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1

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Manipulating meso-scale solvent structure from Pd nanoparticle deposits in deep eutectic solvents (2021)

Hammons, Joshua A. ; Besford, Quinn A. ; Ilavsky, Jan ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 155(7): 074505. Published 2021 Aug 21. doi: 10.1063/5.0058605.

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Quantum nature of molecular vibrational quenching: Water–molecular hydrogen collisions (2021)

Wiesenfeld, Laurent

American Institute of Physics

In: Journal of Chemical Physics. 2021; 155(7): 071104. Published 2021 Aug 21. doi: 10.1063/5.0058755.

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3

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Branching and phase corrected surface hopping: A benchmark of nonadiabatic dynamics in multilevel systems (2021)

Shao, Cancan ; Xu, Jiabo ; Wang, Linjun

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(23): 234109. Published 2021 Jun 21. doi: 10.1063/5.0056224.

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Publication Date: 2021-06-21

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4

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Deciphering the dual emission in the photoluminescence of Au14Cd(SR)12: A theoretical study using TDDFT and TDDFT + TB (2021)

Havenridge, Shana ; Aikens, Christine M.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 155(7): 074302. Published 2021 Aug 21. doi: 10.1063/5.0057079.

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5

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Role of the phonon confinement effect and boundary scattering in reducing the thermal conductivity of argon nanowire (2021)

Tretiakov, Konstantin V. ; Hyżorek, Krzysztof

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054702. Published 2021 Feb 07. doi: 10.1063/5.0036572.

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6

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Impact of the degree of dehydrogenation in ethanol C–C bond cleavage on Ir(100) (2021)

Wu, Ruitao ; Wiegand, Kaitlyn R. ; Wang, Lichang

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054705. Published 2021 Feb 07. doi: 10.1063/5.0039642.

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7

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A purely kinetic description of the evaporation of water droplets (2021)

Houle, Frances A. ; Miles, Rachael E. H. ; Pollak, Connor J. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054501. Published 2021 Feb 07. doi: 10.1063/5.0037967.

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8

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Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models (2021)

Niklasson, Anders M. N.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054101. Published 2021 Feb 07. doi: 10.1063/5.0038190.

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9

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Slow photoionization via higher excited states of N,N-dimethylaniline in ethanol solution probed by femtosecond transient absorption spectroscopy under two-pulse two-photon excitation (2021)

Koga, Masafumi ; Miyake, Yuto ; Hayasaka, Mizuki ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054304. Published 2021 Feb 07. doi: 10.1063/5.0028018.

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10

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Describing polymer polarizability with localized orbital scaling correction in density functional theory (2021)

Mei, Yuncai ; Yang, Nathan ; Yang, Weitao

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054302. Published 2021 Feb 07. doi: 10.1063/5.0035883.

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11

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Thermal stability and gas absorption characteristics of ionic liquid-based solid polymer electrolytes (2021)

Shirani, Asghar ; Lee, Jihung ; Berman, Diana

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054902. Published 2021 Feb 07. doi: 10.1063/5.0037978.

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12

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Modeling the current modulation of bundled DNA structures in nanopores (2021)

Szuttor, Kai ; Weik, Florian ; Grad, Jean-Noël ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054901. Published 2021 Feb 07. doi: 10.1063/5.0038530.

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13

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Ultraviolet-light-triggered isomerization of Rydberg-excited propanal: Real-time capture of ultrafast structural evolution and dynamics investigation (2021)

Wang, Yanmei ; Gu, Zhenfei ; Deng, Xulan ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054301. Published 2021 Feb 07. doi: 10.1063/5.0039802.

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14

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Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer (2021)

Schran, Christoph ; Brieuc, Fabien ; Marx, Dominik

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 051101. Published 2021 Feb 07. doi: 10.1063/5.0035438.

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15

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Theoretical insights into the thermal reduction of N2 to NH3 over a single metal atom incorporated nitrogen-doped graphene (2021)

Fang, Zhongpu ; Wang, Qi ; Li, Yanli ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054703. Published 2021 Feb 07. doi: 10.1063/5.0039338.

