Results 101 to 110 of about 6,367,328 (195)

Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models. [PDF]

J Chem Inf Model
Patsalidis N, Mohammadi MD, Bhowmick S, Biskos G, Harmandaris V.   +4 more
europepmc   +1 more source

On the Potential Energy Surface of the Pyrene Dimer. [PDF]

Int J Mol Sci
Czernek J, Brus J.
europepmc   +1 more source

Relations between Varshni and Morse potential energy parameters

Open Physics, 2009
Lim Teik-Cheng, Udyavara Rajendra
doaj   +1 more source

Outlier-detection for reactive machine learned potential energy surfaces. [PDF]

NPJ Comput Mater
Vazquez-Salazar LI, Käser S, Meuwly M.
europepmc   +1 more source

Localization of Potential Energy in Hydrogen Bonds of the <i>ATXN2</i> Gene. [PDF]

Int J Mol Sci
Drobotenko M, Lyasota O, Dzhimak S, Svidlov A, Baryshev M, Leontyeva O, Dorohova A.   +6 more
europepmc   +1 more source

Beyond the Harmonic Oscillator; Highlights of Selected Studies of Vibrational Potential Energy Functions. [PDF]

Molecules
Ocola EJ, Laane J.
europepmc   +1 more source

Potential energy landscape formalism for quantum molecular liquids. [PDF]

Commun Chem
Eltareb A, Zhou Y, Lopez GE, Giovambattista N.   +3 more
europepmc   +1 more source

New Permutationally Invariant Polynomial Potential Energy Surfaces for H₅O₂⁺ with Fast Analytical Gradients Calculated Using Reverse Differentiation. [PDF]

J Phys Chem A
Kotaru S, Qu C, Houston PL, Yu Q, Conte R, Nandi A, Bowman JM.   +6 more
europepmc   +1 more source

Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans. [PDF]

J Comput Chem
Sharif S, Kumar A, MacKerell AD.
europepmc   +1 more source

A New Potential Energy Surface of the PO⁺-H₂ Complex and Intermolecular Rovibrational State Calculations. [PDF]

J Phys Chem A
Tajouo Tela H, Bop CT, Lique F, Ndengué S.   +3 more
europepmc   +1 more source