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Zero-Cost Estimation of Zero-Point Energies.

The journal of physical chemistry. A

Császár AG, Furtenbacher T.
PMID: 26398318
J Phys Chem A. 2015 Oct 08;119(40):10229-40. doi: 10.1021/acs.jpca.5b07156. Epub 2015 Sep 23.

An additive, linear, atom-type-based (ATB) scheme is developed allowing no-cost estimation of zero-point vibrational energies (ZPVE) of neutral, closed-shell molecules in their ground electronic states. The atom types employed correspond to those defined within the MM2 molecular mechanics force...

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Császár AG, Furtenbacher T. Zero-Cost Estimation of Zero-Point Energies. J Phys Chem A. 2015;119(40):10229-40doi: 10.1021/acs.jpca.5b07156.
Császár, A. G., & Furtenbacher, T. (2015). Zero-Cost Estimation of Zero-Point Energies. The journal of physical chemistry. A, 119(40), 10229-40. https://doi.org/10.1021/acs.jpca.5b07156
Császár, Attila G, and Furtenbacher, Tibor. "Zero-Cost Estimation of Zero-Point Energies." The journal of physical chemistry. A vol. 119,40 (2015): 10229-40. doi: https://doi.org/10.1021/acs.jpca.5b07156
Császár AG, Furtenbacher T. Zero-Cost Estimation of Zero-Point Energies. J Phys Chem A. 2015 Oct 08;119(40):10229-40. doi: 10.1021/acs.jpca.5b07156. Epub 2015 Sep 23. PMID: 26398318.
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Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes.

Physical chemistry chemical physics : PCCP

Sarka J, Lauvergnat D, Brites V, Császár AG, Léonard C.
PMID: 27306786
Phys Chem Chem Phys. 2016 Jun 29;18(26):17678-90. doi: 10.1039/c6cp02874h.

The variational nuclear-motion codes ElVibRot and GENIUSH have been used to compute rotational-vibrational states of the F(-)(H2O) anion and its deuterated isotopologue, F(-)(D2O), employing a full-dimensional, semiglobal potential energy surface (PES) called SLBCL, developed as part of this study...

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Sarka J, Lauvergnat D, Brites V, et al. Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes. Phys Chem Chem Phys. 2016;18(26):17678-90doi: 10.1039/c6cp02874h.
Sarka, J., Lauvergnat, D., Brites, V., Császár, A. G., & Léonard, C. (2016). Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes. Physical chemistry chemical physics : PCCP, 18(26), 17678-90. https://doi.org/10.1039/c6cp02874h
Sarka, János, et al. "Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes." Physical chemistry chemical physics : PCCP vol. 18,26 (2016): 17678-90. doi: https://doi.org/10.1039/c6cp02874h
Sarka J, Lauvergnat D, Brites V, Császár AG, Léonard C. Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes. Phys Chem Chem Phys. 2016 Jun 29;18(26):17678-90. doi: 10.1039/c6cp02874h. PMID: 27306786.
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Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers.

Journal of chemical theory and computation

Barna D, Nagy B, Csontos J, Császár AG, Tasi G.
PMID: 26596598
J Chem Theory Comput. 2012 Feb 14;8(2):479-86. doi: 10.1021/ct2007956. Epub 2012 Jan 20.

Due to its crucial importance, numerous studies have been conducted to determine the enthalpy difference between the conformers of butane. However, it is shown here that the most reliable experimental values are biased due to the statistical model utilized...

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Barna D, Nagy B, Csontos J, et al. Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers. J Chem Theory Comput. 2012;8(2):479-86doi: 10.1021/ct2007956.
Barna, D., Nagy, B., Csontos, J., Császár, A. G., & Tasi, G. (2012). Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers. Journal of chemical theory and computation, 8(2), 479-86. https://doi.org/10.1021/ct2007956
Barna, Dóra, et al. "Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers." Journal of chemical theory and computation vol. 8,2 (2012): 479-86. doi: https://doi.org/10.1021/ct2007956
Barna D, Nagy B, Csontos J, Császár AG, Tasi G. Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers. J Chem Theory Comput. 2012 Feb 14;8(2):479-86. doi: 10.1021/ct2007956. Epub 2012 Jan 20. PMID: 26596598.
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Grid-based empirical improvement of molecular potential energy surfaces.

