An automated framework for NMR chemical shift calculations of small organic molecules
Abstract
When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for chemical shift spectra. However, authentic standards are typically depended upon to build libraries experimentally. Considering complex biological samples, such as blood and soil, the entirety of NMR spectra required for all possible compounds would be infeasible to ascertain due to limitations of available standards and experimental processing time. As an alternative, we introduce the in silico Chemical Library Engine (ISiCLE) NMR chemical shift module to accurately and automatically calculate NMR chemical shifts of small organic molecules through use of quantum chemical calculations. ISiCLE performs density functional theory (DFT)-based calculations for predicting chemical properties - specifically NMR chemical shifts in this manuscript - via the open source, high-performance omputational chemistry software, NWChem. ISiCLE calculates the NMR chemical shifts of sets of molecules using any available combination of DFT method, solvent, and NMR-active nuclei, using both user-selected reference compounds and/or linear regression methods. Calculated NMR chemical shifts are provided to the user for each molecule, along with comparisons with respect to a number of metrics commonly used in the literature. Here, we demonstrate ISiCLE using a set of 312 molecules, ranging inmore »
- Authors:
-
[2];
[3];
[2];
[2];
[2];
[1]
- Washington State Univ., Pullman, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Oregon State Univ., Corvallis, OR (United States)
- Publication Date:
- Research Org.:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1504440
- Report Number(s):
- PNNL-SA-137588
Journal ID: ISSN 1758-2946
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Cheminformatics
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 1758-2946
- Publisher:
- Chemistry Central Ltd.
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Yesiltepe, Yasemin, Nuñez, Jamie R., Colby, Sean M., Thomas, Dennis G., Borkum, Mark I., Reardon, Patrick N., Washton, Nancy M., Metz, Thomas O., Teeguarden, Justin G., Govind, Niranjan, and Renslow, Ryan S.. An automated framework for NMR chemical shift calculations of small organic molecules. United States: N. p., 2018.
Web. doi:10.1186/s13321-018-0305-8.
Yesiltepe, Yasemin, Nuñez, Jamie R., Colby, Sean M., Thomas, Dennis G., Borkum, Mark I., Reardon, Patrick N., Washton, Nancy M., Metz, Thomas O., Teeguarden, Justin G., Govind, Niranjan, & Renslow, Ryan S.. An automated framework for NMR chemical shift calculations of small organic molecules. United States. https://doi.org/10.1186/s13321-018-0305-8
Yesiltepe, Yasemin, Nuñez, Jamie R., Colby, Sean M., Thomas, Dennis G., Borkum, Mark I., Reardon, Patrick N., Washton, Nancy M., Metz, Thomas O., Teeguarden, Justin G., Govind, Niranjan, and Renslow, Ryan S.. Fri .
"An automated framework for NMR chemical shift calculations of small organic molecules". United States. https://doi.org/10.1186/s13321-018-0305-8. https://www.osti.gov/servlets/purl/1504440.
@article{osti_1504440,
title = {An automated framework for NMR chemical shift calculations of small organic molecules},
author = {Yesiltepe, Yasemin and Nuñez, Jamie R. and Colby, Sean M. and Thomas, Dennis G. and Borkum, Mark I. and Reardon, Patrick N. and Washton, Nancy M. and Metz, Thomas O. and Teeguarden, Justin G. and Govind, Niranjan and Renslow, Ryan S.},
abstractNote = {When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for chemical shift spectra. However, authentic standards are typically depended upon to build libraries experimentally. Considering complex biological samples, such as blood and soil, the entirety of NMR spectra required for all possible compounds would be infeasible to ascertain due to limitations of available standards and experimental processing time. As an alternative, we introduce the in silico Chemical Library Engine (ISiCLE) NMR chemical shift module to accurately and automatically calculate NMR chemical shifts of small organic molecules through use of quantum chemical calculations. ISiCLE performs density functional theory (DFT)-based calculations for predicting chemical properties - specifically NMR chemical shifts in this manuscript - via the open source, high-performance omputational chemistry software, NWChem. ISiCLE calculates the NMR chemical shifts of sets of molecules using any available combination of DFT method, solvent, and NMR-active nuclei, using both user-selected reference compounds and/or linear regression methods. Calculated NMR chemical shifts are provided to the user for each molecule, along with comparisons with respect to a number of metrics commonly used in the literature. Here, we demonstrate ISiCLE using a set of 312 molecules, ranging in size up to 90 carbon atoms. For each, calculation of NMR chemical shifts have been performed with 8 different levels of DFT theory, and with solvation effects using the implicit solvent Conductor-like Screening Model (COSMO). The DFT method dependence of the calculated chemical shifts have been systematically investigated through benchmarking and subsequently compared to experimental data available in the literature. Furthermore, ISiCLE has been applied to a set of 80 methylcyclohexane conformers, combined via Boltzmann weighting and compared to experimental values. We demonstrate that our protocol shows promise in the automation of chemical shift calculations and, ultimately, the expansion of chemical shift libraries.},
doi = {10.1186/s13321-018-0305-8},
journal = {Journal of Cheminformatics},
number = 1,
volume = 10,
place = {United States},
year = {2018},
month = {10}
}
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Works referenced in this record:
Comparison of Different Theory Models and Basis Sets in the Calculations of Structures and 13 C NMR Spectra of [Pt(en)(CBDCA−O, O′)], an Analogue of the Antitumor Drug Carboplatin
journal, March 2010
- Gao, Hongwei; Wei, Xiujuan; Liu, Xuting
- The Journal of Physical Chemistry B, Vol. 114, Issue 11
Screening and characterization of natural antioxidants in four Glycyrrhiza species by liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry
journal, November 2011
- Li, Yan-Jing; Chen, Jun; Li, Ying
- Journal of Chromatography A, Vol. 1218, Issue 45
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
journal, September 1993
- Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 99, Issue 5
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models
journal, January 2007
- Wu, Anan; Zhang, Ying; Xu, Xin
- Journal of Computational Chemistry, Vol. 28, Issue 15
The experimental determination of the conformational free energy, enthalpy, and entropy differences for alkyl groups in alkylcyclohexanes by low temperature carbon-13 magnetic resonance spectroscopy
journal, January 1980
- Booth, Harold; Everett, Jeremy R.
- Journal of the Chemical Society, Perkin Transactions 2, Issue 2
Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers
journal, March 2011
- Watts, Heath D.; Mohamed, Mohamed Naseer Ali; Kubicki, James D.
