메뉴 건너뛰기




Volumn 10, Issue 9, 2014, Pages 3840-3856

Electrostatic forces: Formulas for the first derivatives of a polarizable, anisotropic electrostatic potential energy function based on machine learning

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84922311325     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500565g     Document Type: Article
Times cited : (28)

References (59)
  • 1
    • 84892157404 scopus 로고    scopus 로고
    • Classical Electrostatics for Biomolecular Simulations
    • Cisneros, G. A.; Karttunen, M.; Ren, P.; Sagui, C. Classical Electrostatics for Biomolecular Simulations Chem. Rev. 2014, 114, 779-814
    • (2014) Chem. Rev. , vol.114 , pp. 779-814
    • Cisneros, G.A.1    Karttunen, M.2    Ren, P.3    Sagui, C.4
  • 2
    • 84863775602 scopus 로고    scopus 로고
    • Refinement of protein structure homology models via long, all-atom molecular dynamics simulations
    • Raval, A.; Piana, S.; Eastwood, M. P.; Dror, R. O.; Shaw, D. E. Refinement of protein structure homology models via long, all-atom molecular dynamics simulations Proteins: Struct., Funct., Bioinf. 2012, 80, 2071-2079
    • (2012) Proteins: Struct., Funct., Bioinf. , vol.80 , pp. 2071-2079
    • Raval, A.1    Piana, S.2    Eastwood, M.P.3    Dror, R.O.4    Shaw, D.E.5
  • 4
    • 0035826588 scopus 로고    scopus 로고
    • Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond
    • Panhuis, M. I. H.; Popelier, P. L. A.; Munn, R. W.; Angyan, J. G. Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond J. Chem. Phys. 2001, 114, 7951-7961
    • (2001) J. Chem. Phys. , vol.114 , pp. 7951-7961
    • Panhuis, M.I.H.1    Popelier, P.L.A.2    Munn, R.W.3    Angyan, J.G.4
  • 5
    • 77952344347 scopus 로고    scopus 로고
    • A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability
    • Holt, A.; Boström, J.; Karlström, G.; Lindh, R. A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability J. Comput. Chem. 2010, 31, 1583-1591
    • (2010) J. Comput. Chem. , vol.31 , pp. 1583-1591
    • Holt, A.1    Boström, J.2    Karlström, G.3    Lindh, R.4
  • 6
    • 80052033156 scopus 로고    scopus 로고
    • Many-Body Exchange-Repulsion in Polarizable Molecular Mechanics. I. Orbital-Based Approximations and Applications to Hydrated Metal Cation Complexes
    • Chaudret, R.; Gresh, N.; Parisel, O.; Piquemal, J. P. Many-Body Exchange-Repulsion in Polarizable Molecular Mechanics. I. Orbital-Based Approximations and Applications to Hydrated Metal Cation Complexes J. Comput. Chem. 2011, 32, 2949-2957
    • (2011) J. Comput. Chem. , vol.32 , pp. 2949-2957
    • Chaudret, R.1    Gresh, N.2    Parisel, O.3    Piquemal, J.P.4
  • 7
    • 80053994130 scopus 로고    scopus 로고
    • Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
    • Ren, P. Y.; Wu, C. J.; Ponder, J. W. Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules J. Chem. Theory Comput. 2011, 7, 3143-3161
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3143-3161
    • Ren, P.Y.1    Wu, C.J.2    Ponder, J.W.3
  • 8
    • 0028695270 scopus 로고
    • Extended Electron Distributions Applied to the Molecular Mechanics of some Intermolecular Interactions
    • Vinter, J. G. Extended Electron Distributions Applied to the Molecular Mechanics of some Intermolecular Interactions J. Comput.-Aided Mol. Des. 1994, 8, 653-668
    • (1994) J. Comput.-Aided Mol. Des. , vol.8 , pp. 653-668
    • Vinter, J.G.1
  • 9
    • 78649830841 scopus 로고    scopus 로고
    • Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