The journal of physical chemistry. A

Szidarovszky T, Császár AG.
PMID: 25079215
J Phys Chem A. 2014 Aug 14;118(32):6256-65. doi: 10.1021/jp504348f. Epub 2014 Jul 31.

A grid-based method designed to refine adiabatic potential energy surfaces (PES) of molecules via minimizing a suitable objective function is described. The objective function contains deviations from the reference (experimental) (ro)vibrational energy levels and is based on PES correction...

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Szidarovszky T, Császár AG. Grid-based empirical improvement of molecular potential energy surfaces. J Phys Chem A. 2014;118(32):6256-65doi: 10.1021/jp504348f.
Szidarovszky, T., & Császár, A. G. (2014). Grid-based empirical improvement of molecular potential energy surfaces. The journal of physical chemistry. A, 118(32), 6256-65. https://doi.org/10.1021/jp504348f
Szidarovszky, Tamás, and Császár, Attila G. "Grid-based empirical improvement of molecular potential energy surfaces." The journal of physical chemistry. A vol. 118,32 (2014): 6256-65. doi: https://doi.org/10.1021/jp504348f
Szidarovszky T, Császár AG. Grid-based empirical improvement of molecular potential energy surfaces. J Phys Chem A. 2014 Aug 14;118(32):6256-65. doi: 10.1021/jp504348f. Epub 2014 Jul 31. PMID: 25079215.
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Domino Tunneling.

Journal of the American Chemical Society

Schreiner PR, Wagner JP, Reisenauer HP, Gerbig D, Ley D, Sarka J, Császár AG, Vaughn A, Allen WD.
PMID: 26027801
J Am Chem Soc. 2015 Jun 24;137(24):7828-34. doi: 10.1021/jacs.5b03322. Epub 2015 Jun 15.

Matrix-isolation experiments near 3 K and state-of-the-art quantum chemical computations demonstrate that oxalic acid [1, (COOH)2] exhibits a sequential quantum mechanical tunneling phenomenon not previously observed. Intensities of numerous infrared (IR) bands were used to monitor the temporal evolution...

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Schreiner PR, Wagner JP, Reisenauer HP, et al. Domino Tunneling. J Am Chem Soc. 2015;137(24):7828-34doi: 10.1021/jacs.5b03322.
Schreiner, P. R., Wagner, J. P., Reisenauer, H. P., Gerbig, D., Ley, D., Sarka, J., Császár, A. G., Vaughn, A., & Allen, W. D. (2015). Domino Tunneling. Journal of the American Chemical Society, 137(24), 7828-34. https://doi.org/10.1021/jacs.5b03322
Schreiner, Peter R, et al. "Domino Tunneling." Journal of the American Chemical Society vol. 137,24 (2015): 7828-34. doi: https://doi.org/10.1021/jacs.5b03322
Schreiner PR, Wagner JP, Reisenauer HP, Gerbig D, Ley D, Sarka J, Császár AG, Vaughn A, Allen WD. Domino Tunneling. J Am Chem Soc. 2015 Jun 24;137(24):7828-34. doi: 10.1021/jacs.5b03322. Epub 2015 Jun 15. PMID: 26027801.
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High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.

The Journal of chemical physics

Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF.
PMID: 16942274
J Chem Phys. 2006 Aug 14;125(6):64108. doi: 10.1063/1.2206789.

The recently developed high-accuracy extrapolated ab initio thermochemistry method for theoretical thermochemistry, which is intimately related to other high-precision protocols such as the Weizmann-3 and focal-point approaches, is revisited. Some minor improvements in theoretical rigor are introduced which do...

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Bomble YJ, Vázquez J, Kállay M, et al. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. J Chem Phys. 2006;125(6):64108doi: 10.1063/1.2206789.
Bomble, Y. J., Vázquez, J., Kállay, M., Michauk, C., Szalay, P. G., Császár, A. G., Gauss, J., & Stanton, J. F. (2006). High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. The Journal of chemical physics, 125(6), 64108. https://doi.org/10.1063/1.2206789
Bomble, Yannick J, et al. "High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification." The Journal of chemical physics vol. 125,6 (2006): 64108. doi: https://doi.org/10.1063/1.2206789
Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. J Chem Phys. 2006 Aug 14;125(6):64108. doi: 10.1063/1.2206789. PMID: 16942274.
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Adiabatic approximations to internal rotation.