- The Journal of Physical Chemistry B, Vol. 115, Issue 9
Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.
journal, July 2002
- Barone, Giampaolo; Duca, Dario; Silvestri, Arturo
- Chemistry - A European Journal, Vol. 8, Issue 14
Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry
journal, October 2016
- Zhou, Zhiwei; Shen, Xiaotao; Tu, Jia
- Analytical Chemistry, Vol. 88, Issue 22
Basis Set Exchange: A Community Database for Computational Sciences
journal, March 2007
- Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd
- Journal of Chemical Information and Modeling, Vol. 47, Issue 3
DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid
journal, May 2011
- Alver, Özgür
- Comptes Rendus Chimie, Vol. 14, Issue 5
Conformational analysis. Part 36. A variable temperature 13C NMR study of conformational equilibria in methyl substituted cycloalkanes
journal, January 2001
- Abraham, Raymond J.; Ribeiro, Douglas S.
- Journal of the Chemical Society, Perkin Transactions 2, Issue 3
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
Plant metabolomics: large-scale phytochemistry in the functional genomics era
journal, March 2003
- Sumner, Lloyd W.; Mendes, Pedro; Dixon, Richard A.
- Phytochemistry, Vol. 62, Issue 6
ChemSpider: An Online Chemical Information Resource
journal, November 2010
- Pence, Harry E.; Williams, Antony
- Journal of Chemical Education, Vol. 87, Issue 11
Ab initio calculations of NMR chemical shifts
journal, February 2008
- Casabianca, Leah B.; de Dios, Angel C.
- The Journal of Chemical Physics, Vol. 128, Issue 5
Potential of metabolomics as a functional genomics tool
journal, September 2004
- Bino, Raoul J.; Hall, Robert D.; Fiehn, Oliver
- Trends in Plant Science, Vol. 9, Issue 9
Comparison of different theory models and basis sets in the calculation of13C NMR chemical shifts of natural products
journal, September 2004
- Cimino, Paola; Gomez-Paloma, Luigi; Duca, Dario
- Magnetic Resonance in Chemistry, Vol. 42, Issue S1
An ab initio molecular orbital theory study of the conformational free energies of 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-pyran
journal, November 2001
- Freeman, F.; Kasner, M. L.; Hehre, W. J.
- Journal of Molecular Structure: THEOCHEM, Vol. 574, Issue 1-3
The Thermodynamic Properties and Molecular Structure of Cyclohexane, Methylcyclohexane, Ethylcyclohexane and the Seven Dimethylcyclohexanes 1
journal, October 1947
- Beckett, Charles W.; Pitzer, Kenneth S.; Spitzer, Ralph
- Journal of the American Chemical Society, Vol. 69, Issue 10
Accurate prediction of proton chemical shifts. II. Peptide analogues
journal, January 2002
- Wang, Bing; Hinton, James F.; Pulay, Peter
- Journal of Computational Chemistry, Vol. 23, Issue 4
In silico fragmentation for computer assisted identification of metabolite mass spectra
journal, March 2010
- Wolf, Sebastian; Schmidt, Stephan; Müller-Hannemann, Matthias
- BMC Bioinformatics, Vol. 11, Issue 1
Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory
journal, April 1996
- Malkin, Vladimir G.; Malkina, Olga L.; Steinebrunner, Gerold
- Chemistry - A European Journal, Vol. 2, Issue 4
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
journal, September 2004
- Benzi, Caterina; Crescenzi, Orlando; Pavone, Michele
- Magnetic Resonance in Chemistry, Vol. 42, Issue S1
Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
journal, November 2011
- Little, James L.; Williams, Antony J.; Pshenichnov, Alexey
- Journal of The American Society for Mass Spectrometry, Vol. 23, Issue 1
Assessment of density functional methods for nuclear magnetic resonance shielding calculations
journal, July 2003
- Magyarfalvi, Gábor; Pulay, Peter
- The Journal of Chemical Physics, Vol. 119, Issue 3
Structural, vibrational, electronic, NMR and reactivity analyses of 2-amino-4H-chromene-3-carbonitrile (ACC) by ab initio HF and DFT calculations
journal, April 2012
- Sridevi, C.; Shanthi, G.; Velraj, G.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 89
A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy
journal, September 1999
- Rablen, Paul R.; Pearlman, Shoshannah A.; Finkbiner, John
- The Journal of Physical Chemistry A, Vol. 103, Issue 36
Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09
journal, March 2013
- Remya, Karunakaran; Suresh, Cherumuttathu H.
- Journal of Computational Chemistry, Vol. 34, Issue 15
Chemical space and biology
journal, December 2004
- Dobson, Christopher M.
- Nature, Vol. 432, Issue 7019
Predicting 13 C NMR Spectra by DFT Calculations
journal, November 2003
- Bagno, Alessandro; Rastrelli, Federico; Saielli, Giacomo
- The Journal of Physical Chemistry A, Vol. 107, Issue 46
Searching molecular structure databases using tandem MS data: are we there yet?
journal, February 2017
- Böcker, Sebastian
- Current Opinion in Chemical Biology, Vol. 36
Metabonomics: a platform for studying drug toxicity and gene function
journal, February 2002
- Nicholson, Jeremy K.; Connelly, John; Lindon, John C.
- Nature Reviews Drug Discovery, Vol. 1, Issue 2
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
journal, May 1992
- Dalby, Arthur; Nourse, James G.; Hounshell, W. Douglas
- Journal of Chemical Information and Modeling, Vol. 32, Issue 3
Correlation of Empirical δ(TMS) and Absolute NMR Chemical Shifts Predicted by ab Initio Computations
journal, May 1999
- Baldridge, Kim K.; Siegel, Jay S.
- The Journal of Physical Chemistry A, Vol. 103, Issue 20
Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?
journal, January 2017
- Metz, Thomas O.; Baker, Erin S.; Schymanski, Emma L.
- Bioanalysis, Vol. 9, Issue 1
Development of a 13 C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method
journal, April 2017
- Xin, Dongyue; Sader, C. Avery; Chaudhary, Om
- The Journal of Organic Chemistry, Vol. 82, Issue 10
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
journal, May 2018
- Pupier, Marion; Nuzillard, Jean-Marc; Wist, Julien
- Magnetic Resonance in Chemistry, Vol. 56, Issue 8
FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: A combined experimental and theoretical study
journal, September 2007
- İzgi, T.; Alver, Ö.; Parlak, C.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 68, Issue 1
Understanding 'Global' Systems Biology: Metabonomics and the Continuum of Metabolism
journal, August 2003
- Nicholson, Jeremy K.; Wilson, Ian D.