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16

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Relations between thermodynamics, structures, and dynamics for modified water models in their supercooled regimes (2021)

Horstmann, R. ; Vogel, M.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054502. Published 2021 Feb 07. doi: 10.1063/5.0037080.

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17

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Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations (2021)

Cats, P. ; Evans, R. ; Härtel, A. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124504. Published 2021 Mar 28. doi: 10.1063/5.0039619.

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18

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Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents (2021)

Hunnisett, L. M. ; Kelly, P. F. ; Bleay, S. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124313. Published 2021 Mar 28. doi: 10.1063/5.0040555.

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19

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Generalized Rotne–Prager–Yamakawa approximation for Brownian dynamics in shear flow in bounded, unbounded, and periodic domains (2021)

Cichocki, Bogdan ; Szymczak, Piotr ; Żuk, Paweł J.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124905. Published 2021 Mar 28. doi: 10.1063/5.0030175.

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20

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Transition density matrices of Richardson–Gaudin states (2021)

Johnson, Paul A. ; Fortin, Hubert ; Cloutier, Samuel ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124125. Published 2021 Mar 28. doi: 10.1063/5.0041051.

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21

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Ensemble-level energy transfer measurements can reveal the spatial distribution of defect sites in semiconductor nanocrystals (2021)

Nilsson, Zach N. ; Beck, Lacey M. ; Sambur, Justin B.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054704. Published 2021 Feb 07. doi: 10.1063/5.0034775.

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22

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The importance of exact exchange—A methodological investigation of NO reduction in heme–copper oxidases (2021)

Blomberg, Margareta R. A.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 055103. Published 2021 Feb 07. doi: 10.1063/5.0035634.

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23

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Understanding the impacts of cellular environments on ligand binding of membrane receptors by computational simulations (2021)

Su, Zhaoqian ; Dhusia, Kalyani ; Wu, Yinghao

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 055101. Published 2021 Feb 07. doi: 10.1063/5.0035970.

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24

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Upconversion properties in lanthanide doped layered-perovskite, CsBiNb2O7 (2021)

Bae, Hyeongyu ; Park, Dongcheol ; Shin, Kyujin ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054701. Published 2021 Feb 07. doi: 10.1063/5.0024941.

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25

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Change in vibrational entropy with change in protein volume estimated with mode Grüneisen parameters (2021)

Reid, Korey M. ; Yu, Xin ; Leitner, David M.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 055102. Published 2021 Feb 07. doi: 10.1063/5.0039175.

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26

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Quantum and quasiclassical dynamical simulations for the Ar2H+ on a new global analytical potential energy surface (2021)

Koner, Debasish

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054303. Published 2021 Feb 07. doi: 10.1063/5.0039252.

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27

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Computational catalyst discovery: Active classification through myopic multiscale sampling (2021)

Tran, Kevin ; Neiswanger, Willie ; Broderick, Kirby ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124118. Published 2021 Mar 28. doi: 10.1063/5.0044989.

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28

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Computation of the chemical potential and solubility of amorphous solids (2021)

Vinutha, H. A. ; Frenkel, Daan

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124502. Published 2021 Mar 28. doi: 10.1063/5.0038955.

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29

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How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation? (2021)

Choi, Seonghoon ; Vaníček, Jiří

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124119. Published 2021 Mar 28. doi: 10.1063/5.0046067.

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30

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Mechanical spectral hole burning in glassy polymers—Investigation of polycarbonate, a material with weak β-relaxation (2021)

Chandra Hari Mangalara, Satish ; Paudel, Shreejaya ; McKenna, Gregory B.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124904. Published 2021 Mar 28. doi: 10.1063/5.0045589.

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31

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Adsorption dynamics of bifunctional molecules: Allyl methyl ether on Si(001) (2021)

Bohamud, Tamam ; Höfer, Ulrich ; Dürr, Michael

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124708. Published 2021 Mar 28. doi: 10.1063/5.0045955.

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32

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Observation of photon-mode decoupling in a strongly coupled multimode microcavity (2021)

Georgiou, Kyriacos ; McGhee, Kirsty E. ; Jayaprakash, Rahul ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124309. Published 2021 Mar 28. doi: 10.1063/5.0038086.

