Chemical Physics Letters

1

Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations

Ngo, Son Tung, Nguyen, Minh Tung, Nguyen, Minh Tho

Journal:

Year:

2017

Language:

english

File:

PDF, 911 KB

english, 2017

2

Structural analysis of flavonoids in solution through DFT 1 H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

De Souza, Leonardo A., Tavares, Wagner M.G., Lopes, Ana Paula M., Soeiro, Malucia M., De Almeida, Wagner B.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 922 KB

english, 2017

3

NMR investigation of substituent effects on strength the intramolecular hydrogen bonding interaction in X–phenylhydrazones switches: A theoretical study

Gholipour, Alireza, Sadat Neyband, Razeih, Farhadi, Saeed

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 808 KB

english, 2017

4

Generalized Shannon’s entropy as generator of local density functionals

Flores-Gallegos, N.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 419 KB

english, 2017

5

Photovoltaic characterization of graphene/silicon Schottky junctions from local and macroscopic perspectives

Hájková, Zdeňka, Ledinský, Martin, Vetushka, Aliaksei, Stuchlík, Jiří, Müller, Martin, Fejfar, Antonín, Bouša, Milan, Kalbáč, Martin, Frank, Otakar

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.17 MB

english, 2017

6

Chemical interface damping of single gold nanorods with low sensitivity to the medium dielectric constant

Ha, Ji Won

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 536 KB

english, 2017

7

Surfactant concentration dependent metachromasy of an anionic cyanine dye in adsorbed and deposited Langmuir films

Shil, Ashis, Hussain, S.A., Bhattacharjee, D.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.66 MB

english, 2017

8

Ferrocene-based diradicals of imino nitroxide, nitronyl nitroxide and verdazyl, and their cations are possible SMM: A quantum chemical study

Pal, Arun K., Datta, Sambhu N.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 960 KB

english, 2017

9

An excellent stable fluorescent probe: Selective and sensitive detection of trace amounts of Hg +2 ions in natural source of water

Singh, Ranjana, Rai, Sunil Kumar, Tiwari, Manish Kumar, Mishra, Anurag, Tewari, Ashish K., Mishra, Phool Chand, Singh, Ranjan K.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 2.80 MB

english, 2017

10

Different CO 2 absorbents-modified SBA-15 sorbent for highly selective CO 2 capture

Liu, Xiuwu, Zhai, Xinru, Liu, Dongyang, Sun, Yan

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 740 KB

english, 2017

11

On the hydration and conformation of cocaine in solution

Gillams, Richard J., Lorenz, Christian D., McLain, Sylvia E.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 4.79 MB

english, 2017

12

A time-dependent quantum dynamical study of the O( 3 P) + D 2 + → OD + + D reaction

Zhang, Ai-jie, Zang, Kai-lu, Jia, Jian-feng, Wu, Hai-shun, Yi-Wang,, Zhao, Guang-jiu

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

13

Determination of p K a constants of hypericin in aqueous solution of the anti-allergic hydrotropic drug Cromolyn disodium salt

Keša, Peter, Antalík, Marián

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.05 MB

english, 2017

14

Water-soluble Au 13 clusters protected by binary thiolates: Structural accommodation and the use for chemosensing

Ding, Weihua, Huang, Chuanqi, Guan, Lingmei, Liu, Xianhu, Luo, Zhixun, Li, Weixue

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.86 MB

english, 2017

15

Molecular modelling and quantum mechanical calculations of the hydration free energy of buckminsterfullerene

Luzhkov, Victor B., Volokhov, Vadim M., Pokatovich, Gennadii A.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 571 KB

english, 2017

16

Chirp control of multi-photon resonance ionization and charge-resonance enhanced ionization on molecular harmonic generation

Liu, Hang, Li, Wenliang, Feng, Liqiang

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.31 MB

english, 2017

17

Computational prediction of endohedral dimetalloborofullerenes M 2 @B 80 (M = Sc, Y)

Liu, Chang, Yang, Le, Jin, Peng, Hou, Qinghua, Li, Lanlan

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.14 MB

english, 2017

18

Differential interference contrast microscopy imaging of single gold nanospheres beyond the quasi-static limit

Lee, So Young, Kim, Geun Wan, Ha, Ji Won

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 614 KB

english, 2017

19

Theoretical investigation of the weak interaction between graphene and alcohol solvents

Wang, Haining, Chen, Sian, Lu, Shanfu, Xiang, Yan

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

20

Plasmon-enhanced phosphorescence of hybrid thin films of metal-free purely organic phosphor and silver nanoparticles