- Nature Reviews Drug Discovery, Vol. 2, Issue 8
Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments
journal, January 2013
- Sarotti, Ariel M.
- Organic & Biomolecular Chemistry, Vol. 11, Issue 29
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification
journal, June 2014
- Allen, Felicity; Greiner, Russ; Wishart, David
- Metabolomics, Vol. 11, Issue 1
Enhanced metabolite annotation via dynamic retention time prediction: Steroidogenesis alterations as a case study
journal, December 2017
- Randazzo, Giuseppe Marco; Tonoli, David; Strajhar, Petra
- Journal of Chromatography B, Vol. 1071
Carbon-13 NMR chemical shifts. A single rule to determine the conformation of calix[4]arenes
journal, May 1991
- Jaime, Carlos; De Mendoza, Javier; Prados, Pilar
- The Journal of Organic Chemistry, Vol. 56, Issue 10
A Multi-standard Approach for GIAO 13 C NMR Calculations
journal, October 2009
- Sarotti, Ariel M.; Pellegrinet, Silvina C.
- The Journal of Organic Chemistry, Vol. 74, Issue 19
Monte Carlo cross validation
journal, April 2001
- Xu, Qing-Song; Liang, Yi-Zeng
- Chemometrics and Intelligent Laboratory Systems, Vol. 56, Issue 1
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons
journal, January 2001
- Wang, Bing; Fleischer, Ulrich; Hinton, James F.
- Journal of Computational Chemistry, Vol. 22, Issue 16
Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
journal, January 2013
- Teale, Andrew M.; Lutnæs, Ola B.; Helgaker, Trygve
- The Journal of Chemical Physics, Vol. 138, Issue 2
Computed 13 C NMR Chemical Shifts via Empirically Scaled GIAO Shieldings and Molecular Mechanics Geometries. Conformation and Configuration from 13 C Shifts
journal, October 1997
- Forsyth, David A.; Sebag, Albert B.
- Journal of the American Chemical Society, Vol. 119, Issue 40
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
Precursor Ion–Ion Aggregation in the Brust–Schiffrin Synthesis of Alkanethiol Nanoparticles
journal, August 2016
- Graham, Trent R.; Renslow, Ryan; Govind, Niranjan
- The Journal of Physical Chemistry C, Vol. 120, Issue 35
Chemical Shifts in the Nuclear Magnetic Resonance Spectra of Molecules Containing Polar Groups
journal, February 1960
- Buckingham, A. D.
- Canadian Journal of Chemistry, Vol. 38, Issue 2
Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts
journal, November 2009
- Li, Da-Wei; Brüschweiler, Rafael
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 1
Conformation-dependent13C chemical shifts: A new means of conformational characterization as obtained by high-resolution solid-state13C NMR
journal, October 1986
- Saitô, Hazime
- Magnetic Resonance in Chemistry, Vol. 24, Issue 10
A Joined Theoretical−Experimental Investigation on the 1 H and 13 C NMR Signatures of Defects in Poly(vinyl chloride)
journal, November 2008
- d’Antuono, Philippe; Botek, Edith; Champagne, Benoît
- The Journal of Physical Chemistry B, Vol. 112, Issue 47
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
A View from Above: Cloud Plots to Visualize Global Metabolomic Data
journal, December 2012
- Patti, Gary J.; Tautenhahn, Ralf; Rinehart, Duane
- Analytical Chemistry, Vol. 85, Issue 2
Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.
journal, July 2002
- Barone, Giampaolo; Gomez-Paloma, Luigi; Duca, Dario
- Chemistry - A European Journal, Vol. 8, Issue 14
Water adsorption and hydrolysis on molecular Al oxides and hydroxides—solvation versus cluster formationElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106318a/
journal, December 2001
- Tobias Johnson, J. R.; Panas, Itai
- Physical Chemistry Chemical Physics, Vol. 3, Issue 24
Open Babel: An open chemical toolbox
journal, October 2011
- O'Boyle, Noel M.; Banck, Michael; James, Craig A.
- Journal of Cheminformatics, Vol. 3, Issue 1
A grayanotox-9(11)-ene derivative from Rhododendron brachycarpum and its structural assignment via a protocol combining NMR and DP4 plus application
journal, January 2017
- Tuan, Nguyen Quoc; Oh, Joonseok; Park, Hyun Bong
- Phytochemistry, Vol. 133
Case Study of Empirical and Computational Chemical Shift Analyses: Reassignment of the Relative Configuration of Phomopsichalasin to That of Diaporthichalasin
journal, June 2012
- Brown, Susan G.; Jansma, Matthew J.; Hoye, Thomas R.
- Journal of Natural Products, Vol. 75, Issue 7
'Metabonomics': understanding the metabolic responses of living systems to pathophysiological stimuli via multivariate statistical analysis of biological NMR spectroscopic data
journal, January 1999
- Nicholson, J. K.; Lindon, J. C.; Holmes, E.
- Xenobiotica, Vol. 29, Issue 11
Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics
journal, October 2015
- Kwan, Eugene E.; Liu, Richard Y.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 11
Mass spectrometry-based metabolomics
journal, January 2006
- Dettmer, Katja; Aronov, Pavel A.; Hammock, Bruce D.
- Mass Spectrometry Reviews, Vol. 26, Issue 1
Bypassing the Kohn-Sham equations with machine learning
journal, October 2017
- Brockherde, Felix; Vogt, Leslie; Li, Li
- Nature Communications, Vol. 8, Issue 1
Hydrogen/deuterium isotope effects on the 15N NMR chemical shifts and geometries of low-barrier hydrogen bonds in the solid state
journal, April 1996
- Benedict, Hans; Hoelger, Christoph; Aguilar-Parrilla, Francisco
- Journal of Molecular Structure, Vol. 378, Issue 1
Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline
journal, October 2009
- Karabacak, Mehmet; Kurt, Mustafa; Cınar, Mehmet
- Molecular Physics, Vol. 107, Issue 3
Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO–LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study
journal, November 2012
- Krishnakumar, V.; Kumar, M.; Prabavathi, N.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 97
Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
journal, June 2009
- Jain, Rupal; Bally, Thomas; Rablen, Paul R.
- The Journal of Organic Chemistry, Vol. 74, Issue 11
Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate
journal, June 2008
- Bagno, Alessandro; Rastrelli, Federico; Saielli, Giacomo
- Magnetic Resonance in Chemistry, Vol. 46, Issue 6
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
journal, August 1999
- Cramer, Christopher J.; Truhlar, Donald G.
