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Journal articles on the topic 'Ab initio force field'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Masia, Marco. "Ab initio based polarizable force field parametrization." Journal of Chemical Physics 128, no. 18 (2008): 184107. http://dx.doi.org/10.1063/1.2919161.

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2

Williams, D. E., and D. Gao. "Intermolecular Force-Field Parameters for Boron Hydrides." Acta Crystallographica Section B Structural Science 54, no. 1 (1998): 41–49. http://dx.doi.org/10.1107/s0108768197012147.

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Intermolecular atom–atom force-field parameters of the (exp-6-1) type for B and H atoms in boron hydrides were determined. They were obtained by full-weighted least-squares minimization of 116 forces in 15 observed crystal structures of boranes, the heat of sublimation of B10H14 and data from ab initio wavefunction calculations for diborane. Net atomic charges were obtained by fitting them to molecular electric potentials calculated from ab initio wavefunctions. Charges of terminal hydrogens were usually negative and those of bridging hydrogens usually positive. Repulsion-energy calculations f

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3

Wang, Dong, Qiang Shi, and Qing-Shi Zhu. "An ab initio quartic force field of PH3." Journal of Chemical Physics 112, no. 21 (2000): 9624–31. http://dx.doi.org/10.1063/1.481579.

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4

Kuramshina, Gulnara M., and Alexander A. Zakharov. "Stable numerical methods for determination of the molecular clusters force fields." Journal of Inverse and Ill-posed Problems 28, no. 5 (2020): 621–31. http://dx.doi.org/10.1515/jiip-2020-0086.

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AbstractThe inverse problem of molecular force fields calculation is considered within the theory of regularization. In our strategy, we choose the stabilizing matrix F^{0} as a result of quantum mechanical calculations. The solution of the inverse problem is finding a matrix 𝐹 which is the nearest by the chosen Euclidean norm to the given ab initio F^{0}. The optimized solution is referred to as regularized quantum mechanical force field (RQMFF). Regularizing algorithms of molecular force fields calculation based on the joint treatment of experimental and ab initio quantum mechanical data hav

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5

Qian, Jie, Junfan Xia, and Bin Jiang. "Machine learning molecular dynamics simulations of liquid methanol." JUSTC 54, no. 6 (2024): 0603. http://dx.doi.org/10.52396/justc-2024-0031.

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As the simplest hydrogen-bonded alcohol, liquid methanol has attracted intensive experimental and theoretical interest. However, theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals. Inspired by recent studies on bulk water using increasingly accurate machine learning force fields, we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction. Molecular dynamics simulations on this machine learning force field are

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6

Chaban, Vitaly V. "Force field development and simulations of senior dialkyl sulfoxides." Physical Chemistry Chemical Physics 18, no. 15 (2016): 10507–15. http://dx.doi.org/10.1039/c5cp08006a.

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Thermodynamics, structure, and dynamics of diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) were investigated using ab initio calculations and non-polarizable potential based molecular dynamics (MD) simulations.

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7

Demaison, J., James E. Boggs, and H. D. Rudolph. "Ab initio anharmonic force field and ab initio and experimental equilibrium structures of formyl chloride." Journal of Molecular Structure 695-696 (June 2004): 145–53. http://dx.doi.org/10.1016/j.molstruc.2003.10.035.

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8

Peng, Jie, and Liping Wang. "The study of the convergence conditions of the deep-learning method in the Li₁₀GeP₂S₁₂ solid state electrolyte system." Journal of Physics: Conference Series 2713, no. 1 (2024): 012071. http://dx.doi.org/10.1088/1742-6596/2713/1/012071.

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Abstract The ionic conductivity of solid-state electrolytes at room temperature is crucial for commercializing lithium-ion batteries with solid-state electrolytes. Ab initio methods encounter a challenge due to their substantial computational resource demands. Classical molecular dynamics methods, on the other hand, are suitable for large-scale systems with simulation times reaching the nanosecond scale. However, they rely on empirical parameters in force fields, limiting their use to systems with well-established and extensively validated parameters, which is a constraint in studying new mate

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9

Tangney, P., and S. Scandolo. "An ab initio parametrized interatomic force field for silica." Journal of Chemical Physics 117, no. 19 (2002): 8898–904. http://dx.doi.org/10.1063/1.1513312.

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10

Li, Ying, Hui Li, Frank C. Pickard, et al. "Machine Learning Force Field Parameters from Ab Initio Data." Journal of Chemical Theory and Computation 13, no. 9 (2017): 4492–503. http://dx.doi.org/10.1021/acs.jctc.7b00521.

