TY  - JOUR
AU  - Shelton, David P.
TI  - Correlated libration in liquid water
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
SN  - 0021-9606
DO  - 10.1063/5.0200094
UR  - https://m2.mtmt.hu/api/publication/34753281
ID  - 34753281
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Mortensen, J.J.
AU  - Larsen, A.H.
AU  - Kuisma, M.
AU  - Ivanov, A.V.
AU  - Taghizadeh, A.
AU  - Peterson, A.
AU  - Haldar, A.
AU  - Dohn, A.O.
AU  - Schäfer, C.
AU  - Jónsson, E.I.
AU  - Hermes, E.D.
AU  - Nilsson, F.A.
AU  - Kastlunger, G.
AU  - Levi, G.
AU  - Jónsson, H.
AU  - Häkkinen, H.
AU  - Fojt, J.
AU  - Kangsabanik, J.
AU  - Sødequist, J.
AU  - Lehtomäki, J.
AU  - Heske, J.
AU  - Enkovaara, J.
AU  - Winther, K.T.
AU  - Dulak, M.
AU  - Melander, M.M.
AU  - Ovesen, M.
AU  - Louhivuori, M.
AU  - Walter, M.
AU  - Gjerding, M.
AU  - Lopez-Acevedo, O.
AU  - Erhart, P.
AU  - Warmbier, R.
AU  - Würdemann, R.
AU  - Kaappa, S.
AU  - Latini, S.
AU  - Boland, T.M.
AU  - Bligaard, T.
AU  - Skovhus, T.
AU  - Susi, T.
AU  - Maxson, T.
AU  - Rossi, T.
AU  - Chen, X.
AU  - Schmerwitz, Y.L.A.
AU  - Schiøtz, J.
AU  - Olsen, T.
AU  - Jacobsen, K.W.
AU  - Thygesen, K.S.
TI  - GPAW: An open Python package for electronic structure calculations
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 9
SN  - 0021-9606
DO  - 10.1063/5.0182685
UR  - https://m2.mtmt.hu/api/publication/34789038
ID  - 34789038
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - El, Moumane A.
AU  - te, Vrugt M.
AU  - Löwen, H.
AU  - Wittmann, R.
TI  - Biaxial nematic order in fundamental measure theory
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 9
SN  - 0021-9606
DO  - 10.1063/5.0188117
UR  - https://m2.mtmt.hu/api/publication/34743469
ID  - 34743469
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Kassi, S.
AU  - Fleurbaey, H.
AU  - Campargue, A.
TI  - First detection and absolute transition frequencies in the (3–0) band of D2
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 9
SN  - 0021-9606
DO  - 10.1063/5.0196903
UR  - https://m2.mtmt.hu/api/publication/34729567
ID  - 34729567
AB  - Three electric quadrupole transitions in the second overtone band of D2 are newly measured by comb-referenced cavity ring down spectroscopy around 1.18 µm. These extremely weak transitions (line intensities smaller than 10−29 cm/molecule) are the first to be detected in the (3–0) band of D2. The spectra of the O(3), O(2), and Q(2) lines near 8321, 8446, and 8607 cm−1, respectively, are recorded at room temperature for pressure values ranging between 100 and 600 Torr. Accurate transition frequencies and line intensities of the three D2 transitions are determined from a line fitting procedure using beyond-Voigt profiles, including strong Dicke narrowing. Considering statistical fit errors and possible biases due to the interference with water lines (which are six orders of magnitude stronger than the studied D2 lines), total uncertainties on the frequencies extrapolated at zero pressure are estimated below 14 MHz (∼4.7 × 10−4 cm−1). The derived experimental frequencies and intensities are compared to ab initio values. An overall agreement is achieved, confirming the positional accuracy of the most advanced theoretical calculations.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Ilia, Sokolovskii
AU  - Gerrit, Groenhof
TI  - Non-Hermitian molecular dynamics simulations of exciton-polaritons in lossy cavities
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 9
SN  - 0021-9606
DO  - 10.1063/5.0188613
UR  - https://m2.mtmt.hu/api/publication/34689834
ID  - 34689834
AB  - The observation that materials can change their properties when placed inside or near an optical resonator, has sparked a fervid interest in understanding the effects of strong light-matter coupling on molecular dynamics, and several approaches have been proposed to extend the methods of computational chemistry into this regime. Whereas the majority of these approaches have focused on modelling a single molecule coupled to a single cavity mode, changes to chemistry have so far only been observed experimentally when very many molecules are coupled collectively to multiple modes with short lifetimes. While atomistic simulations of many molecules coupled to multiple cavity modes have been performed with semi-classical molecular dynamics, an explicit description of cavity losses has so far been restricted to simulations in which only a very few molecular degrees of freedom were considered. Here, we have implemented an effective non-Hermitian Hamiltonian to explicitly treat cavity losses in large-scale semi-classical molecular dynamics simulations of organic polaritons and used it to perform both mean-field and surface hopping simulations of polariton relaxation, propagation and energy transfer.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Hou, E.
