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searching for Potential energy surface 39 found (97 total)

alternate case: potential energy surface

Size consistency and size extensivity (499 words) [view diff] exact match in snippet view article find links to article

dissociation curves. Others have more recently argued that the entire potential energy surface should be well-defined. Size consistency and size extensivity are

Vinylcyclopropane rearrangement (3,519 words) [view diff] exact match in snippet view article find links to article

consistent with the formation of biradical species on a relatively flat potential energy surface allowing for restricted conformational flexibility before the products

Aluminium(I) oxide (607 words) [view diff] exact match in snippet view article

73-79. Koput, Jacet, Gertych, Arthur. “Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of dialuminum monoxide

Adiabatic electron transfer (2,167 words) [view diff] no match in snippet view article find links to article

an oxidant and a reductant occurs adiabatically on a continuous potential-energy surface. Noel Hush is often credited with formulation of the theory of

Joel Bowman (1,224 words) [view diff] case mismatch in snippet view article find links to article

permutations involving identical atoms, as the integrity of the Potential Energy Surface (PES) remains invariant under such transformations. In summary

Tetrahedral molecular geometry (1,183 words) [view diff] exact match in snippet view article find links to article

Lewars, E. (1998). "Pyramidane: an ab initio study of the C5H4 potential energy surface". Journal of Molecular Structure: THEOCHEM. 423 (3): 173–188. doi:10

Coupled cluster (4,129 words) [view diff] no match in snippet view article find links to article

level of theory, which provides an almost exact, full-CI-quality, potential-energy surface and does not dissociate the molecule into F− and F+ ions, like

Stephen Wiggins (1,126 words) [view diff] exact match in snippet view article find links to article

Agaoglou; S.Wiggins: Tuning the branching ratio in a symmetric potential energy surface with a post-transition state bifurcation using external time dependence

Principal interacting orbital (1,195 words) [view diff] exact match in snippet view article find links to article

2-center-2-electron localized orbitals, continuous evolution of PIOs along potential energy surface, etc.) and easy to interpret. A typical workflow is summarized

Vibrational bond (644 words) [view diff] exact match in snippet view article find links to article

isotopic interactions. D.C. Clary and J.N.L. Connor, 'Isotope and Potential energy surface effects in Vibrational Bonding.' Journal of Physical Chemistry

Noel Hush (538 words) [view diff] no match in snippet view article find links to article

molecule or an electrode surface occurs adiabatically on a continuous potential-energy surface, and that electron transfer can occur by either optical or thermal

Electrode (4,761 words) [view diff] exact match in snippet view article find links to article

Potential energy surface for the donor and the acceptor as

Sulfur mononitride (2,366 words) [view diff] exact match in snippet view article find links to article

computational calculations, the minima and transition states of the potential energy surface of this reaction have been predicted. Within the inner coma of

Cyanophosphaethyne (369 words) [view diff] case mismatch in snippet view article find links to article

Michael L. (January 2001). "Theoretical Calculations on the NCCP Potential Energy Surface". The Journal of Physical Chemistry A. 105 (2): 478–483. Bibcode:2001JPCA

Leaving group (2,532 words) [view diff] exact match in snippet view article find links to article

in energy than B, which is no longer a stationary point on the potential energy surface for the reaction. Because only one transition state connects starting

Local elevation (1,067 words) [view diff] exact match in snippet view article find links to article

r{\displaystyle \mathbf {r} }. The algorithm deforms the physical potential energy surface by introducing a bias energy, such that the total potential energy

Isaac B. Bersuker (4,578 words) [view diff] exact match in snippet view article find links to article

transitions between the equivalent wells on the multiminimum adiabatic potential energy surface produced by this effect. In 1976, "The phenomenon of tunneling

Single-molecule magnet (3,136 words) [view diff] exact match in snippet view article find links to article

other atoms being nearly nonmagnetic, and the spin–orbit-coupling potential energy surface has three local energy minima with a magnetic anisotropy barrier

Martin Schütz (theoretical chemist) (827 words) [view diff] exact match in snippet view article

Schütz; Hans P. Lüthi (1995). "An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies". The

Raman spectroscopy (9,811 words) [view diff] exact match in snippet view article find links to article

to a vibrationally excited state on the ground electronic state potential energy surface. Raman scattering also contrasts with infrared (IR) absorption

Molecular models of DNA (3,740 words) [view diff] exact match in snippet view article find links to article

quantum states which are close to each other in energy on the potential energy surface of the DNA molecule. Such varying molecular geometries can also

Neon compounds (4,136 words) [view diff] case mismatch in snippet view article find links to article

of the Rare Gases with Hydrogen Part 1.-Diatomics-in-Molecules Potential Energy Surface for ArH2+". J. Chem. Soc., Faraday Trans. 2. 68: 259–280. doi:10

Quasicrystal (5,253 words) [view diff] exact match in snippet view article find links to article

Potential energy surface for silver depositing on an aluminium–palladium–manganese (Al–Pd–Mn) quasicrystal surface. Similar to Fig. 6 in Ref.