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33

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Comparison between slow anisotropic LE4PD fluctuations and the principal component analysis modes of ubiquitin (2021)

Beyerle, E. R. ; Guenza, M. G.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124111. Published 2021 Mar 28. doi: 10.1063/5.0041211.

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34

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Tunable vacuum ultraviolet cross-luminescence from KMgF under high pressure as potential fast-response scintillator (2021)

Cadatal-Raduban, Marilou ; Yamanoi, Kohei ; Yoshikawa, Akira ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124707. Published 2021 Mar 28. doi: 10.1063/5.0043966.

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35

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Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems (2021)

Rodríguez-Jiménez, José Aarón ; Carreras, Abel ; Casanova, David

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124116. Published 2021 Mar 28. doi: 10.1063/5.0046404.

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36

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Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations (2021)

Schröder, Benjamin ; Rauhut, Guntram

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124114. Published 2021 Mar 28. doi: 10.1063/5.0045305.

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37

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Persistent homology in two-dimensional atomic networks (2021)

Ormrod Morley, David ; Salmon, Philip S. ; Wilson, Mark

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124109. Published 2021 Mar 28. doi: 10.1063/5.0040393.

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38

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The role of three-dimensional bulk clusters in determining surface morphologies of intermetallic compounds: Quasicrystals to clathrates (2021)

Gaudry, É. ; Ledieu, J. ; Fournée, V.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124706. Published 2021 Mar 28. doi: 10.1063/5.0038103.

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39

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Full molecular dynamics simulations of molecular liquids for single-beam spectrally controlled two-dimensional Raman spectroscopy (2021)

Jo, Ju-Yeon ; Tanimura, Yoshitaka

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124115. Published 2021 Mar 28. doi: 10.1063/5.0044661.

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40

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Bond dissociation energies of lanthanide sulfides and selenides (2021)

Sorensen, Jason J. ; Tieu, Erick ; Morse, Michael D.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124307. Published 2021 Mar 28. doi: 10.1063/5.0042695.

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41

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The Li–F–H ternary system at high pressures (2021)

Bi, Tiange ; Shamp, Andrew ; Terpstra, Tyson ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124709. Published 2021 Mar 28. doi: 10.1063/5.0041490.

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42

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Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O (2021)

Wang, Xiao-Gang ; Carrington, Tucker

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124112. Published 2021 Mar 28. doi: 10.1063/5.0044010.

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43

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Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model (2021)

Adhikari, Santosh ; Nepal, Niraj K. ; Tang, Hong ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124705. Published 2021 Mar 28. doi: 10.1063/5.0042719.

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44

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Phase behavior of polymer–nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations (2021)

Erigi, Umashankar ; Dhumal, Umesh ; Tripathy, Mukta

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124903. Published 2021 Mar 28. doi: 10.1063/5.0038186.

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45

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Computational studies of the electronic structure of copper-doped ZnO quantum dots (2021)

Volnianska, O.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124710. Published 2021 Mar 28. doi: 10.1063/5.0039522.

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46

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The role of clearance mechanisms in the kinetics of pathological protein aggregation involved in neurodegenerative diseases (2021)

Thompson, T. B. ; Meisl, G. ; Knowles, T. P. J. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 125101. Published 2021 Mar 28. doi: 10.1063/5.0031650.

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47

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Self-consistent construction of bridge functional based on the weighted density approximation (2021)

Yagi, Tomoaki ; Sato, Hirofumi

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124113. Published 2021 Mar 28. doi: 10.1063/5.0046630.

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48

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Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex (2021)

Lu, Tao ; Obenchain, Daniel A. ; Zhang, Jiaqi ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124306. Published 2021 Mar 28. doi: 10.1063/5.0043615.

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49

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Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method (2021)

Fedotov, Daniil A. ; Coriani, Sonia ; Hättig, Christof

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124110. Published 2021 Mar 28. doi: 10.1063/5.0042759.

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50

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Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics (2021)

Zhou, Ruiyi ; Kanai, Yosuke

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054107. Published 2021 Feb 07. doi: 10.1063/5.0035435.

