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Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, Libor ; Višňák, Jakub ; Nishizawa, Hiroaki ; Nakai, Hiromi ; Pittner, Jiří

International Journal of Quantum Chemistry, 15 September 2016, Vol.116(18), pp.1328-1336 [Peer Reviewed Journal]

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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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Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex

Zhao, Junfeng ; Sun, Xiaoli ; Huang, Xuri ; Li, Jilai

International Journal of Quantum Chemistry, 05 May 2016, Vol.116(9), pp.692-701 [Peer Reviewed Journal]

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4
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Charge distribution and hydrogen bonding of a collagen α2‐chain in vacuum, hydrated, neutral, and charged structural models

Eifler, Jay ; Podgornik, Rudi ; Steinmetz, Nicole F. ; French, Roger H. ; Parsegian, V. Adrian ; Ching, Wai‐Yim

International Journal of Quantum Chemistry, 05 May 2016, Vol.116(9), pp.681-691 [Peer Reviewed Journal]

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The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion

Da Silva, Josimar Fernando ; Silva, Fabrício Ramos ; Filho, Elso Drigo

International Journal of Quantum Chemistry, 05 April 2016, Vol.116(7), pp.497-503 [Peer Reviewed Journal]

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6
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Photodetachment of hydrogen negative ion near inelastic surfaces: Arbitrary laser polarization direction

Iqbal, Azmat ; Ahmad, Afaq ; Amjad, Raja J.

International Journal of Quantum Chemistry, 05 November 2015, Vol.115(21), pp.1526-1532 [Peer Reviewed Journal]

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7
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Computational studies of boron‐ and nitrogen‐doped single‐walled carbon nanotubes as potential sensor materials of hydrogen halide molecules HX (X = F, Cl, Br

Hizhnyi, Yuriy ; Nedilko, Sergii G. ; Borysiuk, Viktor ; Gubanov, Viktor A.

International Journal of Quantum Chemistry, 15 October 2015, Vol.115(20), pp.1475-1482 [Peer Reviewed Journal]

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Entanglement creation in Compton scattering of neutrons on protons and its possible energetic consequences

Karlsson, Erik B.

International Journal of Quantum Chemistry, 05 October 2015, Vol.115(19), pp.1412-1416 [Peer Reviewed Journal]

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9
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Dynamics of proton exchange in a model phosphonic acid‐functionalized polymer

Sagarik, Kritsana ; Panajapo, Pannipa ; Phonyiem, Mayuree ; Thisuwan, Jittima

International Journal of Quantum Chemistry, 05 September 2015, Vol.115(17), pp.1161-1174 [Peer Reviewed Journal]

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10
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Correlation between electron delocalization and structural planarization in small water rings

Wang, Bo ; Wang, Li ; Dai, Xing ; Gao, Yang ; Jiang, Wanrun ; Han, Jie ; Wang, Zhigang ; Zhang, Rui‐Qin

International Journal of Quantum Chemistry, 05 July 2015, Vol.115(13), pp.817-819 [Peer Reviewed Journal]

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11
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Effect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure, energetic, and infrared study

Mondal, Saptarsi ; Teja, Avula Uday ; Singh, Prashant Chandra

International Journal of Quantum Chemistry, 15 June 2015, Vol.115(12), pp.785-795 [Peer Reviewed Journal]

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12
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Quantum confinement in hydrogen bond

Dos Santos, Carlos Da Silva ; Drigo Filho, Elso ; Ricotta, Regina Maria

International Journal of Quantum Chemistry, 15 June 2015, Vol.115(12), pp.765-770 [Peer Reviewed Journal]

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13
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Investigating the nature of intermolecular and intramolecular bonds in noble gas containing molecules

Mohajeri, Afshan ; Bitaab, Nafiseh

International Journal of Quantum Chemistry, 05 February 2015, Vol.115(3), pp.165-171 [Peer Reviewed Journal]

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14
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Competition between halogen bond and hydrogen bond in complexes of superalkali Li 3 S and halogenated acetylene XCCH (X = F, Cl, Br, and I

Tian, Wenkai ; Li, Qingzhong

International Journal of Quantum Chemistry, 15 January 2015, Vol.115(2), pp.99-105 [Peer Reviewed Journal]

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15
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Hydrogen storage in porous structures of adamantane‐based nitrogen‐heterocyclic ring with diamond‐like structure

Gao, Teng‐Fei ; Zhang, Hong

International Journal of Quantum Chemistry, 05 November 2014, Vol.114(21), pp.1438-1444 [Peer Reviewed Journal]

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16
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Odd‐hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

Varandas, António J. C.

International Journal of Quantum Chemistry, 15 October 2014, Vol.114(20), pp.1327-1349 [Peer Reviewed Journal]

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17
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Molecular switch properties of 7‐hydroxyquinoline compounds

Csehi, András ; Halász, Gábor J. ; Vibók, Ágnes

International Journal of Quantum Chemistry, 05 September 2014, Vol.114(17), pp.1135-1145 [Peer Reviewed Journal]

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18
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Density functional study of hydrogen adsorption and diffusion on Ni‐loaded graphene and graphene oxide

Li, Qingzheng ; Wang, Houyuan ; Xia, Haiping ; Wei, Shihao ; Yang, Jianhui

International Journal of Quantum Chemistry, 05 July 2014, Vol.114(13), pp.879-884 [Peer Reviewed Journal]

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19
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Effect of hydrogen gas impurities on the hydrogen dissociation on iron surface

Staykov, Aleksandar ; Yamabe, Junichiro ; Somerday, Brian P.

International Journal of Quantum Chemistry, 15 May 2014, Vol.114(10), pp.626-635 [Peer Reviewed Journal]

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20
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Theoretical investigations on C 2 H 4 Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory

Niaz, Saba ; Manzoor, Taniya ; Islam, Nasarul ; Pandith, Altaf Hussain

International Journal of Quantum Chemistry, 05 April 2014, Vol.114(7), pp.449-457 [Peer Reviewed Journal]

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