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journal of computational chemistry

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scopus ncbi ulakbim sci
Short Name j comput chem
Abbreviated Name j comput chem
ISSN 1096-987X
Aim and Scope
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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. -
388 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
337 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;
314 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. -
290 views 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;
280 views DOI 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
278 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;
267 views DOI Abstract
2019
Modulation of membrane permeability by carbon dioxide.
Zhang, Hong;Shao, Xueguang;Dehez, François;Cai, Wensheng;Chipot, Christophe;
250 views DOI Abstract
2016
Modeling a halogen dance reaction mechanism: A density functional theory study
Jones, L.
, pp. 1697-1703
237 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;
231 views DOI Abstract
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