The Journal of chemical physics

Allen WD, Bodi A, Szalay V, Császár AG.
PMID: 16784277
J Chem Phys. 2006 Jun 14;124(22):224310. doi: 10.1063/1.2207614.

A number of subtle and confusing issues are addressed concerning large amplitude motion (LAM) coordinates (chi) for internal molecular motions, using the methyl rotation in acetaldehyde (CH(3)CHO) as a model problem. If the LAM coordinate is chosen to be...

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Allen WD, Bodi A, Szalay V, et al. Adiabatic approximations to internal rotation. J Chem Phys. 2006;124(22):224310doi: 10.1063/1.2207614.
Allen, W. D., Bodi, A., Szalay, V., & Császár, A. G. (2006). Adiabatic approximations to internal rotation. The Journal of chemical physics, 124(22), 224310. https://doi.org/10.1063/1.2207614
Allen, Wesley D, et al. "Adiabatic approximations to internal rotation." The Journal of chemical physics vol. 124,22 (2006): 224310. doi: https://doi.org/10.1063/1.2207614
Allen WD, Bodi A, Szalay V, Császár AG. Adiabatic approximations to internal rotation. J Chem Phys. 2006 Jun 14;124(22):224310. doi: 10.1063/1.2207614. PMID: 16784277.
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HEAT: High accuracy extrapolated ab initio thermochemistry.

The Journal of chemical physics

Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF.
PMID: 15634125
J Chem Phys. 2004 Dec 15;121(23):11599-613. doi: 10.1063/1.1811608.

A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation of atoms and small molecules is described. This approach is entirely independent of experimental data and contains no empirical scaling factors, and includes a treatment of...

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Tajti A, Szalay PG, Császár AG, et al. HEAT: High accuracy extrapolated ab initio thermochemistry. J Chem Phys. 2004;121(23):11599-613doi: 10.1063/1.1811608.
Tajti, A., Szalay, P. G., Császár, A. G., Kállay, M., Gauss, J., Valeev, E. F., Flowers, B. A., Vázquez, J., & Stanton, J. F. (2004). HEAT: High accuracy extrapolated ab initio thermochemistry. The Journal of chemical physics, 121(23), 11599-613. https://doi.org/10.1063/1.1811608
Tajti, Attila, et al. "HEAT: High accuracy extrapolated ab initio thermochemistry." The Journal of chemical physics vol. 121,23 (2004): 11599-613. doi: https://doi.org/10.1063/1.1811608
Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF. HEAT: High accuracy extrapolated ab initio thermochemistry. J Chem Phys. 2004 Dec 15;121(23):11599-613. doi: 10.1063/1.1811608. PMID: 15634125.
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Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule.

The journal of physical chemistry. A

Czakó G, Mátyus E, Császár AG.
PMID: 19694446
J Phys Chem A. 2009 Oct 29;113(43):11665-78. doi: 10.1021/jp902690k.

Extending our previous study on the equilibrium structures of the major isotopologues of the water molecule (Csaszar et al. J. Chem. Phys. 2005, 122, 214305), temperature-dependent averaged structural parameters (for example, r(g)- and r(a)-type distances, their related root-mean-square amplitudes,...

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Czakó G, Mátyus E, Császár AG. Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule. J Phys Chem A. 2009;113(43):11665-78doi: 10.1021/jp902690k.
Czakó, G., Mátyus, E., & Császár, A. G. (2009). Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule. The journal of physical chemistry. A, 113(43), 11665-78. https://doi.org/10.1021/jp902690k
Czakó, Gábor, et al. "Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule." The journal of physical chemistry. A vol. 113,43 (2009): 11665-78. doi: https://doi.org/10.1021/jp902690k
Czakó G, Mátyus E, Császár AG. Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule. J Phys Chem A. 2009 Oct 29;113(43):11665-78. doi: 10.1021/jp902690k. PMID: 19694446.
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Rotating full- and reduced-dimensional quantum chemical models of molecules.