    • Ghosh, D.; Kosenkov, D.; Vanovschi, V.; Williams, C. F.; Herbert, J. M.; Gordon, M. S.; Schmidt, M. S.; Slipchenko, L. V. Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers J. Phys. Chem. A 2010, 114, 12739-12754
    • (2010) J. Phys. Chem. A , vol.114 , pp. 12739-12754
    • Ghosh, D.1    Kosenkov, D.2    Vanovschi, V.3    Williams, C.F.4    Herbert, J.M.5    Gordon, M.S.6    Schmidt, M.S.7    Slipchenko, L.V.8
  • 10
    • 77954960270 scopus 로고    scopus 로고
    • Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
    • Price, S. L.; Leslie, M.; Welch, G. W. A.; Habgood, M.; Price, L. S.; Karamertzanis, P. G.; Day, G. M. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials Phys. Chem. Chem. Phys. 2010, 12, 8478-8490
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 8478-8490
    • Price, S.L.1    Leslie, M.2    Welch, G.W.A.3    Habgood, M.4    Price, L.S.5    Karamertzanis, P.G.6    Day, G.M.7
  • 11
    • 0031273937 scopus 로고    scopus 로고
    • Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials
    • Hodges, M. P.; Stone, A. J.; Xantheas, S. S. Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials J. Phys. Chem. A 1997, 101, 9163-9168
    • (1997) J. Phys. Chem. A , vol.101 , pp. 9163-9168
    • Hodges, M.P.1    Stone, A.J.2    Xantheas, S.S.3
  • 12
    • 75749150144 scopus 로고    scopus 로고
    • A second generation distributed point polarizable water model
    • Kumar, R.; Wang, F.-F.; Jenness, G.; Jordan, K. A. A second generation distributed point polarizable water model J. Chem. Phys. 2010, 132, 014309
    • (2010) J. Chem. Phys. , vol.132 , pp. 014309
    • Kumar, R.1    Wang, F.-F.2    Jenness, G.3    Jordan, K.A.4
  • 13
    • 84986533478 scopus 로고
    • Gaussian Multipoles in Practice: Electrostatic Energies for Intermolecular Potentials
    • Wheatley, R. J.; Mitchell, J. B. O. Gaussian Multipoles in Practice: Electrostatic Energies for Intermolecular Potentials J. Comput. Chem. 1994, 15, 1187-1198
    • (1994) J. Comput. Chem. , vol.15 , pp. 1187-1198
    • Wheatley, R.J.1    Mitchell, J.B.O.2
  • 14
    • 33748288285 scopus 로고    scopus 로고
    • On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model
    • Volkov, A.; King, H. F.; Coppens, P.; Farrugia, L. On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model Acta Crystallogr., Sect. A: Found. Crystallogr. 2006, 62, 400-408
    • (2006) Acta Crystallogr., Sect. A: Found. Crystallogr. , vol.62 , pp. 400-408
    • Volkov, A.1    King, H.F.2    Coppens, P.3    Farrugia, L.4
  • 15
    • 84955711910 scopus 로고    scopus 로고
    • A generic force field based on Quantum Chemical Topology
    • In Gatti, C. Macchi, P. Springer: Germany
    • Popelier, P. L. A. A generic force field based on Quantum Chemical Topology. In Modern Charge-Density Analysis; Gatti, C.; Macchi, P., Eds.; Springer: Germany, 2012; Vol. 14; pp 505-526.
    • (2012) Modern Charge-Density Analysis , vol.14 , pp. 505-526
    • Popelier, P.L.A.1
  • 16
    • 84872738551 scopus 로고    scopus 로고
    • Quantum Chemical Topology: Knowledgeable Atoms in Peptides
    • Popelier, P. L. A. Quantum Chemical Topology: Knowledgeable Atoms in Peptides AIP Conf. Proc. 2012, 1456, 261-268
    • (2012) AIP Conf. Proc. , vol.1456 , pp. 261-268
    • Popelier, P.L.A.1
  • 18
    • 33748784608 scopus 로고    scopus 로고
    • Quantum Chemical Topology: On Bonds and Potentials
    • In Wales, D. J. Springer: Heidelberg, Germany
    • Popelier, P. L. A. Quantum Chemical Topology: on Bonds and Potentials. In Structure and Bonding. Intermolecular Forces and Clusters; Wales, D. J., Ed.; Springer: Heidelberg, Germany, 2005; Vol. 115, pp 1-56.