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51

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Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach (2021)

Chen, Lipeng ; Sun, Kewei ; Shalashilin, Dmitrii V. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054105. Published 2021 Feb 07. doi: 10.1063/5.0038824.

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52

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A quantum optics approach to photoinduced electron transfer in cavities (2021)

Wellnitz, D. ; Pupillo, G. ; Schachenmayer, J.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054104. Published 2021 Feb 07. doi: 10.1063/5.0037412.

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53

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Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction (2021)

Darghouth, Ala Aldin M. H. M. ; Casida, Mark E. ; Zhu, Xi ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054102. Published 2021 Feb 07. doi: 10.1063/5.0024559.

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54

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Sampling efficiency of the counting method for permeability calculations estimated with the inhomogeneous solubility–diffusion model (2021)

Davoudi, Samaneh ; Ghysels, An

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054106. Published 2021 Feb 07. doi: 10.1063/5.0033476.

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55

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Alchemical transformations for concerted hydration free energy estimation with explicit solvation (2021)

Khuttan, Sheenam ; Azimi, Solmaz ; Wu, Joe Z. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054103. Published 2021 Feb 07. doi: 10.1063/5.0036944.

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56

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Re-evaluation of ortho-para-dependence of self pressure-broadening in the ν1 + ν3 band of acetylene (2021)

Gross, Eisen C. ; Tsang, Kimberly A. ; Sears, Trevor J.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054305. Published 2021 Feb 07. doi: 10.1063/5.0036602.

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57

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Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde (2021)

Fábri, Csaba ; Halász, Gábor J. ; Cederbaum, Lorenz S. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124308. Published 2021 Mar 28. doi: 10.1063/5.0045069.

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58

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Quantum chemistry–machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push–pull polymers (2021)

Ivonina, Mariia V. ; Orimoto, Yuuichi ; Aoki, Yuriko

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124107. Published 2021 Mar 28. doi: 10.1063/5.0040342.

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59

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Convergence to the fixed-node limit in deep variational Monte Carlo (2021)

Schätzle, Z. ; Hermann, J. ; Noé, F.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124108. Published 2021 Mar 28. doi: 10.1063/5.0032836.

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60

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Analytical gradients for molecular-orbital-based machine learning (2021)

Lee, Sebastian J. R. ; Husch, Tamara ; Ding, Feizhi ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124120. Published 2021 Mar 28. doi: 10.1063/5.0040782.

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61

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Molecular dynamics simulations vs field-cycling NMR relaxometry: Structural relaxation mechanisms in the glass-former glycerol revisited (2021)

Becher, M. ; Wohlfromm, T. ; Rössler, E. A. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124503. Published 2021 Mar 28. doi: 10.1063/5.0048131.

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62

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Improved algorithm for the direct dynamics variational multi-configurational Gaussian method (2021)

Christopoulou, Georgia ; Freibert, Antonia ; Worth, Graham A.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124127. Published 2021 Mar 28. doi: 10.1063/5.0043720.

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63

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Computational approaches to efficient generation of the stationary state for incoherent light excitation (2021)

Loaiza, Ignacio ; Izmaylov, Artur F. ; Brumer, Paul

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124126. Published 2021 Mar 28. doi: 10.1063/5.0036622.

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64

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Multicomponent mass transport modeling of water desalination by reverse osmosis including ion pair formation (2021)

Kimani, E. M. ; Kemperman, A. J. B. ; van der Meer, W. G. J. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124501. Published 2021 Mar 28. doi: 10.1063/5.0039128.

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65

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Prototypical π–π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods (2021)

Karton, Amir ; Martin, Jan M. L.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124117. Published 2021 Mar 28. doi: 10.1063/5.0043046.

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66

Unknown

Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation (2021)

Makhov, Dmitry V. ; Shalashilin, Dmitrii V.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104119. Published 2021 Mar 14. doi: 10.1063/5.0040178.

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67

Unknown

Erratum: “AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools” [J. Chem. Phys. 152, 221103 (2020)] (2021)

Schepers, Bastian ; Gohlke, Holger

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 109901. Published 2021 Mar 14. doi: 10.1063/5.0046589.