- Chemical Reviews, Vol. 99, Issue 8
State of the art and perspectives in the application of quantum chemical prediction of 1 H and 13 C chemical shifts and scalar couplings for structural elucidation of organic compounds
journal, September 2016
- Navarro-Vázquez, Armando
- Magnetic Resonance in Chemistry, Vol. 55, Issue 1
Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations
journal, January 2009
- Aliev, Abil E.; Courtier-Murias, Denis; Zhou, Shen
- Journal of Molecular Structure: THEOCHEM, Vol. 893, Issue 1-3
Chemical composition of the light petroleum extract ofHibiscus cannabinus bark and core
journal, January 2000
- Seca, Ana M. L.; Silva, Artur M. S.; Silvestre, Armando J. D.
- Phytochemical Analysis, Vol. 11, Issue 6
Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl
journal, February 2011
- Sebastian, S.; Sundaraganesan, N.; Karthikeiyan, B.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 78, Issue 2
Evaluation of various DFT protocols for computing 1 H and 13 C chemical shifts to distinguish stereoisomers: diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set
journal, May 2007
- Wiitala, Keith W.; Al-Rashid, Ziyad F.; Dvornikovs, Vadims
- Journal of Physical Organic Chemistry, Vol. 20, Issue 5
1 H and 13 C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory
journal, May 2014
- Pierens, Gregory K.
- Journal of Computational Chemistry, Vol. 35, Issue 18
Validation of a computational scheme to study 15N and 13C nuclear shielding constants
journal, January 2005
- Mothana, Belquis; Ban, Fuqiang; Boyd, Russell J.
- Chemical Physics Letters, Vol. 401, Issue 1-3
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations
journal, February 2012
- Krishnakumar, V.; Barathi, D.; Mathammal, R.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 86
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
journal, September 2010
- Smith, Steven G.; Goodman, Jonathan M.
- Journal of the American Chemical Society, Vol. 132, Issue 37
The Role of Hyperconjugation in the Conformational Analysis of Methylcyclohexane and Methylheterocyclohexanes
journal, August 2003
- Ribeiro, Douglas S.; Rittner, Roberto
- The Journal of Organic Chemistry, Vol. 68, Issue 17
Metabonomics: Its Potential as a Tool in Toxicology for Safety Assessment and Data Integration
journal, October 2004
- Griffin, J.; Bollard, M.
- Current Drug Metabolism, Vol. 5, Issue 5
Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis
journal, November 2010
- Coruh, Ali; Yilmaz, Faruk; Sengez, Busra
- Structural Chemistry, Vol. 22, Issue 1
Quantitative Metabolome Analysis Using Capillary Electrophoresis Mass Spectrometry
journal, October 2003
- Soga, Tomoyoshi; Ohashi, Yoshiaki; Ueno, Yuki
- Journal of Proteome Research, Vol. 2, Issue 5
Structural Elucidation of cis / trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry
journal, March 2017
- Zheng, Xueyun; Renslow, Ryan S.; Makola, Mpho M.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
Carbon-13 CP/MAS NMR studies of amylose inclusion complexes, cyclodextrins, and the amorphous phase of starch granules: relationships between glycosidic linkage conformation and solid-state carbon-13 chemical shifts
journal, June 1988
- Gidley, Michael J.; Bociek, Stephen M.
- Journal of the American Chemical Society, Vol. 110, Issue 12
Carbon-13 NMR study of the C60 cluster in the solid state: molecular motion and carbon chemical shift anisotropy
journal, January 1991
- Yannoni, C. S.; Johnson, R. D.; Meijer, G.
- The Journal of Physical Chemistry, Vol. 95, Issue 1
Structure Revision of Hassananes with Use of Quantum Mechanical 13 C NMR Chemical Shifts and UV−Vis Absorption Spectra
journal, November 2008
- Yang, Jing; Huang, Sheng-Xiong; Zhao, Qin-Shi
- The Journal of Physical Chemistry A, Vol. 112, Issue 47
GIAO/DFT calculated chemical shifts of tautomeric species. 2-Phenacylpyridines and (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines
journal, January 2001
- O?mia?owski, Borys; Kolehmainen, Erkki; Gawinecki, Ryszard
- Magnetic Resonance in Chemistry, Vol. 39, Issue 6
1H, 13C, 15N NMR and nJ(C, H) coupling constants investigation of 3-piperidino-propylamine: A combined experimental and theoretical study
journal, December 2008
- Şenyel, Mustafa; Alver, Özgür; Parlak, Cemal
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 71, Issue 3
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
journal, April 1996
- Halgren, Thomas A.
- Journal of Computational Chemistry, Vol. 17, Issue 5-6
XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data
journal, June 2012
- Tautenhahn, Ralf; Patti, Gary J.; Rinehart, Duane
- Analytical Chemistry, Vol. 84, Issue 11
Accuracy vs Time Dilemma on the Prediction of NMR Chemical Shifts: A Case Study (Chloropyrimidines)
journal, April 2006
- Pérez, Manuel; Peakman, Torren M.; Alex, Alexander
- The Journal of Organic Chemistry, Vol. 71, Issue 8
Application of the Multi-standard Methodology for Calculating 1 H NMR Chemical Shifts
journal, July 2012
- Sarotti, Ariel M.; Pellegrinet, Silvina C.
- The Journal of Organic Chemistry, Vol. 77, Issue 14
1 H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts : DFT/GIAO calculations on solvent effects on
journal, August 2015
- Lomas, John S.
- Magnetic Resonance in Chemistry, Vol. 54, Issue 1
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Identification of “Known Unknowns” Utilizing Accurate Mass Data and Chemical Abstracts Service Databases
journal, January 2011
- Little, James L.; Cleven, Curtis D.; Brown, Stacy D.
- Journal of The American Society for Mass Spectrometry, Vol. 22, Issue 2
Chemical shifts calculations on aromatic systems: a comparison of models and basis sets
journal, November 2004
- Tormena, Cláudio F.; da Silva, Gil V. J.
- Chemical Physics Letters, Vol. 398, Issue 4-6
Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis
journal, November 2011
- Asiri, Abdullah Mohamed; Karabacak, Mehmet; Kurt, Mustafa
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 82, Issue 1
Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 4,4′-diaminooctafluorobiphenyl
journal, November 2008
- Parlak, Cemal; Alver, Özgür; Bağlayan, Özge
- Journal of Molecular Structure, Vol. 891, Issue 1-3
Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants
journal, June 2003
- Auer, Alexander A.; Gauss, Jürgen; Stanton, John F.