Surface hopping (2,281 words) [view diff] exact match in snippet view article find links to article

Ehrenfest method, where the molecular dynamics is run on the average potential energy surface given by a linear combination of the adiabatic states. This was

N. Gautham (786 words) [view diff] exact match in snippet view article find links to article

Vengadesan K, Gautham N (May 2003). "Enhanced sampling of the molecular potential energy surface using mutually orthogonal latin squares: application to peptide

Xenon (11,984 words) [view diff] exact match in snippet view article find links to article

1021/ja00019a014. Richardson, Nancy A.; Hall, Michael B. (1993). "The potential energy surface of xenon dichloride". The Journal of Physical Chemistry. 97 (42):

Neepa Maitra (798 words) [view diff] case mismatch in snippet view article find links to article

Lionel; Hoffmann, Norah M.; Maitra, Neepa T. (2019-08-22). "Exact Potential Energy Surface for Molecules in Cavities". Physical Review Letters. 123 (8): 083201

Dorin N. Poenaru (2,375 words) [view diff] exact match in snippet view article find links to article

macroscopic-microscopic method. An alpha emitter (106Te) was discovered with a potential energy surface on which the alpha-decay valley may be seen by the same method

Argon compounds (15,766 words) [view diff] case mismatch in snippet view article find links to article

the Rare Gases with Hydrogen. Part 1. Diatomics in Molecules. Potential Energy Surface for ArH2+". J. Chem. Soc., Faraday Trans. 2. 68: 259–280. doi:10

Force field (chemistry) (9,822 words) [view diff] exact match in snippet view article

It uses fixed geometries of amino acid residues to simplify the potential energy surface. Thus, the energy minimization is conducted in the space of protein

Woodward–Hoffmann rules (11,899 words) [view diff] exact match in snippet view article find links to article

correct statement is that as a ground state molecule explores the potential energy surface, it is more likely to achieve the activation barrier to undergo

List of Folding@home cores (2,888 words) [view diff] exact match in snippet view article find links to article

chemical calculations have the possibility to yield a very reliable potential energy surface, and can naturally incorporate multi-body interactions. QMD (Core

Cho Minhaeng (3,135 words) [view diff] exact match in snippet view article find links to article

created by surrounding solvent molecules, the multidimensional potential energy surface of a polar polyatomic solute molecule is affected and changed,

Abhik Ghosh (2,429 words) [view diff] case mismatch in snippet view article find links to article

Bocian, David F. (January 1996). "Carbonyl Tilting and Bending Potential Energy Surface of Carbon Monoxyhemes". The Journal of Physical Chemistry. 100

Solvent model (4,238 words) [view diff] exact match in snippet view article find links to article

or experimental data. MC simulations allow one to explore the potential energy surface of a system by perturbing the system and calculating the energy

Aquilanti–Mundim deformed Arrhenius model (4,806 words) [view diff] exact match in snippet view article find links to article

(ν‡{\displaystyle \nu ^{\ddagger }}) at a saddle point in the potential energy surface: d=−13(hν‡2Eo)2{\displaystyle d=-{\frac {1}{3}}\left({\frac {h\nu

Phosphasilene (3,350 words) [view diff] exact match in snippet view article find links to article

phosphasilenes, which suggests that the potential of Si=P bond on a potential energy surface is relatively shallow. Tamao et al. reported a series of π-conjugated

Interface force field (2,760 words) [view diff] exact match in snippet view article find links to article

for solids from experimental measurements to ensure a reliable potential energy surface. Third, in addition, force field parameters and reference data

Xenon compounds (2,490 words) [view diff] exact match in snippet view article find links to article

1021/ja00019a014. Richardson, Nancy A.; Hall, Michael B. (1993). "The potential energy surface of xenon dichloride". The Journal of Physical Chemistry. 97 (42):