The Journal of chemical physics

Fábri C, Mátyus E, Császár AG.
PMID: 21341826
J Chem Phys. 2011 Feb 21;134(7):074105. doi: 10.1063/1.3533950.

A flexible protocol, applicable to semirigid as well as floppy polyatomic systems, is developed for the variational solution of the rotational-vibrational Schrödinger equation. The kinetic energy operator is expressed in terms of curvilinear coordinates, describing the internal motion, and...

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Fábri C, Mátyus E, Császár AG. Rotating full- and reduced-dimensional quantum chemical models of molecules. J Chem Phys. 2011;134(7):074105doi: 10.1063/1.3533950.
Fábri, C., Mátyus, E., & Császár, A. G. (2011). Rotating full- and reduced-dimensional quantum chemical models of molecules. The Journal of chemical physics, 134(7), 074105. https://doi.org/10.1063/1.3533950
Fábri, Csaba, et al. "Rotating full- and reduced-dimensional quantum chemical models of molecules." The Journal of chemical physics vol. 134,7 (2011): 074105. doi: https://doi.org/10.1063/1.3533950
Fábri C, Mátyus E, Császár AG. Rotating full- and reduced-dimensional quantum chemical models of molecules. J Chem Phys. 2011 Feb 21;134(7):074105. doi: 10.1063/1.3533950. PMID: 21341826.
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Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene.

The journal of physical chemistry. A

Rudolph HD, Demaison J, Császár AG.
PMID: 24160689
J Phys Chem A. 2013 Dec 05;117(48):12969-82. doi: 10.1021/jp408208s. Epub 2013 Nov 21.

Accurate equilibrium, re, structures of the monosubstituted benzene molecules benzonitrile, C6H5CN, and phenylacetylene, C6H5CCH, have been determined using two different, to some extent complementary techniques. The semiexperimental, r(e)(SE), structural parameters are the result of a least-squares fit to equilibrium...

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Rudolph HD, Demaison J, Császár AG. Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene. J Phys Chem A. 2013;117(48):12969-82doi: 10.1021/jp408208s.
Rudolph, H. D., Demaison, J., & Császár, A. G. (2013). Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene. The journal of physical chemistry. A, 117(48), 12969-82. https://doi.org/10.1021/jp408208s
Rudolph, Heinz Dieter, et al. "Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene." The journal of physical chemistry. A vol. 117,48 (2013): 12969-82. doi: https://doi.org/10.1021/jp408208s
Rudolph HD, Demaison J, Császár AG. Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene. J Phys Chem A. 2013 Dec 05;117(48):12969-82. doi: 10.1021/jp408208s. Epub 2013 Nov 21. PMID: 24160689.
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Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules.

The journal of physical chemistry. A

Szabó I, Fábri C, Czakó G, Mátyus E, Császár AG.
PMID: 22471770
J Phys Chem A. 2012 May 03;116(17):4356-62. doi: 10.1021/jp211802y. Epub 2012 Apr 25.

Measurements result in effective, usually temperature-dependent structural parameters of molecules, and never directly in equilibrium structures, which are theoretical constructs. A recent high-accuracy semiglobal potential energy surface of the electronic ground state of the ammonia molecule, called NH3-Y2010 (J....

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Szabó I, Fábri C, Czakó G, et al. Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules. J Phys Chem A. 2012;116(17):4356-62doi: 10.1021/jp211802y.
Szabó, I., Fábri, C., Czakó, G., Mátyus, E., & Császár, A. G. (2012). Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules. The journal of physical chemistry. A, 116(17), 4356-62. https://doi.org/10.1021/jp211802y
Szabó, István, et al. "Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules." The journal of physical chemistry. A vol. 116,17 (2012): 4356-62. doi: https://doi.org/10.1021/jp211802y
Szabó I, Fábri C, Czakó G, Mátyus E, Császár AG. Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules. J Phys Chem A. 2012 May 03;116(17):4356-62. doi: 10.1021/jp211802y. Epub 2012 Apr 25. PMID: 22471770.
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Showing 1 to 12 of 94 entries