- The Journal of Chemical Physics, Vol. 118, Issue 23
Magnetic Communication through Functionalized Nanotubes: A Theoretical Study
journal, March 2006
- Ruiz, Eliseo; Nunzi, Francesca; Alvarez, Santiago
- Nano Letters, Vol. 6, Issue 3
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
journal, November 2011
- Lodewyk, Michael W.; Siebert, Matthew R.; Tantillo, Dean J.
- Chemical Reviews, Vol. 112, Issue 3
Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 3-phenylpropylamine
journal, June 2009
- Senyel, Mustafa; Ünal, Arslan; Alver, Özgür
- Comptes Rendus Chimie, Vol. 12, Issue 6-7
750 MHz 1H and 1H-13C NMR Spectroscopy of Human Blood Plasma
journal, March 1995
- Nicholson, Jeremy K.; Foxall, Peta J. D.; Spraul, Manfred.
- Analytical Chemistry, Vol. 67, Issue 5
Evaluating the accuracy of density functional theory for calculating 1H and 13C NMR chemical shifts in drug molecules
journal, January 2015
- Hill, David E.; Vasdev, Neil; Holland, Jason P.
- Computational and Theoretical Chemistry, Vol. 1051
Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts
journal, October 2007
- Beckonert, Olaf; Keun, Hector C.; Ebbels, Timothy M. D.
- Nature Protocols, Vol. 2, Issue 11
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
journal, December 2015
- Grimblat, Nicolás; Zanardi, María M.; Sarotti, Ariel M.
- The Journal of Organic Chemistry, Vol. 80, Issue 24
Doubling the power of DP4 for computational structure elucidation
journal, January 2017
- Ermanis, K.; Parkes, K. E. B.; Agback, T.
- Organic & Biomolecular Chemistry, Vol. 15, Issue 42
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist
journal, May 2010
- Fulmer, Gregory R.; Miller, Alexander J. M.; Sherden, Nathaniel H.
- Organometallics, Vol. 29, Issue 9
LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility–Mass Spectrometry-Based Lipidomics
journal, August 2017
- Zhou, Zhiwei; Tu, Jia; Xiong, Xin
- Analytical Chemistry, Vol. 89, Issue 17
Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects
journal, April 2016
- Vinaixa, Maria; Schymanski, Emma L.; Neumann, Steffen
- TrAC Trends in Analytical Chemistry, Vol. 78
XCMS: Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification
journal, February 2006
- Smith, Colin A.; Want, Elizabeth J.; O'Maille, Grace
- Analytical Chemistry, Vol. 78, Issue 3
Advances in correlation between experimental and DFT/GIAO computed 13C NMR chemical shifts: A theoretical study on pentacyclic terpenoids (fernenes)
journal, August 2010
- Borkowski, Eduardo J.; Suvire, Fernando D.; Enriz, Ricardo D.
- Journal of Molecular Structure: THEOCHEM, Vol. 953, Issue 1-3
A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine
journal, March 2015
- Vijaya, P.; Sankaran, K. R.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 138
A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts
journal, February 2014
- Willoughby, Patrick H.; Jansma, Matthew J.; Hoye, Thomas R.
- Nature Protocols, Vol. 9, Issue 3
Hybrid Density Functional Methods Empirically Optimized for the Computation of 13 C and 1 H Chemical Shifts in Chloroform Solution
journal, May 2006
- Wiitala, Keith W.; Hoye, Thomas R.; Cramer, Christopher J.
- Journal of Chemical Theory and Computation, Vol. 2, Issue 4
Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus
journal, October 2018
- Garcellano, Rhea C.; Moinuddin, Syed G. A.; Young, Robert P.
- Journal of Natural Products, Vol. 82, Issue 3
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene
journal, June 2012
- Krishnakumar, V.; Murugeswari, K.; Prabavathi, N.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 91
Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
journal, January 2014
- Flaig, Denis; Maurer, Marina; Hanni, Matti
- Journal of Chemical Theory and Computation, Vol. 10, Issue 2
Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13 C chemical shifts
journal, January 2013
- Di Micco, Simone; Zampella, Angela; D’Auria, Maria Valeria
- Beilstein Journal of Organic Chemistry, Vol. 9
Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional
journal, July 2008
- Zhao, Yan; Truhlar, Donald G.
- The Journal of Physical Chemistry A, Vol. 112, Issue 30
METLIN: A Metabolite Mass Spectral Database
journal, January 2005
- Smith, Colin A.; Maille, Grace O??; Want, Elizabeth J.
- Therapeutic Drug Monitoring, Vol. 27, Issue 6
The rhizosphere microbiome and plant health
journal, August 2012
- Berendsen, Roeland L.; Pieterse, Corné M. J.; Bakker, Peter A. H. M.
- Trends in Plant Science, Vol. 17, Issue 8
A comparison of methods for the calculation of NMR chemical shifts
journal, August 1999
- Gregor, Thomas; Mauri, Francesco; Car, Roberto
- The Journal of Chemical Physics, Vol. 111, Issue 5
Calculated and Experimental NMR Chemical Shifts of p -Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects
journal, June 2001
- Casanovas, Jordi; Namba, Adriana M.; León, Salvador
- The Journal of Organic Chemistry, Vol. 66, Issue 11
New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation
journal, February 2001
- Dupuis, M.
- Computer Physics Communications, Vol. 134, Issue 2
Quantum-Chemical Simulation of 1 H NMR Spectra. 2.† Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
journal, June 2011
- Bally, Thomas; Rablen, Paul R.
- The Journal of Organic Chemistry, Vol. 76, Issue 12
OPBE: A promising density functional for the calculation of nuclear shielding constants
journal, April 2006
- Zhang, Ying; Wu, Anan; Xu, Xin
- Chemical Physics Letters, Vol. 421, Issue 4-6
Taking a snapshot of the triplet excited state of an OLED organometallic luminophore using X-rays
journal, May 2020
- Smolentsev, Grigory; Milne, Christopher J.; Guda, Alexander
- Nature Communications, Vol. 11, Issue 1
Doubling the Power of DP4 for Computational Structure Elucidation
text, January 2017
- Goodman, Jonathan; Ermanis, Kristaps; Parkes, Keb
- Apollo - University of Cambridge Repository
Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
text, January 2013
- Williams, Antony; Little, James; Pshenichnov, Alexey
- figshare
Plant Metabolomics: Large-Scale Phytochemistry in the Functional Genomics Era.
journal, May 2003
- Sumner, Lloyd W.; Mendes, Pedro; Dixon, Richard A.
