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Showing 1 to 12 of 62 entries
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iCI: Iterative CI toward full CI.

Journal of chemical theory and computation

Liu W, Hoffmann MR.
PMID: 26765279
J Chem Theory Comput. 2016 Mar 08;12(3):1169-78. doi: 10.1021/acs.jctc.5b01099. Epub 2016 Jan 26.

It is shown both theoretically and numerically that the minimal multireference configuration interaction (CI) approach [Liu, W.; Hoffmann, M. R. Theor. Chem. Acc. 2014, 133, 1481] converges quickly and monotonically from above to full CI by updating the primary,...

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Liu W, Hoffmann MR. iCI: Iterative CI toward full CI. J Chem Theory Comput. 2016;12(3):1169-78doi: 10.1021/acs.jctc.5b01099.
Liu, W., & Hoffmann, M. R. (2016). iCI: Iterative CI toward full CI. Journal of chemical theory and computation, 12(3), 1169-78. https://doi.org/10.1021/acs.jctc.5b01099
Liu, Wenjian, and Hoffmann, Mark R. "iCI: Iterative CI toward full CI." Journal of chemical theory and computation vol. 12,3 (2016): 1169-78. doi: https://doi.org/10.1021/acs.jctc.5b01099
Liu W, Hoffmann MR. iCI: Iterative CI toward full CI. J Chem Theory Comput. 2016 Mar 08;12(3):1169-78. doi: 10.1021/acs.jctc.5b01099. Epub 2016 Jan 26. PMID: 26765279.
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Electron number probability distributions for correlated wave functions.

The Journal of chemical physics

Francisco E, Martín Pendás A, Blanco MA.
PMID: 17362099
J Chem Phys. 2007 Mar 07;126(9):094102. doi: 10.1063/1.2709883.

Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cances et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article,...

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Francisco E, Martín Pendás A, Blanco MA. Electron number probability distributions for correlated wave functions. J Chem Phys. 2007;126(9):094102doi: 10.1063/1.2709883.
Francisco, E., Martín Pendás, A., & Blanco, M. A. (2007). Electron number probability distributions for correlated wave functions. The Journal of chemical physics, 126(9), 094102. https://doi.org/10.1063/1.2709883
Francisco, E, et al. "Electron number probability distributions for correlated wave functions." The Journal of chemical physics vol. 126,9 (2007): 094102. doi: https://doi.org/10.1063/1.2709883
Francisco E, Martín Pendás A, Blanco MA. Electron number probability distributions for correlated wave functions. J Chem Phys. 2007 Mar 07;126(9):094102. doi: 10.1063/1.2709883. PMID: 17362099.
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Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2.

The Journal of chemical physics

Poveda LA, Biczysko M, Varandas AJ.
PMID: 19655869
J Chem Phys. 2009 Jul 28;131(4):044309. doi: 10.1063/1.3176512.

A global single-sheeted double many-body expansion potential energy surface is reported for the ground electronic state of N(2)H(2). Starting from an approximate cluster expansion of the molecular potential that utilizes previously reported functions of the same family for the...

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Poveda LA, Biczysko M, Varandas AJ. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2. J Chem Phys. 2009;131(4):044309doi: 10.1063/1.3176512.
Poveda, L. A., Biczysko, M., & Varandas, A. J. (2009). Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2. The Journal of chemical physics, 131(4), 044309. https://doi.org/10.1063/1.3176512
Poveda, L A, et al. "Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2." The Journal of chemical physics vol. 131,4 (2009): 044309. doi: https://doi.org/10.1063/1.3176512
Poveda LA, Biczysko M, Varandas AJ. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2. J Chem Phys. 2009 Jul 28;131(4):044309. doi: 10.1063/1.3176512. PMID: 19655869.
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First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution.

Theoretical chemistry accounts

Zheng F, Dwoskin LP, Crooks PA, Zhan CG.
PMID: 20161506
Theor Chem Acc. 2009 Oct 01;124(3):269-278. doi: 10.1007/s00214-009-0607-z.

