Results 221 to 230 of about 49,790 (296)

First-Principles Study on the Photocatalytic Performance of K(Ta_0.5Nb_0.5)O₃ Doped with Metals (Cd, Sn, Hf). [PDF]

Nanomaterials (Basel)
Zhao C, Chen QY, Zhou XY, Zhao XC, Lei BC, Zhang LL, Zhao J, Huang YN.   +7 more
europepmc   +1 more source

Surface structure of water from soft X-ray second harmonic generation. [PDF]

Nat Commun
Hoffman DJ, Devlin SW, Garratt D, Jamnuch S, Spies JA, Nebgen BR, Schacher D, Do A, Bernal F, Riffe EJ, Kunnus K, Hampton CY, Duris J, Cesar D, Sudar N, Dakovski GL, Drisdell WS, Lawler KV, Marinelli A, Zuerch MW, Saykally RJ, Schwartz CP, Pascal TA, Koralek JD.   +23 more
europepmc   +1 more source

Regulation Engineering of Alkali Metal Interlayer Pillar in P2-Type Cathode for Ultra-High Rate and Long-Term Cycling Sodium-Ion Batteries. [PDF]

Nanomicro Lett
Wang X, Yang Z, Cai Y, Ma H, Xu J, Khatoon R, Ye Z, Wang D, Sajjad MT, Lu J.   +9 more
europepmc   +1 more source

The generalized resonating valence bond description of cyclobutadiene

Journal of the American Chemical Society, 1986
The low-lying electronic states of square and rectangular cyclobutadiene (CBD) are calculated by using the generalized resonating valence bond (GRVB) method and compared with the results from Hartree-Fock and configuration interaction wavefunctions. We find that simple valence bond concepts correctly predict the sequence of excited states (including ...
Arthur F. Voter, William A. Goddard
openaire   +2 more sources

Rule-Based Trial Wave Functions for Generalized Valence Bond Theory

The Journal of Physical Chemistry, 1994
We present a general method suitable for automatic generation of trial wave functions for generalized valence bond (GVB) descriptions of large molecules. This method uses pseudo-Hartree-Fock (P-HF) molecular orbitals formed from HF atomic orbitals but without Fock matrix diagonalization.
Langlois, Jean-Marc, Yamasaki, Terumasa, Muller, Richard P., Goddard, William A., III   +3 more
openaire   +3 more sources

Generalized valence bond description of the bonding in [1.1.1]propellane

Journal of the American Chemical Society, 1986
R. P. Messmer, P. A. Schultz
openaire   +2 more sources

Some of the next articles are maybe not open access.

Related searches:

Generalized valence bond molecular equilibrium geometries

Journal of Molecular Structure: THEOCHEM, 1995
Abstract Equilibrium geometries have been obtained at the generalized valence bond (GVB) level for one- and two-heavy-atom molecules and radicals (AH n and AH m BH n ) containing first- or second-row elements. The results are compared with the available experimental and theoretical (HF, MP2, and CID) values.
Youliang Wang, Raymond A. Poirier
openaire   +1 more source

Generation of Kekulé valence structures and the corresponding valence bond wave function

Journal of Computational Chemistry, 2010
AbstractA new scheme, called “list of nonredundant bonds”, is presented to record the number of bonds and their positions for the atoms involved in Kekulé valence structures of (poly)cyclic conjugated systems. Based on this scheme, a recursive algorithm for generating Kekulé valence structures has been developed and implemented.
Rashid, Z., van Lenthe, J.H.
openaire   +4 more sources