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11

Martin, J. M. L., Timothy J. Lee, and Peter R. Taylor. "An accurate ab initio quartic force field for ammonia." Journal of Chemical Physics 97, no. 11 (1992): 8361–71. http://dx.doi.org/10.1063/1.463406.

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12

Pedone, Alfonso, Marta Corno, Bartolomeo Civalleri, et al. "An ab initio parameterized interatomic force field for hydroxyapatite." Journal of Materials Chemistry 17, no. 20 (2007): 2061. http://dx.doi.org/10.1039/b617858h.

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13

Shaw, R. Anthony, Charles Ursenbach, Arvi Rauk, and Hal Wieser. "Comparison of STO-3G and 3-21G ab initio harmonic force fields for ethane, propane, dimethyl ether, and cyclobutane: effects of geometry and scaling on calculated frequencies, eigenvectors, and infrared absorption intensities." Canadian Journal of Chemistry 66, no. 5 (1988): 1318–32. http://dx.doi.org/10.1139/v88-214.

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Ab initio harmonic force fields were calculated for ethane, propane, dimethyl ether, and cyclobutane at the STO-3G and 3-21G levels. The calculated frequencies, displacement eigenvectors, and calculated infrared absorption intensities were compared as they derive from force constants that were (i) unsealed; (ii) scaled to fit observed vibrational frequencies reported in the literature; (iii) evaluated at the optimized geometries; and (iv) evaluated at structures for which the bond lengths were corrected from the optimized geometries according to published procedures. A total of nine combinatio

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14

Guo, Hong, and Martin Karplus. "Ab initio force field for the planar vibrations of benzene." Journal of Chemical Physics 89, no. 7 (1988): 4235–45. http://dx.doi.org/10.1063/1.454808.

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15

Dutler, R., A. Rauk, and R. A. Shaw. "Scaled ab initio force field and vibrational spectra of azetidine." Journal of Physical Chemistry 94, no. 1 (1990): 118–24. http://dx.doi.org/10.1021/j100364a018.

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16

O'Keeffe, M., and P. F. McMillan. "The silicon-oxygen-silicon force field: ab initio MO calculations." Journal of Physical Chemistry 90, no. 4 (1986): 541–42. http://dx.doi.org/10.1021/j100276a007.

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17

Demaison, J., and H. D. Rudolph. "Ab initio anharmonic force field and equilibrium structure of propene." Journal of Molecular Spectroscopy 248, no. 1 (2008): 66–76. http://dx.doi.org/10.1016/j.jms.2007.12.001.

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18

Sun, Huai, Stephen J. Mumby, Jon R. Maple, and Arnold T. Hagler. "An ab Initio CFF93 All-Atom Force Field for Polycarbonates." Journal of the American Chemical Society 116, no. 7 (1994): 2978–87. http://dx.doi.org/10.1021/ja00086a030.

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19

Tazi, Sami, John J. Molina, Benjamin Rotenberg, Pierre Turq, Rodolphe Vuilleumier, and Mathieu Salanne. "A transferable ab initio based force field for aqueous ions." Journal of Chemical Physics 136, no. 11 (2012): 114507. http://dx.doi.org/10.1063/1.3692965.

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20

Chung, Yi-Hsing, Arvin Huang-Te Li, and Sheng D. Chao. "Computer simulation of trifluoromethane properties with ab initio force field." Journal of Computational Chemistry 32, no. 11 (2011): 2414–21. http://dx.doi.org/10.1002/jcc.21823.

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21

Sato, F., S. Hojo, and H. Sun. "On the Transferability of Force Field ParametersWith an ab Initio Force Field Developed for Sulfonamides." Journal of Physical Chemistry A 107, no. 2 (2003): 248–57. http://dx.doi.org/10.1021/jp026612i.

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22

Esser, Alexander, Saurabh Belsare, Dominik Marx, and Teresa Head-Gordon. "Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field." Physical Chemistry Chemical Physics 19, no. 7 (2017): 5579–90. http://dx.doi.org/10.1039/c6cp07388c.

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We have used the AMOEBA model to simulate the THz spectra of two zwitterionic amino acids in aqueous solution, which is compared to the results on these same systems using ab initio molecular dynamics (AIMD) simulations.

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23

Philips, Adam, and Jochen Autschbach. "Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile." Physical Chemistry Chemical Physics 21, no. 48 (2019): 26621–29. http://dx.doi.org/10.1039/c9cp04976b.

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Accurate <sup>1</sup>H NMR relaxation rates for protons in pure water and acetonitrile are computed via ab initio and force field molecular dynamics. Dipole–dipole and spin-rotation mechanisms are considered.

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24

Sundius, T. "Scaling of ab initio force fields by MOLVIB." Vibrational Spectroscopy 29, no. 1-2 (2002): 89–95. http://dx.doi.org/10.1016/s0924-2031(01)00189-8.