AU  - Sun, K.
AU  - Gelin, M.F.
AU  - Zhao, Y.
TI  - Finite temperature dynamics of the Holstein-Tavis-Cummings model
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 8
SN  - 0021-9606
DO  - 10.1063/5.0193471
UR  - https://m2.mtmt.hu/api/publication/34766224
ID  - 34766224
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Cao, Y.
AU  - Halls, M.D.
AU  - Friesner, R.A.
TI  - Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 8
SN  - 0021-9606
DO  - 10.1063/5.0188277
UR  - https://m2.mtmt.hu/api/publication/34763774
ID  - 34763774
N1  - Export Date: 2 April 2024            
            CODEN: JCPSA            
            Correspondence Address: Cao, Y.; Schrödinger Inc., 1540 Broadway, 24th Floor, United States; email: Yixiang.Cao@Schrodinger.com            
            Correspondence Address: Halls, M.D.; Schrödinger Inc., 9868 Scranton, Suite 3200, United States; email: Mat.Halls@Schrodinger.com            
            Correspondence Address: Friesner, R.A.; Department of Chemistry, United States; email: rich@chem.columbia.edu
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Cruz-Simbron, R.L.
AU  - Picasso, G.
AU  - Cerda-Hernández, J.
TI  - Amino acid chiral amplification using Monte Carlo dynamic
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 8
SN  - 0021-9606
DO  - 10.1063/5.0190089
UR  - https://m2.mtmt.hu/api/publication/34763484
ID  - 34763484
N1  - Technology of Materials for Environmental Remediation (TecMARA) Research Group, Faculty of Sciences, National University of Engineering, Av. Tupac Amaru 210, Lima, Peru            
            Econometric Modelling and Data Science Research Group, National University of Engineering, Av. Tupac Amaru 210 Rimac, Lima, Peru            
            Export Date: 2 April 2024            
            CODEN: JCPSA            
            Correspondence Address: Cerda-Hernández, J.; Econometric Modelling and Data Science Research Group, Av. Tupac Amaru 210 Rimac, Peru; email: jcerdah@uni.edu.pe
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Fedorov, A.S.
AU  - Visotin, M.A.
AU  - Lukyanenko, A.V.
AU  - Gerasimov, V.S.
AU  - Aleksandrovsky, A.S.
TI  - Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 8
SN  - 0021-9606
DO  - 10.1063/5.0183334
UR  - https://m2.mtmt.hu/api/publication/34747646
ID  - 34747646
N1  - Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation            
            International Research Center of Spectroscopy and Quantum Chemistry - IRC SQC, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation            
            Siberian Federal University, Krasnoyarsk, 660041, Russian Federation            
            Institute of Computational Modeling, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation            
            Export Date: 20 March 2024            
            CODEN: JCPSA            
            Correspondence Address: Fedorov, A.S.; Kirensky Institute of Physics, Russian Federation; email: qchem99@yandex.ru            
            Chemicals/CAS: ethylene, 74-85-1
AB  - Golden nanoparticle dimers connected by conjugated molecular linkers 1,2-bis(2-pyridyl)ethylene are produced. The formation of stable dimers with 22 nm diameter nanoparticles is confirmed by transmission electron microphotography. The possibility of charge transfer through the linkers between the particles in the dimers is shown by the density functional theory calculations. In addition to localized plasmon resonance of solitary nanoparticles with a wavelength of 530 nm, the optical spectra exhibit a new intense absorption peak in the near-infrared range with a wavelength of ∼780 nm. The emergent absorption peak is attributed to the charge-transfer plasmon (CTP) mode; the spectra simulated within the CTP developed model agree with the experimental ones. This resonant absorption may be of interest to biomedical applications due to its position in the so-called transmission window of biological tissues. The in vitro heating of CTP dimer solution by a laser diode with a wavelength of 792 nm proved the efficiency of CTP dimers for achieving a temperature increase of ΔT = 6 °C, which is sufficient for hyperthermia treatment of malignant tumors. This indicates the possibility of using hyperthermia to treat malignant tumors using the material we synthesized. © 2024 Author(s).
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Kaur, H.
AU  - Garg, M.
AU  - Tomar, D.
AU  - Singh, S.
AU  - Jena, K.C.
TI  - Role of tungsten disulfide quantum dots in specific protein-protein interactions at air-water interface
JF  - JOURNAL OF CHEMICAL PHYSICS
J2  - J CHEM PHYS
VL  - 160
PY  - 2024
IS  - 8
SN  - 0021-9606
DO  - 10.1063/5.0187563
UR  - https://m2.mtmt.hu/api/publication/34744937
ID  - 34744937
LA  - English
DB  - MTMT
ER  -