Indolizidine (-)-235B' is a particularly interesting natural product, as it is the currently known, most potent and subtype-selective open-channel blocker of the alpha4beta2 nicotinic acetylcholine receptor (nAChR). In the current study, extensive first-principles electronic structure calculations have been carried...

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Zheng F, Dwoskin LP, Crooks PA, et al. First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution. Theor Chem Acc. 2009;124(3):269-278doi: 10.1007/s00214-009-0607-z.
Zheng, F., Dwoskin, L. P., Crooks, P. A., & Zhan, C. G. (2009). First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution. Theoretical chemistry accounts, 124(3), 269-278. https://doi.org/10.1007/s00214-009-0607-z
Zheng, Fang, et al. "First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution." Theoretical chemistry accounts vol. 124,3 (2009): 269-278. doi: https://doi.org/10.1007/s00214-009-0607-z
Zheng F, Dwoskin LP, Crooks PA, Zhan CG. First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution. Theor Chem Acc. 2009 Oct 01;124(3):269-278. doi: 10.1007/s00214-009-0607-z. PMID: 20161506; PMCID: PMC2796847.
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Trends in template/fragment-free protein structure prediction.

Theoretical chemistry accounts

Zhou Y, Duan Y, Yang Y, Faraggi E, Lei H.
PMID: 21423322
Theor Chem Acc. 2011 Jan;128(1):3-16. doi: 10.1007/s00214-010-0799-2. Epub 2010 Sep 01.

Predicting the structure of a protein from its amino acid sequence is a long-standing unsolved problem in computational biology. Its solution would be of both fundamental and practical importance as the gap between the number of known sequences and...

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Zhou Y, Duan Y, Yang Y, et al. Trends in template/fragment-free protein structure prediction. Theor Chem Acc. 2010;128(1):3-16doi: 10.1007/s00214-010-0799-2.
Zhou, Y., Duan, Y., Yang, Y., Faraggi, E., & Lei, H. (2011). Trends in template/fragment-free protein structure prediction. Theoretical chemistry accounts, 128(1), 3-16. https://doi.org/10.1007/s00214-010-0799-2
Zhou, Yaoqi, et al. "Trends in template/fragment-free protein structure prediction." Theoretical chemistry accounts vol. 128,1 (2011): 3-16. doi: https://doi.org/10.1007/s00214-010-0799-2
Zhou Y, Duan Y, Yang Y, Faraggi E, Lei H. Trends in template/fragment-free protein structure prediction. Theor Chem Acc. 2011 Jan;128(1):3-16. doi: 10.1007/s00214-010-0799-2. Epub 2010 Sep 01. PMID: 21423322; PMCID: PMC3030773.
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Importance of the quality of metal and ligand basis sets in transition metal species.

The Journal of chemical physics

Gavin Williams T, Wilson AK.
PMID: 18698889
J Chem Phys. 2008 Aug 07;129(5):054108. doi: 10.1063/1.2951990.

Recent development of pseudopotential-based correlation consistent basis sets (cc-pVnZ-PP) by Peterson and Puzzarini [Theor. Chem. Acc. 114, 283 (2005)] has enabled the relative importance of metal versus ligand basis set size to be examined systematically. The impact of basis...

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Gavin Williams T, Wilson AK. Importance of the quality of metal and ligand basis sets in transition metal species. J Chem Phys. 2008;129(5):054108doi: 10.1063/1.2951990.
Gavin Williams, T., & Wilson, A. K. (2008). Importance of the quality of metal and ligand basis sets in transition metal species. The Journal of chemical physics, 129(5), 054108. https://doi.org/10.1063/1.2951990
Gavin Williams, T, and Wilson, Angela K. "Importance of the quality of metal and ligand basis sets in transition metal species." The Journal of chemical physics vol. 129,5 (2008): 054108. doi: https://doi.org/10.1063/1.2951990
Gavin Williams T, Wilson AK. Importance of the quality of metal and ligand basis sets in transition metal species. J Chem Phys. 2008 Aug 07;129(5):054108. doi: 10.1063/1.2951990. PMID: 18698889.
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Computational approaches to shed light on molecular mechanisms in biological processes.

