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1
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Energy‐surfaces from the upper bound of the Pauli kinetic energy

Finzel, Kati ; Davidsson, Joel ; Abrikosov, Igor A.

International Journal of Quantum Chemistry, 15 September 2016, Vol.116(18), pp.1337-1341 [Peer Reviewed Journal]

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Study of some simple approximations to the non‐interacting kinetic energy functional

Salazar, Edison X. ; Guarderas, Pedro F. ; Ludeña, Eduardo V. ; Cornejo, Mauricio H. ; Karasiev, Valentin V.

International Journal of Quantum Chemistry, 05 September 2016, Vol.116(17), pp.1313-1321 [Peer Reviewed Journal]

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3
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H‐bonding and stacking interactions between chloroquine and temozolomide

Kasende, Okuma Emile ; De Paul N. Nziko, Vincent ; Scheiner, Steve

International Journal of Quantum Chemistry, 15 August 2016, Vol.116(16), pp.1196-1204 [Peer Reviewed Journal]

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4
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Thermodynamics of the oxygen evolution electrocatalysis in a functionalized UiO‐66 metal‐organic frameworks

Musho, Terence ; Li, Jiangtian ; Wu, Nianqiang

International Journal of Quantum Chemistry, 05 August 2016, Vol.116(15), pp.1153-1159 [Peer Reviewed Journal]

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5
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Neural network and ReaxFF comparison for Au properties

Boes, Jacob R. ; Groenenboom, Mitchell C. ; Keith, John A. ; Kitchin, John R.

International Journal of Quantum Chemistry, 05 July 2016, Vol.116(13), pp.979-987 [Peer Reviewed Journal]

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6
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Computational studies of stable hexanuclear CulAgmAun (l + m + n = 6; l, m, n > 0) clusters

Posada‐Amarillas, Alvaro ; Pacheco‐Contreras, Rafael ; Morales‐Meza, Sharity ; Sanchez, Mario ; Schön, J. Christian

International Journal of Quantum Chemistry, 05 July 2016, Vol.116(13), pp.1006-1015 [Peer Reviewed Journal]

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7
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Review
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Understanding machine‐learned density functionals

Li, Li ; Snyder, John C. ; Pelaschier, Isabelle M. ; Huang, Jessica ; Niranjan, Uma‐Naresh ; Duncan, Paul ; Rupp, Matthias ; Müller, Klaus‐Robert ; Burke, Kieron

International Journal of Quantum Chemistry, 05 June 2016, Vol.116(11), pp.819-833 [Peer Reviewed Journal]

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8
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Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions

Liu, Fang ; Du, Likai ; Zhang, Dongju ; Gao, Jun

International Journal of Quantum Chemistry, 05 May 2016, Vol.116(9), pp.710-717 [Peer Reviewed Journal]

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9
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Theoretical study of the interaction of fluorinated dimethyl ethers and the ClF and HF molecules. Comparison between halogen and hydrogen bonds

Sutradhar, Dipankar ; Chandra, Asit K. ; Zeegers‐Huyskens, Thérèse

International Journal of Quantum Chemistry, 05 May 2016, Vol.116(9), pp.670-680 [Peer Reviewed Journal]

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10
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Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study

Paranthaman, Selvarengan ; Moon, Jiwon ; Hong, Kiryong ; Kim, Jeongho ; Kim, Dong Eon ; Kim, Joonghan ; Kim, Tae Kyu

International Journal of Quantum Chemistry, 05 April 2016, Vol.116(7), pp.547-554 [Peer Reviewed Journal]

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11
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The choice of appropriate density functional for the calculation of static first hyperpolarizability of azochromophores and stacking dimers

Fominykh, Olga D. ; Sharipova, Anastasiya V. ; Yu. Balakina, Marina

International Journal of Quantum Chemistry, 15 January 2016, Vol.116(2), pp.103-112 [Peer Reviewed Journal]

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12
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Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH−

Fortenberry, Ryan C. ; Thackston, Russell

International Journal of Quantum Chemistry, 05 December 2015, Vol.115(23), pp.1650-1657 [Peer Reviewed Journal]

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13
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Comprehensive study of threonine adsorption on carbon nanotube: A dispersion complemented density functional theory‐based treatment

Wang, Cuihong ; Jiang, Yue ; Yang, Guangwu

International Journal of Quantum Chemistry, 15 November 2015, Vol.115(22), pp.1606-1612 [Peer Reviewed Journal]

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14
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Computational study on the interactions of mustard gas with cucurbituril macrocycles

Venkataramanan, Natarajan Sathiyamoorthy ; Suvitha, Ambigapathy ; Mizuseki, Hiroshi ; Kawazoe, Yoshiyuki

International Journal of Quantum Chemistry, 05 November 2015, Vol.115(21), pp.1515-1525 [Peer Reviewed Journal]

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15
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Neural network‐based approaches for building high dimensional and quantum dynamics‐friendly potential energy surfaces

Manzhos, Sergei ; Dawes, Richard ; Carrington, Tucker

International Journal of Quantum Chemistry, 15 August 2015, Vol.115(16), pp.1012-1020 [Peer Reviewed Journal]

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16
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Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H2/HD reaction

Sun, Zhigang ; Zhang, Dong H.

International Journal of Quantum Chemistry, 05 June 2015, Vol.115(11), pp.689-699 [Peer Reviewed Journal]

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17
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In silico based virtual screening and mixed mode QM/MM calculation identifies caffeine scaffold for designing potential inhibitors for tyrosyl tRNA synthetase of M ycobacterium tuberculosis

Sathya, Rajendran ; Thamotharan, Subbiah

International Journal of Quantum Chemistry, 05 February 2015, Vol.115(3), pp.187-195 [Peer Reviewed Journal]

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18
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Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

Richter, Falk ; Carbonniere, Philippe ; Pouchan, Claude

International Journal of Quantum Chemistry, 15 October 2014, Vol.114(20), pp.1401-1411 [Peer Reviewed Journal]

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19
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TDDFT modeling of the CO‐photolysis of Fe 2 (S 2 C 3 H 6 )(CO) 6 , a model of the [FeFe]‐hydrogenase catalytic site

Bertini, Luca ; Greco, Claudio ; Fantucci, Piercarlo ; Gioia, Luca

International Journal of Quantum Chemistry, 05 July 2014, Vol.114(13), pp.851-861 [Peer Reviewed Journal]

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Density functional theory studies of Si 36 H 36 and C 36 H 36 nanocages

Li, Jun ; Bai, Hongcun ; Yuan, Nini ; Wu, Yuhua ; Ma, Yujia ; Xue, Ping ; Ji, Yongqiang

International Journal of Quantum Chemistry, 05 May 2014, Vol.114(11), pp.725-730 [Peer Reviewed Journal]

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