- ChemInform, Vol. 34, Issue 19
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988
- Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
- The University of North Carolina at Chapel Hill University Libraries
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
dataset, January 2019
- Hanf, Alexander
- U.S. EPA Office of Research and Development (ORD)
Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
text, January 2013
- Williams, Antony; Little, James; Pshenichnov, Alexey
- figshare
By-passing the Kohn-Sham equations with machine learning
text, January 2016
- Brockherde, Felix; Vogt, Leslie; Li, Li
- arXiv
Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory
journal, April 1996
- Malkin, Vladimir G.; Malkina, Olga L.; Steinebrunner, Gerold
- Chemistry - A European Journal, Vol. 2, Issue 4
Plant Metabolomics: Large-Scale Phytochemistry in the Functional Genomics Era.
journal, May 2003
- Sumner, Lloyd W.; Mendes, Pedro; Dixon, Richard A.
- ChemInform, Vol. 34, Issue 19
Accurate prediction of proton chemical shifts. II. Peptide analogues
journal, January 2002
- Wang, Bing; Hinton, James F.; Pulay, Peter
- Journal of Computational Chemistry, Vol. 23, Issue 4
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons
journal, January 2001
- Wang, Bing; Fleischer, Ulrich; Hinton, James F.
- Journal of Computational Chemistry, Vol. 22, Issue 16
Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09
journal, March 2013
- Remya, Karunakaran; Suresh, Cherumuttathu H.
- Journal of Computational Chemistry, Vol. 34, Issue 15
Mass spectrometry-based metabolomics
journal, January 2006
- Dettmer, Katja; Aronov, Pavel A.; Hammock, Bruce D.
- Mass Spectrometry Reviews, Vol. 26, Issue 1
Conformation-dependent13C chemical shifts: A new means of conformational characterization as obtained by high-resolution solid-state13C NMR
journal, October 1986
- Saitô, Hazime
- Magnetic Resonance in Chemistry, Vol. 24, Issue 10
Comparison of different theory models and basis sets in the calculation of13C NMR chemical shifts of natural products
journal, September 2004
- Cimino, Paola; Gomez-Paloma, Luigi; Duca, Dario
- Magnetic Resonance in Chemistry, Vol. 42, Issue S1
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
journal, September 2004
- Benzi, Caterina; Crescenzi, Orlando; Pavone, Michele
- Magnetic Resonance in Chemistry, Vol. 42, Issue S1
Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate
journal, June 2008
- Bagno, Alessandro; Rastrelli, Federico; Saielli, Giacomo
- Magnetic Resonance in Chemistry, Vol. 46, Issue 6
GIAO/DFT calculated chemical shifts of tautomeric species. 2-Phenacylpyridines and (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines
journal, January 2001
- O?mia?owski, Borys; Kolehmainen, Erkki; Gawinecki, Ryszard
- Magnetic Resonance in Chemistry, Vol. 39, Issue 6
Evaluation of various DFT protocols for computing 1 H and 13 C chemical shifts to distinguish stereoisomers: diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set
journal, May 2007
- Wiitala, Keith W.; Al-Rashid, Ziyad F.; Dvornikovs, Vadims
- Journal of Physical Organic Chemistry, Vol. 20, Issue 5
Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis
journal, November 2010
- Coruh, Ali; Yilmaz, Faruk; Sengez, Busra
- Structural Chemistry, Vol. 22, Issue 1
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification
journal, June 2014
- Allen, Felicity; Greiner, Russ; Wishart, David
- Metabolomics, Vol. 11, Issue 1
Identification of “Known Unknowns” Utilizing Accurate Mass Data and Chemical Abstracts Service Databases
journal, January 2011
- Little, James L.; Cleven, Curtis D.; Brown, Stacy D.
- Journal of The American Society for Mass Spectrometry, Vol. 22, Issue 2
Fluorophore spectroscopy in aqueous glycerol solution: the interactions of glycerol with the fluorophore
journal, October 2021
- Feldman, Haim; Iron, Mark A.; Fixler, Dror
- Photochemical & Photobiological Sciences, Vol. 20, Issue 11
Screening and characterization of natural antioxidants in four Glycyrrhiza species by liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry
journal, November 2011
- Li, Yan-Jing; Chen, Jun; Li, Ying
- Journal of Chromatography A, Vol. 1218, Issue 45
Evaluating the accuracy of density functional theory for calculating 1H and 13C NMR chemical shifts in drug molecules
journal, January 2015
- Hill, David E.; Vasdev, Neil; Holland, Jason P.
- Computational and Theoretical Chemistry, Vol. 1051
Chemical shifts calculations on aromatic systems: a comparison of models and basis sets
journal, November 2004
- Tormena, Cláudio F.; da Silva, Gil V. J.
- Chemical Physics Letters, Vol. 398, Issue 4-6
Validation of a computational scheme to study 15N and 13C nuclear shielding constants
journal, January 2005
- Mothana, Belquis; Ban, Fuqiang; Boyd, Russell J.
- Chemical Physics Letters, Vol. 401, Issue 1-3
OPBE: A promising density functional for the calculation of nuclear shielding constants
journal, April 2006
- Zhang, Ying; Wu, Anan; Xu, Xin
- Chemical Physics Letters, Vol. 421, Issue 4-6
Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 3-phenylpropylamine
journal, June 2009
- Senyel, Mustafa; Ünal, Arslan; Alver, Özgür
- Comptes Rendus Chimie, Vol. 12, Issue 6-7
DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid
journal, May 2011
- Alver, Özgür
- Comptes Rendus Chimie, Vol. 14, Issue 5
Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 4,4′-diaminooctafluorobiphenyl
journal, November 2008
- Parlak, Cemal; Alver, Özgür; Bağlayan, Özge
- Journal of Molecular Structure, Vol. 891, Issue 1-3
FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: A combined experimental and theoretical study
journal, September 2007
- İzgi, T.; Alver, Ö.; Parlak, C.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 68, Issue 1
Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl
journal, February 2011
- Sebastian, S.; Sundaraganesan, N.; Karthikeiyan, B.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 78, Issue 2
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations
journal, February 2012
- Krishnakumar, V.; Barathi, D.; Mathammal, R.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 86
A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine
journal, March 2015
- Vijaya, P.; Sankaran, K. R.
