Results 121 to 130 of about 11,852,044 (174)

Electronic Structure and Spectral Properties of Radical Heterocyclocarbon C12N Isomers. [PDF]

J Phys Chem Lett
Tanuma Y, Sahalianov I, Nasibullin R, Baryshnikov G.   +3 more
europepmc   +1 more source

Computational perspective on structure, energetics, and bonding of FeC₂O isomers with astrochemical significance. [PDF]

Front Chem
R J A, Rajasabai SP.
europepmc   +1 more source

The Preparatory (Anti)Bonding Character of Molecular Orbitals. [PDF]

Adv Sci (Weinh)
Wenzel JO, Werner J, Weisenburger P, Podlech J, Köppe R, Krossing I, Fenske D, Reiß A, Feldmann C, Fernández I, Breher F.   +10 more
europepmc   +1 more source

Tuning Cyclopentadiene Isomerization by Substituent Effects. [PDF]

J Mol Model
Łapczuk A.
europepmc   +1 more source

Quantum Chemical Tailoring of Donor-Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations. [PDF]

Int J Mol Sci
Nadeem S, Khan MU, Szeleszczuk Ł, Pisklak DM, Gackowski M, Knani S, Ayari N.   +6 more
europepmc   +1 more source

Multiscale investigation of CO₂ capture in 1,2,4-triazolium-based ionic liquids and porous copolymers using density functional theory and molecular dynamics.

Phys Chem Chem Phys
Anila S, Yuan J, Lyubartsev AP.
europepmc   +1 more source

Determination of Density Functional Tight Binding Models for Cerium-Containing Materials. [PDF]

J Chem Theory Comput
Goldman N, Samtsevych A, Panosetti C.
europepmc   +1 more source

Structure, Stability, Spectroscopy and Chemical Bonding Analyses on the Novel X₆ (X = N, P, As, Sb, Bi) Molecules. [PDF]

J Comput Chem
Cheng Y, Zhang SW, Dai XY, Zhang YY.
europepmc   +1 more source

Nuclear-Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime. [PDF]

J Chem Theory Comput
Paenurk E, Yoo JM, Hammes-Schiffer S.
europepmc   +1 more source

Comparative study of the structural and optoelectronic properties of covalently bonded T-graphene-like bilayer nanoflakes: an <i>ab initio</i> investigation. [PDF]

RSC Adv
Talha A, Mou MF, Rahman P, Al Roman A, Roy D, Ahmed MT.   +5 more
europepmc   +1 more source