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68

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Selectivity of ion transport in narrow carbon nanotubes depends on the driving force due to drag or drive nature of their active hydration shells (2021)

Gao, Haiqi ; Wang, Jing ; Liu, Yuzhen ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104707. Published 2021 Mar 14. doi: 10.1063/5.0038662.

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69

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A generic Slater–Koster description of the electronic structure of centrosymmetric halide perovskites (2021)

Kashikar, Ravi ; Gupta, Mayank ; Nanda, B. R. K.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104706. Published 2021 Mar 14. doi: 10.1063/5.0044338.

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70

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Combining wavefunction frozen-density embedding with one-dimensional periodicity (2021)

Fink, Karin ; Höfener, Sebastian

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104114. Published 2021 Mar 14. doi: 10.1063/5.0041501.

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71

Unknown

Engineering adjustable two-pore devices for parallel ion transport and DNA translocations (2021)

Chou, Yung-Chien ; Chen, Joshua ; Lin, Chih-Yuan ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 105102. Published 2021 Mar 14. doi: 10.1063/5.0044227.

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72

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An unrestricted approach for the accurate calculation of the intermolecular potential of (O2)4: Implications for the solid epsilon phase (2021)

Valentín-Rodríguez, Mónica A. ; Bartolomei, Massimiliano ; Hernández, Marta I. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104307. Published 2021 Mar 14. doi: 10.1063/5.0038926.

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73

Unknown

Fantastic n = 4: Ce5Co4+xGe13−ySny of the An+1MnX3n+1 homologous series (2021)

Weiland, Ashley ; Wei, Kaya ; McCandless, Gregory T. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114707. Published 2021 Mar 21. doi: 10.1063/5.0045015.

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74

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A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces (2021)

Wodraszka, Robert ; Carrington, Tucker

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114107. Published 2021 Mar 21. doi: 10.1063/5.0046425.

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75

Unknown

Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D2 (v = 0): Theory assessing experiment (2021)

Zhou, Boyi ; Yang, Dongzheng ; Xie, Daiqian

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114303. Published 2021 Mar 21. doi: 10.1063/5.0046452.

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76

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Hydration structure of flat and stepped MgO surfaces (2021)

Ding, Zhutian ; Selloni, Annabella

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114708. Published 2021 Mar 21. doi: 10.1063/5.0044700.

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77

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Simulation of photo-electron spectrum and electron scattering by dual time propagation (2021)

Bhan, Luke ; Covington, Cody ; Rivas, Jason ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114110. Published 2021 Mar 21. doi: 10.1063/5.0045591.

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78

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Fragmentation of isocyanic acid, HNCO, following core excitation and ionization (2021)

Gerlach, Marius ; Fantuzzi, Felipe ; Wohlfart, Lilith ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114302. Published 2021 Mar 21. doi: 10.1063/5.0044506.

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79

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Abnormal in-plane permittivity and ferroelectricity of confined water: From sub-nanometer channels to bulk (2021)

Hamid, Ilyar ; Jalali, Hossein ; Peeters, Francois. M. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114503. Published 2021 Mar 21. doi: 10.1063/5.0038359.

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80

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Evaluation of redox potentials of cathode materials of alkali-ion batteries using extended DFT+U+U↑↓ method: The role of interactions between the electrons with opposite spins (2021)

Shishkin, M. ; Sato, H.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114709. Published 2021 Mar 21. doi: 10.1063/5.0039594.

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81

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Characteristic time for the end monomers of a spherically confined polymer to find a nano-pore (2021)

Hoseinpoor, S. Mohammad ; Nikoofard, Narges ; Ha, Bae-Yeun

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(11): 114901. Published 2021 Mar 21. doi: 10.1063/5.0040551.

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82

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Ultrafast transient absorption spectroscopy of the photodecarbonylation of photo-oxadibenzocyclooctyne (photo-ODIBO) (2021)

Shenje, Learnmore ; Thompson, William ; Ren, Zichun ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074302. Published 2021 Feb 21. doi: 10.1063/5.0041161.

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83

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Resonance energy transfer mediated by a chiral molecule (2021)

Salam, A.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074111. Published 2021 Feb 21. doi: 10.1063/5.0042684.