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25

Martin, Jan M. L., Timothy J. Lee, and Peter R. Taylor. "A purely ab initio spectroscopic quality quartic force field for acetylene." Journal of Chemical Physics 108, no. 2 (1998): 676–91. http://dx.doi.org/10.1063/1.475429.

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26

Joakim Persson, B., Peter R. Taylor, and Timothy J. Lee. "Ab initio geometry, quartic force field, and vibrational frequencies for P4." Journal of Chemical Physics 107, no. 13 (1997): 5051–57. http://dx.doi.org/10.1063/1.474868.

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27

Halonen, L., and T. ‐K Ha. "Ab initio calculation and anharmonic force field of hypochlorous acid, HOCl." Journal of Chemical Physics 88, no. 6 (1988): 3775–79. http://dx.doi.org/10.1063/1.454728.

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28

Sun, Huai, and David Rigby. "Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53, no. 8 (1997): 1301–23. http://dx.doi.org/10.1016/s1386-1425(97)00013-9.

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29

Demaison, J., A. Perrin, and H. Bürger. "Ab initio anharmonic force field and equilibrium structure of carbonyl chlorofluoride." Journal of Molecular Spectroscopy 221, no. 1 (2003): 47–56. http://dx.doi.org/10.1016/s0022-2852(03)00169-3.

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30

Semrouni, David, William C. Isley, Carine Clavaguéra, Jean-Pierre Dognon, Christopher J. Cramer, and Laura Gagliardi. "Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+." Journal of Chemical Theory and Computation 9, no. 7 (2013): 3062–71. http://dx.doi.org/10.1021/ct400237r.

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31

Zvereva-Loëte, N., J. Demaison, and H. D. Rudolph. "Ab initio anharmonic force field and equilibrium structure of vinyl bromide." Journal of Molecular Spectroscopy 236, no. 2 (2006): 248–54. http://dx.doi.org/10.1016/j.jms.2006.02.003.

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32

Strassner, T., and M. Feigel. "New force field parameters for ureas derived by ab initio calculations." Journal of Molecular Graphics 12, no. 1 (1994): 59–60. http://dx.doi.org/10.1016/0263-7855(94)80030-8.

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33

Sugawara, Yoko, Akiko Y. Hirakawa, Masamichi Tsuboi, Shigeki Kato, and Keiji Morokuma. "Ab initio SCF MO study on the force field of amides." Journal of Molecular Spectroscopy 115, no. 1 (1986): 21–33. http://dx.doi.org/10.1016/0022-2852(86)90272-9.

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34

Lagant, P., and G. Vergoten. "Estimation of an Urey–Bradley force field from ab initio calculations." Journal of Molecular Structure 412, no. 1-2 (1997): 59–68. http://dx.doi.org/10.1016/s0022-2860(96)09644-5.

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35

Donchev, A. G., N. G. Galkin, and V. I. Tarasov. "Anisotropic nonadditive ab initio force field for noncovalent interactions of H2." Journal of Chemical Physics 126, no. 17 (2007): 174307. http://dx.doi.org/10.1063/1.2723102.

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36

A.Ermoshin, Vladimir, Konstantin S. Smirnov, and Daniel Bougeard. "Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates." Chemical Physics 209, no. 1 (1996): 41–51. http://dx.doi.org/10.1016/0301-0104(96)00124-3.

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37

Aida, Misako, Giorgina Corongiu, and Enrico Clementi. "Ab initio force field for simulations of proteins and nucleic acids." International Journal of Quantum Chemistry 42, no. 5 (1992): 1353–81. http://dx.doi.org/10.1002/qua.560420514.

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38

Martin, J. M. L., J. P. Francois, and R. Gijbels. "The Anharmonic Force Field of Thioformaldehyde, H2CS, by ab Initio Methods." Journal of Molecular Spectroscopy 168, no. 2 (1994): 363–73. http://dx.doi.org/10.1006/jmsp.1994.1285.

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39

Heindel, Joseph P., Kristina M. Herman, and Sotiris S. Xantheas. "Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development." Annual Review of Physical Chemistry 74, no. 1 (2023): 337–60. http://dx.doi.org/10.1146/annurev-physchem-062422-023532.

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Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development of advanced force fields aimed at accurately reproducing the Born–

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40

Steuer, B., H. Thomsen, and W. Preetz. "ab-initio-Rechnungen, Schwingungsspektren und Normalkoordinatenanalyse von closo-[B6H5F]2– / ab initio Calculations, Vibrational Spectra, and Normal Coordinate Analysis of closo-[B6H5F]2–." Zeitschrift für Naturforschung B 52, no. 4 (1997): 443–48. http://dx.doi.org/10.1515/znb-1997-0402.

