journal of computational chemistry | Journament

Journal Ranking

Unranked

Not Yet Ranked

Quality metrics need to be calculated to establish ranking.

Sign In to Calculate Scores Authentication required

journal of computational chemistry

Indexings
scopus ncbi ulakbim sci
Short Name j comput chem
Abbreviated Name j comput chem
ISSN 1096-987X
Aim and Scope
URL
Author Instructions

Publications Per Year

Recent Articles (22 total)

2020
Spin-inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations
Saito K;Watabe Y;Miyazaki T;Takayanagi T;Hasegawa JY;;
, pp. -
369 views Abstract
2019
Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.
Vikramaditya, Talapunur;Lin, Shiang-Tai;
Vol. 40 , pp. 2810-2818
336 views DOI Abstract
2019
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids.
Beata, Giorgia;Perego, Gianpaolo;Civalleri, Bartolomeo;
311 views DOI Abstract
2009
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
Geerke DP;Luber S;Marti KH;Van Gunsteren WF;;
Vol. 30 , No. 4 , pp. -
285 views Abstract
2016
violencia y dolor, voz narrativa y lenguaje: sin aliento de ricardo chávez castañeda.
;Ramón Alvarado Ruiz
Vol. 4 , No. 6 , pp. 50-76
274 views DOI Abstract
2020
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
Šebesta, Filip;Šebera, Jakub;Sychrovský, Vladimír;Tanaka, Yoshiyuki;Burda, Jaroslav V;
273 views DOI Abstract
2020
Anisotropic charge carrier transport of optoelectronic functional selenium-containing organic semiconductor materials.
Zheng, Daoyuan;Guo, Yurong;Zhang, Mingxing;Feng, Xia;Zhu, Lina;Qiu, Lijuan;Jin, Xiaoning;Zhao, Guangjiu;
261 views DOI Abstract
2019
Modulation of membrane permeability by carbon dioxide.
Zhang, Hong;Shao, Xueguang;Dehez, François;Cai, Wensheng;Chipot, Christophe;
248 views DOI Abstract
2016
Modeling a halogen dance reaction mechanism: A density functional theory study
Jones, L.
, pp. 1697-1703
232 views DOI
2019
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.
Laghuvarapu, Siddhartha;Pathak, Yashaswi;Priyakumar, U Deva;
230 views DOI Abstract
View All 22 Articles
0
Overall
Not Rated
0
0
0
0
0
0
0
0
0
0
0
Journament