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 138
Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations
journal, January 2009
- Aliev, Abil E.; Courtier-Murias, Denis; Zhou, Shen
- Journal of Molecular Structure: THEOCHEM, Vol. 893, Issue 1-3
Advances in correlation between experimental and DFT/GIAO computed 13C NMR chemical shifts: A theoretical study on pentacyclic terpenoids (fernenes)
journal, August 2010
- Borkowski, Eduardo J.; Suvire, Fernando D.; Enriz, Ricardo D.
- Journal of Molecular Structure: THEOCHEM, Vol. 953, Issue 1-3
The rhizosphere microbiome and plant health
journal, August 2012
- Berendsen, Roeland L.; Pieterse, Corné M. J.; Bakker, Peter A. H. M.
- Trends in Plant Science, Vol. 17, Issue 8
Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects
journal, April 2016
- Vinaixa, Maria; Schymanski, Emma L.; Neumann, Steffen
- TrAC Trends in Analytical Chemistry, Vol. 78
750 MHz 1H and 1H-13C NMR Spectroscopy of Human Blood Plasma
journal, March 1995
- Nicholson, Jeremy K.; Foxall, Peta J. D.; Spraul, Manfred.
- Analytical Chemistry, Vol. 67, Issue 5
XCMS: Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification
journal, February 2006
- Smith, Colin A.; Want, Elizabeth J.; O'Maille, Grace
- Analytical Chemistry, Vol. 78, Issue 3
XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data
journal, June 2012
- Tautenhahn, Ralf; Patti, Gary J.; Rinehart, Duane
- Analytical Chemistry, Vol. 84, Issue 11
A View from Above: Cloud Plots to Visualize Global Metabolomic Data
journal, December 2012
- Patti, Gary J.; Tautenhahn, Ralf; Rinehart, Duane
- Analytical Chemistry, Vol. 85, Issue 2
Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry
journal, October 2016
- Zhou, Zhiwei; Shen, Xiaotao; Tu, Jia
- Analytical Chemistry, Vol. 88, Issue 22
LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility–Mass Spectrometry-Based Lipidomics
journal, August 2017
- Zhou, Zhiwei; Tu, Jia; Xiong, Xin
- Analytical Chemistry, Vol. 89, Issue 17
Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics
journal, October 2015
- Kwan, Eugene E.; Liu, Richard Y.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 11
Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus
journal, October 2018
- Garcellano, Rhea C.; Moinuddin, Syed G. A.; Young, Robert P.
- Journal of Natural Products, Vol. 82, Issue 3
Development of a 13 C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method
journal, April 2017
- Xin, Dongyue; Sader, C. Avery; Chaudhary, Om
- The Journal of Organic Chemistry, Vol. 82, Issue 10
Precursor Ion–Ion Aggregation in the Brust–Schiffrin Synthesis of Alkanethiol Nanoparticles
journal, August 2016
- Graham, Trent R.; Renslow, Ryan; Govind, Niranjan
- The Journal of Physical Chemistry C, Vol. 120, Issue 35
Structural Elucidation of cis / trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry
journal, March 2017
- Zheng, Xueyun; Renslow, Ryan S.; Makola, Mpho M.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
journal, May 1992
- Dalby, Arthur; Nourse, James G.; Hounshell, W. Douglas
- Journal of Chemical Information and Modeling, Vol. 32, Issue 3
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
journal, November 2011
- Lodewyk, Michael W.; Siebert, Matthew R.; Tantillo, Dean J.
- Chemical Reviews, Vol. 112, Issue 3
Hybrid Density Functional Methods Empirically Optimized for the Computation of 13 C and 1 H Chemical Shifts in Chloroform Solution
journal, May 2006
- Wiitala, Keith W.; Hoye, Thomas R.; Cramer, Christopher J.
- Journal of Chemical Theory and Computation, Vol. 2, Issue 4
Carbon-13 NMR study of the C60 cluster in the solid state: molecular motion and carbon chemical shift anisotropy
journal, January 1991
- Yannoni, C. S.; Johnson, R. D.; Meijer, G.
- The Journal of Physical Chemistry, Vol. 95, Issue 1
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
journal, September 2010
- Smith, Steven G.; Goodman, Jonathan M.
- Journal of the American Chemical Society, Vol. 132, Issue 37
Computed 13 C NMR Chemical Shifts via Empirically Scaled GIAO Shieldings and Molecular Mechanics Geometries. Conformation and Configuration from 13 C Shifts
journal, October 1997
- Forsyth, David A.; Sebag, Albert B.
- Journal of the American Chemical Society, Vol. 119, Issue 40
Carbon-13 NMR chemical shifts. A single rule to determine the conformation of calix[4]arenes
journal, May 1991
- Jaime, Carlos; De Mendoza, Javier; Prados, Pilar
- The Journal of Organic Chemistry, Vol. 56, Issue 10
Calculated and Experimental NMR Chemical Shifts of p -Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects
journal, June 2001
- Casanovas, Jordi; Namba, Adriana M.; León, Salvador
- The Journal of Organic Chemistry, Vol. 66, Issue 11
The Role of Hyperconjugation in the Conformational Analysis of Methylcyclohexane and Methylheterocyclohexanes
journal, August 2003
- Ribeiro, Douglas S.; Rittner, Roberto
- The Journal of Organic Chemistry, Vol. 68, Issue 17
Quantum-Chemical Simulation of 1 H NMR Spectra. 2.† Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
journal, June 2011
- Bally, Thomas; Rablen, Paul R.
- The Journal of Organic Chemistry, Vol. 76, Issue 12
Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
journal, June 2009
- Jain, Rupal; Bally, Thomas; Rablen, Paul R.
- The Journal of Organic Chemistry, Vol. 74, Issue 11
Predicting 13 C NMR Spectra by DFT Calculations
journal, November 2003
- Bagno, Alessandro; Rastrelli, Federico; Saielli, Giacomo
- The Journal of Physical Chemistry A, Vol. 107, Issue 46
Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers
journal, March 2011
- Watts, Heath D.; Mohamed, Mohamed Naseer Ali; Kubicki, James D.