Theoretical chemistry accounts

Moro G, Bonati L, Bruschi M, Cosentino U, De Gioia L, Fantucci PC, Pandini A, Papaleo E, Pitea D, Saracino GA, Zampella G.
PMID: 21415934
Theor Chem Acc. 2007 May 01;117(5):723-741. doi: 10.1007/s00214-006-0203-4.

Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological processes at the molecular level. The paper reports the methodologies...

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Moro G, Bonati L, Bruschi M, et al. Computational approaches to shed light on molecular mechanisms in biological processes. Theor Chem Acc. 2007;117(5):723-741doi: 10.1007/s00214-006-0203-4.
Moro, G., Bonati, L., Bruschi, M., Cosentino, U., De Gioia, L., Fantucci, P. C., Pandini, A., Papaleo, E., Pitea, D., Saracino, G. A., & Zampella, G. (2007). Computational approaches to shed light on molecular mechanisms in biological processes. Theoretical chemistry accounts, 117(5), 723-741. https://doi.org/10.1007/s00214-006-0203-4
Moro, Giorgio, et al. "Computational approaches to shed light on molecular mechanisms in biological processes." Theoretical chemistry accounts vol. 117,5 (2007): 723-741. doi: https://doi.org/10.1007/s00214-006-0203-4
Moro G, Bonati L, Bruschi M, Cosentino U, De Gioia L, Fantucci PC, Pandini A, Papaleo E, Pitea D, Saracino GA, Zampella G. Computational approaches to shed light on molecular mechanisms in biological processes. Theor Chem Acc. 2007 May 01;117(5):723-741. doi: 10.1007/s00214-006-0203-4. PMID: 21415934; PMCID: PMC3057205.
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Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory.

The Journal of chemical physics

Bozkaya U.
PMID: 25273413
J Chem Phys. 2014 Sep 28;141(12):124108. doi: 10.1063/1.4896235.

General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller-Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation...

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Bozkaya U. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory. J Chem Phys. 2014;141(12):124108doi: 10.1063/1.4896235.
Bozkaya, U. (2014). Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory. The Journal of chemical physics, 141(12), 124108. https://doi.org/10.1063/1.4896235
Bozkaya, Uğur. "Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory." The Journal of chemical physics vol. 141,12 (2014): 124108. doi: https://doi.org/10.1063/1.4896235
Bozkaya U. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory. J Chem Phys. 2014 Sep 28;141(12):124108. doi: 10.1063/1.4896235. PMID: 25273413.
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iVI: An iterative vector interaction method for large eigenvalue problems.

Journal of computational chemistry

Huang C, Liu W, Xiao Y, Hoffmann MR.
PMID: 28795769
J Comput Chem. 2017 Nov 05;38(29):2481-2499. doi: 10.1002/jcc.24907. Epub 2017 Aug 10.

Based on the generic "static-dynamic-static" framework for strongly coupled basis vectors (Liu and Hoffman, Theor. Chem. Acc. 2014, 133, 1481), an iterative Vector Interaction (iVI) method is proposed for computing multiple exterior or interior eigenpairs of large symmetric/Hermitian matrices....

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Huang C, Liu W, Xiao Y, et al. iVI: An iterative vector interaction method for large eigenvalue problems. J Comput Chem. 2017;38(29):2481-2499doi: 10.1002/jcc.24907.
Huang, C., Liu, W., Xiao, Y., & Hoffmann, M. R. (2017). iVI: An iterative vector interaction method for large eigenvalue problems. Journal of computational chemistry, 38(29), 2481-2499. https://doi.org/10.1002/jcc.24907
Huang, Chao, et al. "iVI: An iterative vector interaction method for large eigenvalue problems." Journal of computational chemistry vol. 38,29 (2017): 2481-2499. doi: https://doi.org/10.1002/jcc.24907
Huang C, Liu W, Xiao Y, Hoffmann MR. iVI: An iterative vector interaction method for large eigenvalue problems. J Comput Chem. 2017 Nov 05;38(29):2481-2499. doi: 10.1002/jcc.24907. Epub 2017 Aug 10. PMID: 28795769.
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Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine.

