterization of protein folding systems. Stable conformations, energy barriers and reaction coordinates of this important dipeptide molecule are calculated. Energy required for the transition of one conformation into other are also discussed.

scholarly journals Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

2020 ◽  
Vol 22 (8) ◽  
pp. 4298-4312 ◽  
Author(s):  
Gábor Czakó ◽  
Tibor Győri ◽  
Balázs Olasz ◽  
Dóra Papp ◽  
István Szabó ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Ion Molecule Reactions ◽  
Energy Surfaces ◽  
Reactive Atom

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2018 ◽  
Vol 20 (44) ◽  
pp. 28144-28154 ◽  
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Uv Spectrum ◽  
Potential Surfaces ◽  
Energy Surfaces

We present an accurate simulation of the UV spectrum and a diabatization of three singlet potential surfaces along four coordinates.

`Making the molecular movie': first frames

2010 ◽  
Vol 66 (2) ◽  
pp. 137-156 ◽  
Author(s):  
R. J. Dwayne Miller ◽  
Ralph Ernstorfer ◽  
Maher Harb ◽  
Meng Gao ◽  
Christoph T. Hebeisen ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Potential Energy ◽  
Structural Dynamics ◽  
Potential Energy Surfaces ◽  
Structural Changes ◽  
Single Shot ◽  
Sufficient Intensity ◽  
Energy Surfaces ◽  
Structural Probes

Recent advances in high-intensity electron and X-ray pulsed sources now make it possible to directly observe atomic motions as they occur in barrier-crossing processes. These rare events require the structural dynamics to be triggered by femtosecond excitation pulses that prepare the system above the barrier or access new potential energy surfaces that drive the structural changes. In general, the sampling process modifies the system such that the structural probes should ideally have sufficient intensity to fully resolve structures near the single-shot limit for a given time point. New developments in both source intensity and temporal characterization of the pulsed sampling mode have made it possible to make so-called `molecular movies',i.e.measure relative atomic motions faster than collisions can blur information on correlations. Strongly driven phase transitions from thermally propagated melting to optically modified potential energy surfaces leading to ballistic phase transitions and bond stiffening are given as examples of the new insights that can be gained from an atomic level perspective of structural dynamics. The most important impact will likely be made in the fields of chemistry and biology where the central unifying concept of the transition state will come under direct observation and enable a reduction of high-dimensional complex reaction surfaces to the key reactive modes, as long mastered by Mother Nature.

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