- The Journal of Physical Chemistry B, Vol. 115, Issue 9
A Joined Theoretical−Experimental Investigation on the 1 H and 13 C NMR Signatures of Defects in Poly(vinyl chloride)
journal, November 2008
- d’Antuono, Philippe; Botek, Edith; Champagne, Benoît
- The Journal of Physical Chemistry B, Vol. 112, Issue 47
Structure Revision of Hassananes with Use of Quantum Mechanical 13 C NMR Chemical Shifts and UV−Vis Absorption Spectra
journal, November 2008
- Yang, Jing; Huang, Sheng-Xiong; Zhao, Qin-Shi
- The Journal of Physical Chemistry A, Vol. 112, Issue 47
Comparison of Different Theory Models and Basis Sets in the Calculations of Structures and 13 C NMR Spectra of [Pt(en)(CBDCA−O, O′)], an Analogue of the Antitumor Drug Carboplatin
journal, March 2010
- Gao, Hongwei; Wei, Xiujuan; Liu, Xuting
- The Journal of Physical Chemistry B, Vol. 114, Issue 11
Correlation of Empirical δ(TMS) and Absolute NMR Chemical Shifts Predicted by ab Initio Computations
journal, May 1999
- Baldridge, Kim K.; Siegel, Jay S.
- The Journal of Physical Chemistry A, Vol. 103, Issue 20
A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy
journal, September 1999
- Rablen, Paul R.; Pearlman, Shoshannah A.; Finkbiner, John
- The Journal of Physical Chemistry A, Vol. 103, Issue 36
Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts
journal, November 2009
- Li, Da-Wei; Brüschweiler, Rafael
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 1
Magnetic Communication through Functionalized Nanotubes: A Theoretical Study
journal, March 2006
- Ruiz, Eliseo; Nunzi, Francesca; Alvarez, Santiago
- Nano Letters, Vol. 6, Issue 3
Case Study of Empirical and Computational Chemical Shift Analyses: Reassignment of the Relative Configuration of Phomopsichalasin to That of Diaporthichalasin
journal, June 2012
- Brown, Susan G.; Jansma, Matthew J.; Hoye, Thomas R.
- Journal of Natural Products, Vol. 75, Issue 7
NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist
journal, May 2010
- Fulmer, Gregory R.; Miller, Alexander J. M.; Sherden, Nathaniel H.
- Organometallics, Vol. 29, Issue 9
Chemical space and biology
journal, December 2004
- Dobson, Christopher M.
- Nature, Vol. 432, Issue 7019
Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts
journal, October 2007
- Beckonert, Olaf; Keun, Hector C.; Ebbels, Timothy M. D.
- Nature Protocols, Vol. 2, Issue 11
Understanding 'Global' Systems Biology: Metabonomics and the Continuum of Metabolism
journal, August 2003
- Nicholson, Jeremy K.; Wilson, Ian D.
- Nature Reviews Drug Discovery, Vol. 2, Issue 8
Metabonomics: a platform for studying drug toxicity and gene function
journal, February 2002
- Nicholson, Jeremy K.; Connelly, John; Lindon, John C.
- Nature Reviews Drug Discovery, Vol. 1, Issue 2
Bypassing the Kohn-Sham equations with machine learning
journal, October 2017
- Brockherde, Felix; Vogt, Leslie; Li, Li
- Nature Communications, Vol. 8, Issue 1
A hybrid quantum mechanical and empirical model for the prediction of isotropic 13 C shielding constants of organic molecules
journal, January 2002
- Giesen, David J.; Zumbulyadis, Nicholas
- Phys. Chem. Chem. Phys., Vol. 4, Issue 22
Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments
journal, January 2013
- Sarotti, Ariel M.
- Organic & Biomolecular Chemistry, Vol. 11, Issue 29
The experimental determination of the conformational free energy, enthalpy, and entropy differences for alkyl groups in alkylcyclohexanes by low temperature carbon-13 magnetic resonance spectroscopy
journal, January 1980
- Booth, Harold; Everett, Jeremy R.
- Journal of the Chemical Society, Perkin Transactions 2, Issue 2
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993
- Klamt, A.; Schüürmann, G.
- J. Chem. Soc., Perkin Trans. 2, Issue 5
Assessment of density functional methods for nuclear magnetic resonance shielding calculations
journal, July 2003
- Magyarfalvi, Gábor; Pulay, Peter
- The Journal of Chemical Physics, Vol. 119, Issue 3
Ab initio calculations of NMR chemical shifts
journal, February 2008
- Casabianca, Leah B.; de Dios, Angel C.
- The Journal of Chemical Physics, Vol. 128, Issue 5
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
journal, January 2013
- Teale, Andrew M.; Lutnæs, Ola B.; Helgaker, Trygve
- The Journal of Chemical Physics, Vol. 138, Issue 2
Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline
journal, October 2009
- Karabacak, Mehmet; Kurt, Mustafa; Cınar, Mehmet
- Molecular Physics, Vol. 107, Issue 3
'Metabonomics': understanding the metabolic responses of living systems to pathophysiological stimuli via multivariate statistical analysis of biological NMR spectroscopic data
journal, January 1999
- Nicholson, J. K.; Lindon, J. C.; Holmes, E.
- Xenobiotica, Vol. 29, Issue 11
HMDB: a knowledgebase for the human metabolome
journal, January 2009
- Wishart, D. S.; Knox, C.; Guo, A. C.
- Nucleic Acids Research, Vol. 37, Issue Database
HMDB 3.0—The Human Metabolome Database in 2013
journal, November 2012
- Wishart, David S.; Jewison, Timothy; Guo, An Chi
- Nucleic Acids Research, Vol. 41, Issue D1
Chemical Shifts in the Nuclear Magnetic Resonance Spectra of Molecules Containing Polar Groups
journal, February 1960
- Buckingham, A. D.
- Canadian Journal of Chemistry, Vol. 38, Issue 2
Doubling the Power of DP4 for Computational Structure Elucidation
text, January 2017
- Goodman, Jonathan; Ermanis, Kristaps; Parkes, Keb
- Apollo - University of Cambridge Repository
Metabonomics: Its Potential as a Tool in Toxicology for Safety Assessment and Data Integration
journal, October 2004
- Griffin, J.; Bollard, M.
- Current Drug Metabolism, Vol. 5, Issue 5
Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13 C chemical shifts
journal, January 2013
- Di Micco, Simone; Zampella, Angela; D’Auria, Maria Valeria
- Beilstein Journal of Organic Chemistry, Vol. 9
Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?
journal, January 2017
- Metz, Thomas O.; Baker, Erin S.; Schymanski, Emma L.
- Bioanalysis, Vol. 9, Issue 1
AMBER 14, University of California, San Francisco
dataset, January 2014
- Literature, When Citing Amber 14 In The; Case, The Following Citation Should Be Used: D. A.; Babin, V.
- University of California, San Francisco
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
dataset, January 2019
- Valiev, M.
- Mendeley
Works referencing / citing this record:
Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples
preprint, January 2019
- Colby, Sean M.; Nuñez, Jamie R.; Hodas, Nathan O.
- arXiv