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Abstract The structural parameters of closo-[B6H5F]2- with C4v symmetry have been determined by MP2/6-31G* optimization. They reveal typical B-F and B-B bond lenghts of 143.4 and 172.5 -173.9 pm, respectively. A frequency analysis at the same theoretical level has been performed. The vibrational spectra of [B6H5F]2- labelled with 10B, 11B and D have been additionally assigned by normal coordinate analysis based on a modified valence force field using the ab initio structure parameters. With a set of 10 force constants (e.g. fd(BB)=1.92, fd(BF)=5.25 mdyn/Å) a good agreement between observed and

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41

Abramyan, Ara, Zhiwei Liu, and Vojislava Pophristic. "An ab-initio study of pyrrole and imidazole arylamides." Journal of the Serbian Chemical Society 78, no. 11 (2013): 1789–95. http://dx.doi.org/10.2298/jsc130929104a.

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Arylamide foldamers have been shown to have a number of biological and medicinal applications. For example, a class of pyrrole-imidazole polyamide foldamers is capable of binding specific DNA sequences and preventing development of various gene disorders, most importantly cancer. Molecular dynamics (MD) simulations can provide crucial details in understanding the atomic level events related to foldamer/DNA binding. An important first step in the accurate simulation of these foldamer/DNA systems is the reparametrization of force field parameters for torsion around the aryl-amide bonds. Here we

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42

Eggimann, Thomas, Nan Ibrahim, R. Anthony Shaw, and Hal Wieser. "The vibrational spectra (100–1500 cm−1) of a series of bicyclo[3.2.1]octanes assigned by means of scaled 3-21G ab initio harmonic force fields." Canadian Journal of Chemistry 71, no. 4 (1993): 578–609. http://dx.doi.org/10.1139/v93-080.

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The infrared absorption (vapor phase and solution) and Raman (liquid phase) spectra of bicyclo[3.2.1]octane, 8-oxabicyclo[3.2.1]octane, 6-oxabicyclo[3.2.1]octane, 6,8-dioxabicyclo[3.2.1]octane, and the 7,7-dideutero-substituted derivatives of the last two compounds are reported in the region 100–1500 cm−1 for the first time. The vibrational spectra are assigned almost completely with the guidance of ab initio 3-21G geometries and scaled force fields. A total of 14 force-field scale facors are transferred from smaller molecules, predicting the frequencies with an average error of 7.6 cm−1 (1.2%

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43

Li, Arvin Huang-Te, Shou-Cheng Huang, and Sheng D. Chao. "Molecular dynamics simulation of liquid carbon tetrachloride using ab initio force field." Journal of Chemical Physics 132, no. 2 (2010): 024506. http://dx.doi.org/10.1063/1.3293129.

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44

Dateo, Christopher E., and Timothy J. Lee. "An accurate ab initio quartic force field and vibrational frequencies for cyclopropenylidene." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53, no. 8 (1997): 1065–77. http://dx.doi.org/10.1016/s1386-1425(96)01871-9.

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45

Martin, JanM L. "A fully ab initio quartic force field of spectroscopic quality for SO3." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 55, no. 3 (1999): 709–18. http://dx.doi.org/10.1016/s1386-1425(98)00271-6.

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46

Hess, Anthony C., P. F. McMillan, and Michael O'Keeffe. "Ab initio force field of the S4 conformation of silicic acid (H4SiO4)." Journal of Physical Chemistry 91, no. 6 (1987): 1395–96. http://dx.doi.org/10.1021/j100290a023.

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47

Puzzarini, Cristina. "Ab initio anharmonic force field and equilibrium structure of the sulfonium ion." Journal of Molecular Spectroscopy 242, no. 1 (2007): 70–75. http://dx.doi.org/10.1016/j.jms.2007.02.011.

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48

Sato, S., K. Ikeda, and K. Kimura. "ZEKE photoelectron spectroscopy and ab initio force-field calculation of 1,2,4,5-tetrafluorobenzene." Journal of Electron Spectroscopy and Related Phenomena 88-91 (March 1998): 137–42. http://dx.doi.org/10.1016/s0368-2048(97)00256-9.

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49

Dehez, François, János G. Ángyán, Ignacio Soteras Gutiérrez, F. Javier Luque, Klaus Schulten, and Christophe Chipot. "Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field." Journal of Chemical Theory and Computation 3, no. 6 (2007): 1914–26. http://dx.doi.org/10.1021/ct700156a.

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50

Breidung, Jürgen, and Walter Thiel. "Anharmonic force field and spectroscopic constants of silene: an ab initio study." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 100, no. 1-4 (1998): 183–90. http://dx.doi.org/10.1007/s002140050378.

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