Seo, Changwon, Lee, Jubok, Kim, Min Su, Lee, Yongjun, Jung, Jaehun, Shin, Hee-Won, Ahn, Tae Kyu, Sun, Greg, Kim, Jinsang, Kim, Jeongyong

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 883 KB

english, 2017

21

Exactly solvable Schrödinger equation with double-well potential for hydrogen bond

Sitnitsky, A.E.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 404 KB

english, 2017

22

Partition function of improved Tietz oscillators

Jia, Chun-Sheng, Wang, Chao-Wen, Zhang, Lie-Hui, Peng, Xiao-Long, Zeng, Ran, You, Xu-Tao

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 628 KB

english, 2017

23

N 2 elimination thermolysis reactions of 9-(4- and 5-substituted-1,2,3-triazol-1-yl)acridines to produce 1 H -pyrido-[4,3,2- kl ] derivatives – A theoretical study

Taherpour, Avat (Arman), Ghasemhezaveh, Fatemeh, Yari, Ako, Khodaei, Mohammad Mehdi

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 3.52 MB

english, 2017

24

Molecular mechanism of the dark-state recovery in BLUF photoreceptors

Khrenova, Maria G., Domratcheva, Tatiana, Nemukhin, Alexander V.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.21 MB

english, 2017

25

Configuration and energy landscape of the benzonitrile anion

Kirnosov, Nikita, Adamowicz, Ludwik

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 950 KB

english, 2017

26

A molecular dynamics study on the adsorption of a mussel protein on two different films: Polymer film and a SAM

He, Cunxue, Zhang, Heng, Lin, Cunguo, Wang, Li, Yuan, Shiling

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 2.20 MB

english, 2017

27

Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111) supported h -BN sheet: A density functional study

Wasey, A.H.M. Abdul, Das, G.P., Majumder, C.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

28

Continuity of heavy Rydberg behaviour in the ungerade ion-pair states of H 2

Chartrand, Alexander M., Donovan, Robert J., Lawley, Kenneth P., McCormack, Elizabeth F.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 395 KB

english, 2017

29

Editorial Board

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 30 KB

english, 2017

30

Volume 676

Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations

Structural analysis of flavonoids in solution through DFT 1 H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

NMR investigation of substituent effects on strength the intramolecular hydrogen bonding interaction in X–phenylhydrazones switches: A theoretical study

Generalized Shannon’s entropy as generator of local density functionals

Photovoltaic characterization of graphene/silicon Schottky junctions from local and macroscopic perspectives

Chemical interface damping of single gold nanorods with low sensitivity to the medium dielectric constant

Surfactant concentration dependent metachromasy of an anionic cyanine dye in adsorbed and deposited Langmuir films

Ferrocene-based diradicals of imino nitroxide, nitronyl nitroxide and verdazyl, and their cations are possible SMM: A quantum chemical study

An excellent stable fluorescent probe: Selective and sensitive detection of trace amounts of Hg +2 ions in natural source of water

Different CO 2 absorbents-modified SBA-15 sorbent for highly selective CO 2 capture

On the hydration and conformation of cocaine in solution

A time-dependent quantum dynamical study of the O( 3 P) + D 2 + → OD + + D reaction

Determination of p K a constants of hypericin in aqueous solution of the anti-allergic hydrotropic drug Cromolyn disodium salt

Water-soluble Au 13 clusters protected by binary thiolates: Structural accommodation and the use for chemosensing

Molecular modelling and quantum mechanical calculations of the hydration free energy of buckminsterfullerene

Chirp control of multi-photon resonance ionization and charge-resonance enhanced ionization on molecular harmonic generation

Computational prediction of endohedral dimetalloborofullerenes M 2 @B 80 (M = Sc, Y)

Differential interference contrast microscopy imaging of single gold nanospheres beyond the quasi-static limit

Theoretical investigation of the weak interaction between graphene and alcohol solvents

Plasmon-enhanced phosphorescence of hybrid thin films of metal-free purely organic phosphor and silver nanoparticles

Exactly solvable Schrödinger equation with double-well potential for hydrogen bond

Partition function of improved Tietz oscillators

N 2 elimination thermolysis reactions of 9-(4- and 5-substituted-1,2,3-triazol-1-yl)acridines to produce 1 H -pyrido-[4,3,2- kl ] derivatives – A theoretical study

Molecular mechanism of the dark-state recovery in BLUF photoreceptors

Configuration and energy landscape of the benzonitrile anion

A molecular dynamics study on the adsorption of a mussel protein on two different films: Polymer film and a SAM

Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111) supported h -BN sheet: A density functional study

Continuity of heavy Rydberg behaviour in the ungerade ion-pair states of H 2

Editorial Board

Contents