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84

Unknown

Guiding synthetic targets of anodically coloring electrochromes through density functional theory (2021)

Nhon, Linda ; Wilkins, Riley ; Reynolds, John R. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054110. Published 2021 Feb 07. doi: 10.1063/5.0039511.

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85

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One-photon VUV-MATI and two-photon IR+VUV-MATI spectroscopic determination of oxetane cation ring-puckering vibrations and conformation (2021)

Kang, Do Won ; Park, Sung Man ; Park, Chung Bin ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 054308. Published 2021 Feb 07. doi: 10.1063/5.0038166.

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86

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Erratum: “Understanding fast diffusion of solutes in solid solutions: A molecular dynamics study of solutes in body centered cubic solid” [J. Chem. Phys. 153, 244503 (2020)] (2021)

Nag, Shubhadeep ; Sharma, Manju ; Yashonath, Subramanian

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(5): 059901. Published 2021 Feb 07. doi: 10.1063/5.0041687.

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87

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Detection of photon statistics and multimode field correlations by Raman processes (2021)

Schlawin, Frank ; Dorfman, Konstantin E. ; Mukamel, Shaul

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104116. Published 2021 Mar 14. doi: 10.1063/5.0039759.

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88

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Transient 2D IR spectroscopy from micro- to milliseconds (2021)

Hamm, Peter

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(10): 104201. Published 2021 Mar 14. doi: 10.1063/5.0045294.

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89

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Photoisomerization dynamics of spiropyran: A surface-hopping investigation (2021)

Granucci, Giovanni ; Padula, Giancarlo

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124312. Published 2021 Mar 28. doi: 10.1063/5.0045691.

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90

Unknown

Density of states in locally ordered amorphous organic semiconductors: Emergence of the exponential tails (2021)

Novikov, S. V.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124711. Published 2021 Mar 28. doi: 10.1063/5.0045864.

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91

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Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c (2021)

El Khoury, Youssef ; Le Breton, Guillaume ; Cunha, Ana. V. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124201. Published 2021 Mar 28. doi: 10.1063/5.0039969.

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92

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Infrared spectroscopy of an endohedral water in fullerene (2021)

Shugai, A. ; Nagel, U. ; Murata, Y. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124311. Published 2021 Mar 28. doi: 10.1063/5.0047350.

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93

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KS-pies: Kohn–Sham inversion toolkit (2021)

Nam, Seungsoo ; McCarty, Ryan J. ; Park, Hansol ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124122. Published 2021 Mar 28. doi: 10.1063/5.0040941.

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94

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Reaction pathways in the solid state and the Hubbard U correction (2021)

Brown, Joshua J. ; Page, Alister J.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(12): 124121. Published 2021 Mar 28. doi: 10.1063/5.0045526.

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95

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Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: The information and the noise (2021)

Heyes, D. M. ; Dini, D. ; Smith, E. R.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074503. Published 2021 Feb 21. doi: 10.1063/5.0040106.

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96

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Artificial neural networks for the kinetic energy functional of non-interacting fermions (2021)

Ghasemi, S. Alireza ; KÃ¼hne, Thomas D.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074107. Published 2021 Feb 21. doi: 10.1063/5.0037319.

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97

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Todd, Lucy G. ; Hollett, Joshua W.

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074110. Published 2021 Feb 21. doi: 10.1063/5.0039387.

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98

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Detecting handedness of spatially oriented molecules by Coulomb explosion imaging (2021)

Saribal, Cem ; Owens, Alec ; Yachmenev, Andrey ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 071101. Published 2021 Feb 21. doi: 10.1063/5.0029792.

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99

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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states (2021)

Scott, Thais R. ; Oakley, Meagan S. ; Hermes, Matthew R. ; [et al.]

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074108. Published 2021 Feb 21. doi: 10.1063/5.0039258.

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100

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Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems (2021)

Hait, Diptarka ; Liang, Yu Hsuan ; Head-Gordon, Martin

American Institute of Physics

In: Journal of Chemical Physics. 2021; 154(7): 074109. Published 2021 Feb 21. doi: 10.1063/5.0038694.

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