    • (2005) Structure and Bonding. Intermolecular Forces and Clusters , vol.115 , pp. 1-56
    • Popelier, P.L.A.1
  • 19
    • 0001308955 scopus 로고
    • Conformational Dependence of Atomic Multipole Moments
    • Koch, U.; Popelier, P. L. A.; Stone, A. J. Conformational Dependence of Atomic Multipole Moments Chem. Phys. Lett. 1995, 238, 253-260
    • (1995) Chem. Phys. Lett. , vol.238 , pp. 253-260
    • Koch, U.1    Popelier, P.L.A.2    Stone, A.J.3
  • 20
    • 0000455229 scopus 로고
    • A statistical approach to some basic mine valuation problems on the Witwatersrand
    • Krige, D. G. A statistical approach to some basic mine valuation problems on the Witwatersrand J. Chem., Metall. Min. Soc. S. Afr. 1951, 52, 119-139
    • (1951) J. Chem., Metall. Min. Soc. S. Afr. , vol.52 , pp. 119-139
    • Krige, D.G.1
  • 22
    • 68949154402 scopus 로고    scopus 로고
    • Optimal Construction of a Fast and Accurate Polarisable Water Potential based on Multipole Moments trained by Machine Learning
    • Handley, C. M.; Hawe, G. I.; Kell, D. B.; Popelier, P. L. A. Optimal Construction of a Fast and Accurate Polarisable Water Potential based on Multipole Moments trained by Machine Learning Phys. Chem. Chem. Phys. 2009, 11, 6365-6376
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 6365-6376
    • Handley, C.M.1    Hawe, G.I.2    Kell, D.B.3    Popelier, P.L.A.4
  • 23
    • 80855127192 scopus 로고    scopus 로고
    • Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging
    • Mills, M. J. L.; Popelier, P. L. A. Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging Comput. Theor. Chem. 2011, 975, 42-51
    • (2011) Comput. Theor. Chem. , vol.975 , pp. 42-51
    • Mills, M.J.L.1    Popelier, P.L.A.2
  • 24
    • 84856859897 scopus 로고    scopus 로고
    • Polarisable multipolar electrostatics from the machine learning method Kriging: An application to alanine
    • Mills, M. J. L.; Popelier, P. L. A. Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine Theor. Chem. Acc. 2012, 131, 1137-1153
    • (2012) Theor. Chem. Acc. , vol.131 , pp. 1137-1153
    • Mills, M.J.L.1    Popelier, P.L.A.2
  • 25
    • 84879554295 scopus 로고    scopus 로고
    • Accuracy and Tractability of a Kriging Model of Intramolecular Polarizable Multipolar Electrostatics and Its Application to Histidine
    • Kandathil, S. M.; Fletcher, T. L.; Yuan, Y.; Knowles, J.; Popelier, P. L. A. Accuracy and Tractability of a Kriging Model of Intramolecular Polarizable Multipolar Electrostatics and Its Application to Histidine J. Comput. Chem. 2013, 34, 1850-1861
    • (2013) J. Comput. Chem. , vol.34 , pp. 1850-1861
    • Kandathil, S.M.1    Fletcher, T.L.2    Yuan, Y.3    Knowles, J.4    Popelier, P.L.A.5
  • 26
    • 84885130414 scopus 로고    scopus 로고
    • Unified approach to multipolar polarisation and charge transfer for ions: Microhydrated Na+
    • Mills, M. J. L.; Hawe, G. I.; Handley, C. M.; Popelier, P. L. A. Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+ Phys. Chem. Chem. Phys. 2013, 15, 18249-18261
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 18249-18261
    • Mills, M.J.L.1    Hawe, G.I.2    Handley, C.M.3    Popelier, P.L.A.4
  • 27
    • 84856512353 scopus 로고    scopus 로고
    • Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
    • Rupp, M.; Tkatchenko, A.; Mueller, K.-R.; von Lilienfeld, O. A. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning Phys. Rev. Lett. 2012, 108, 058301
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 058301
    • Rupp, M.1    Tkatchenko, A.2    Mueller, K.-R.3    Von Lilienfeld, O.A.4
  • 28
    • 77950441864 scopus 로고    scopus 로고
    • Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