Theoretical chemistry accounts

Yao Y, Liu J, Zheng F, Zhan CG.
PMID: 28250715
Theor Chem Acc. 2016 Jan;135(1). doi: 10.1007/s00214-015-1788-2. Epub 2015 Dec 28.

A recently designed and discovered cocaine hydrolase (CocH), engineered from human butyrylcholinesterase (BChE), has been proven promising as a novel enzyme therapy for treatment of cocaine overdose and addiction because it is highly efficient in catalyzing hydrolysis of naturally...

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Yao Y, Liu J, Zheng F, et al. Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine. Theor Chem Acc. 2015;135(1)doi: 10.1007/s00214-015-1788-2.
Yao, Y., Liu, J., Zheng, F., & Zhan, C. G. (2016). Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine. Theoretical chemistry accounts, 135(1), . https://doi.org/10.1007/s00214-015-1788-2
Yao, Yuan, et al. "Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine." Theoretical chemistry accounts vol. 135,1 (2016). doi: https://doi.org/10.1007/s00214-015-1788-2
Yao Y, Liu J, Zheng F, Zhan CG. Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine. Theor Chem Acc. 2016 Jan;135(1). doi: 10.1007/s00214-015-1788-2. Epub 2015 Dec 28. PMID: 28250715; PMCID: PMC5328586.
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A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl.

Theoretical chemistry accounts

Popelier PLA, Maxwell PI, Thacker JCR, Alkorta I.
PMID: 30872951
Theor Chem Acc. 2019;138(1):12. doi: 10.1007/s00214-018-2383-0. Epub 2018 Dec 10.

Biphenyl is a prototype molecule, the study of which is important for a proper understanding of stereo-electronic effects. In the gas phase it has an equilibrium central torsion angle of ~ 45° and shows both a planar (0°) and...

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Popelier PLA, Maxwell PI, Thacker JCR, et al. A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl. Theor Chem Acc. 2018;138(1):12doi: 10.1007/s00214-018-2383-0.
Popelier, P. L. A., Maxwell, P. I., Thacker, J. C. R., & Alkorta, I. (2019). A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl. Theoretical chemistry accounts, 138(1), 12. https://doi.org/10.1007/s00214-018-2383-0
Popelier, Paul L A, et al. "A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl." Theoretical chemistry accounts vol. 138,1 (2019): 12. doi: https://doi.org/10.1007/s00214-018-2383-0
Popelier PLA, Maxwell PI, Thacker JCR, Alkorta I. A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl. Theor Chem Acc. 2019;138(1):12. doi: 10.1007/s00214-018-2383-0. Epub 2018 Dec 10. PMID: 30872951; PMCID: PMC6383956.
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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes.

Theoretical chemistry accounts

Kooi DP, Gori-Giorgi P.
PMID: 30464722
Theor Chem Acc. 2018;137(12):166. doi: 10.1007/s00214-018-2354-5. Epub 2018 Nov 03.

Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased toward the weakly correlated regime. These interpolations can be performed at the global (integrated over...

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Kooi DP, Gori-Giorgi P. Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes. Theor Chem Acc. 2018;137(12):166doi: 10.1007/s00214-018-2354-5.
Kooi, D. P., & Gori-Giorgi, P. (2018). Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes. Theoretical chemistry accounts, 137(12), 166. https://doi.org/10.1007/s00214-018-2354-5
Kooi, Derk P, and Gori-Giorgi, Paola. "Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes." Theoretical chemistry accounts vol. 137,12 (2018): 166. doi: https://doi.org/10.1007/s00214-018-2354-5
Kooi DP, Gori-Giorgi P. Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes. Theor Chem Acc. 2018;137(12):166. doi: 10.1007/s00214-018-2354-5. Epub 2018 Nov 03. PMID: 30464722; PMCID: PMC6223841.
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Showing 1 to 12 of 62 entries