    • Bartok, A.; Payne, M. C.; Kondor, R.; Csanyi, G. Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons Phys. Rev. Lett. 2010, 104, 136403
    • (2010) Phys. Rev. Lett. , vol.104 , pp. 136403
    • Bartok, A.1    Payne, M.C.2    Kondor, R.3    Csanyi, G.4
  • 30
    • 77949425807 scopus 로고    scopus 로고
    • Potential Energy Surfaces Fitted by Artificial Neural Networks
    • Handley, C. M.; Popelier, P. L. A. Potential Energy Surfaces Fitted by Artificial Neural Networks J. Phys. Chem. A 2010, 114, 3371-3383
    • (2010) J. Phys. Chem. A , vol.114 , pp. 3371-3383
    • Handley, C.M.1    Popelier, P.L.A.2
  • 31
    • 34047127421 scopus 로고    scopus 로고
    • Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
    • Behler, J.; Parrinello, M. Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Phys. Rev. Lett. 2007, 98, 146401
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 146401
    • Behler, J.1    Parrinello, M.2
  • 32
    • 84899441459 scopus 로고    scopus 로고
    • Representing potential energy surfaces by high-dimensional neural network potentials
    • Behler, J. Representing potential energy surfaces by high-dimensional neural network potentials J. Phys.: Condens. Matter 2014, 26, 183001
    • (2014) J. Phys.: Condens. Matter , vol.26 , pp. 183001
    • Behler, J.1
  • 33
    • 49749130262 scopus 로고    scopus 로고
    • Properties and 3D structure of liquid water: A perspective from a high-rank multipolar electrostatic potential
    • Liem, S. Y.; Popelier, P. L. A. Properties and 3D structure of liquid water: a perspective from a high-rank multipolar electrostatic potential J. Chem. Theory Comput. 2008, 4, 353-365
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 353-365
    • Liem, S.Y.1    Popelier, P.L.A.2
  • 34
    • 4544338888 scopus 로고    scopus 로고
    • Simulation of liquid water using a high rank quantum topological electrostatic potential
    • Liem, S. Y.; Popelier, P. L. A.; Leslie, M. Simulation of liquid water using a high rank quantum topological electrostatic potential Int. J. Quantum Chem. 2004, 99, 685-694
    • (2004) Int. J. Quantum Chem. , vol.99 , pp. 685-694
    • Liem, S.Y.1    Popelier, P.L.A.2    Leslie, M.3
  • 35
    • 77955869813 scopus 로고    scopus 로고
    • Properties of Liquid Water from a Systematic Refinement of a High-rank Multipolar Electrostatic Potential
    • Shaik, M. S.; Liem, S. Y.; Popelier, P. L. A. Properties of Liquid Water from a Systematic Refinement of a High-rank Multipolar Electrostatic Potential J. Chem. Phys. 2010, 132, 174504
    • (2010) J. Chem. Phys. , vol.132 , pp. 174504
    • Shaik, M.S.1    Liem, S.Y.2    Popelier, P.L.A.3
  • 36
    • 78649749305 scopus 로고    scopus 로고
    • Simulation of Liquid Imidazole Using a High-Rank Quantum Topological Electrostatic Potential
    • Shaik, M. S.; Liem, S. Y.; Yuan, Y.; Popelier, P. L. A. Simulation of Liquid Imidazole Using a High-Rank Quantum Topological Electrostatic Potential Phys. Chem. Chem. Phys. 2010, 12, 15040-15055
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 15040-15055
    • Shaik, M.S.1    Liem, S.Y.2    Yuan, Y.3    Popelier, P.L.A.4
  • 37
    • 0042882127 scopus 로고    scopus 로고
    • High Rank Quantum Topological Electrostatic Potential: Molecular Dynamics Simulation of Liquid HF
    • Liem, S.; Popelier, P. L. A. High Rank Quantum Topological Electrostatic Potential: Molecular Dynamics Simulation of Liquid HF J. Chem. Phys. 2003, 119, 4560-4566
    • (2003) J. Chem. Phys. , vol.119 , pp. 4560-4566
    • Liem, S.1    Popelier, P.L.A.2
  • 38
    • 80053422148 scopus 로고    scopus 로고
    • Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments
    • Liem, S. Y.; Shaik, M. S.; Popelier, P. L. A. Aqueous imidazole solutions: a structural perspective from simulations with high-rank electrostatic multipole moments J. Phys. Chem. B 2011, 115, 11389-11398
    • (2011) J. Phys. Chem. B , vol.115 , pp. 11389-11398
    • Liem, S.Y.1    Shaik, M.S.2    Popelier, P.L.A.3
  • 39
    • 84893641418 scopus 로고    scopus 로고
    • The hydration of serine: Multipole moments versus point charges
    • Liem, S. Y.; Popelier, P. L. A. The hydration of serine: multipole moments versus point charges Phys. Chem. Chem. Phys. 2014, 16, 4122-4134
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 4122-4134
    • Liem, S.Y.1    Popelier, P.L.A.2
  • 40
    • 0000523764 scopus 로고
    • Formulae for the first and second derivatives of anisotropic potentials with respect to geometrical parameters
    • Popelier, P. L. A.; Stone, A. J. Formulae for the first and second derivatives of anisotropic potentials with respect to geometrical parameters Mol. Phys. 1994, 82, 411-425
    • (1994) Mol. Phys. , vol.82 , pp. 411-425
    • Popelier, P.L.A.1    Stone, A.J.2
  • 41
    • 84904795781 scopus 로고    scopus 로고
    • An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
    • Simmonett, A. C.; Pickard, F. C.; S, H. F., III; Brooks, B. R. An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald J. Chem. Phys. 2014, 140, 184101
    • (2014) J. Chem. Phys. , vol.140 , pp. 184101
    • Simmonett, A.C.1    Pickard, F.C.2    Brooks, B.R.3
  • 42
    • 84902905145 scopus 로고    scopus 로고
    • Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: A theoretical study
    • Zielinski, F.; Popelier, P. L. A. Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study J. Mol. Graphics Modell. 2014, 20, 2256-2273
    • (2014) J. Mol. Graphics Modell. , vol.20 , pp. 2256-2273
    • Zielinski, F.1    Popelier, P.L.A.2
  • 44
    • 0035818123 scopus 로고    scopus 로고
    • Convergence of the Electrostatic Interaction Based on Topological Atoms
    • Popelier, P. L. A.; Joubert, L.; Kosov, D. S. Convergence of the Electrostatic Interaction Based on Topological Atoms J. Phys. Chem. A 2001, 105, 8254-8261
    • (2001) J. Phys. Chem. A , vol.105 , pp. 8254-8261
    • Popelier, P.L.A.1    Joubert, L.2    Kosov, D.S.3
  • 45
    • 84947640108 scopus 로고
    • Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry
    • Price, S. L.; Stone, A. J.; Alderton, M. Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry Mol. Phys. 1984, 52, 987-1001
    • (1984) Mol. Phys. , vol.52 , pp. 987-1001
    • Price, S.L.1    Stone, A.J.2    Alderton, M.3
  • 46
    • 0030603952 scopus 로고    scopus 로고
    • Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies
    • Haettig, C. Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies Chem. Phys. Lett. 1996, 260, 341-351
    • (1996) Chem. Phys. Lett. , vol.260 , pp. 341-351
    • Haettig, C.1
  • 47
    • 5644286011 scopus 로고
    • Topography of Potential-energy Surfaces for van der Waals Complexes
    • Popelier, P. L. A.; Stone, A. J.; Wales, D. J. Topography of Potential-energy Surfaces for van der Waals Complexes Faraday Discuss. 1994, 97, 243-264
    • (1994) Faraday Discuss. , vol.97 , pp. 243-264
    • Popelier, P.L.A.1    Stone, A.J.2    Wales, D.J.3
  • 49
    • 0034122243 scopus 로고    scopus 로고
    • Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors
    • Aicken, F. M.; Popelier, P. L. A. Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors Can. J. Chem. 2000, 78, 415-426
    • (2000) Can. J. Chem. , vol.78 , pp. 415-426
    • Aicken, F.M.1    Popelier, P.L.A.2
  • 50
    • 34547853487 scopus 로고    scopus 로고
    • A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions
    • Rafat, M.; Popelier, P. L. A. A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions J. Chem. Phys. 2006, 124, 144102-1-7
    • (2006) J. Chem. Phys. , vol.124 , pp. 1441021-1441027
    • Rafat, M.1    Popelier, P.L.A.2
  • 51
    • 33846640075 scopus 로고    scopus 로고
    • Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields
    • Rafat, M.; Popelier, P. L. A. Atom-atom partitioning of total (super)molecular energy: the hidden terms of classical force fields J. Comput. Chem. 2007, 28, 292-301
    • (2007) J. Comput. Chem. , vol.28 , pp. 292-301
    • Rafat, M.1    Popelier, P.L.A.2
  • 52
    • 0035870732 scopus 로고    scopus 로고
    • Atom-atom partitioning of intramolecular and intermolecular Coulomb energy
    • Popelier, P. L. A.; Kosov, D. S. Atom-atom partitioning of intramolecular and intermolecular Coulomb energy J. Chem. Phys. 2001, 114, 6539-6547
    • (2001) J. Chem. Phys. , vol.114 , pp. 6539-6547
    • Popelier, P.L.A.1    Kosov, D.S.2
  • 53
    • 84901563136 scopus 로고    scopus 로고
    • The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning
    • Fletcher, T. L.; Kandathil, S. M.; Popelier, P. L. A. The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning Theor. Chem. Acc. 2014, 133, 1499:1-10
    • (2014) Theor. Chem. Acc. , vol.133 , pp. 14991-15010
    • Fletcher, T.L.1    Kandathil, S.M.2    Popelier, P.L.A.3
  • 54
    • 0347291894 scopus 로고
    • Absolute Hardness-Companion Parameter to Absolute Electronegativity
    • Parr, R. G.; Pearson, R. G. Absolute Hardness-Companion Parameter to Absolute Electronegativity J. Am. Chem. Soc. 1983, 105, 7512-7516
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 7512-7516
    • Parr, R.G.1    Pearson, R.G.2
  • 55
    • 33646144750 scopus 로고    scopus 로고
    • Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules
    • Blanco, M. A.; Pendas, A. M.; Francisco, E. Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules J. Chem. Theory Comput. 2005, 1, 1096-1109
    • (2005) J. Chem. Theory Comput. , vol.1 , pp. 1096-1109
    • Blanco, M.A.1    Pendas, A.M.2    Francisco, E.3
  • 56
    • 33846083401 scopus 로고    scopus 로고
    • Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach
    • Pendas, A. M.; Francisco, E.; Blanco, M. A. Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach J. Phys. Chem. A 2006, 110, 12864-12869
    • (2006) J. Phys. Chem. A , vol.110 , pp. 12864-12869
    • Pendas, A.M.1    Francisco, E.2    Blanco, M.A.3
  • 57
    • 33750999581 scopus 로고    scopus 로고
    • The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture
    • Pendás, A. M.; Blanco, M. A.; Francisco, E. The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture J. Chem. Phys. 2006, 125, 184112-1-20
    • (2006) J. Chem. Phys. , vol.125 , pp. 1841121-18411220
    • Pendás, A.M.1    Blanco, M.A.2    Francisco, E.3
  • 58
    • 58149147156 scopus 로고    scopus 로고
    • Role of Short-Range Electrostatics in Torsional Potentials
    • Darley, M. G.; Popelier, P. L. A. Role of Short-Range Electrostatics in Torsional Potentials J. Phys. Chem. A 2008, 112, 12954-12965
    • (2008) J. Phys. Chem. A , vol.112 , pp. 12954-12965
    • Darley, M.G.1    Popelier, P.L.A.2
  • 59
    • 84884339763 scopus 로고    scopus 로고
    • Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence
    • In Matta, C. F. Boyd, R. J. Wiley-VCH: Weinheim, Germany
    • Rafat, M.; Popelier, P. L. A.: Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence. In Quantum Theory of Atoms in Molecules; Matta, C. F.; Boyd, R. J., Eds.; Wiley-VCH: Weinheim, Germany, 2007; Vol. 5, pp 121-140.
    • (2007) Quantum Theory of Atoms in Molecules , vol.5 , pp. 121-140
    • Rafat, M.1    Popelier, P.L.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.