Article cité par

La fonctionnalité Article cité par… liste les citations d'un article. Ces citations proviennent de la base de données des articles de EDP Sciences, ainsi que des bases de données d'autres éditeurs participant au programme CrossRef Cited-by Linking Program. Vous pouvez définir une alerte courriel pour être prévenu de la parution d'un nouvel article citant " cet article (voir sur la page du résumé de l'article le menu à droite).

Article cité :

Boron as an Electron‐Pair Donor for B⋅⋅⋅Cl Halogen Bonds

Ibon Alkorta, José Elguero and Janet E. Del Bene
ChemPhysChem 17 (19) 3112 (2016)
https://doi.org/10.1002/cphc.201600435

Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene

Mehdi Zamani, Mehdi Shafiee and Mohammad Hossein Keshavarz
Journal of Molecular Modeling 22 (4) (2016)
https://doi.org/10.1007/s00894-016-2936-x

The structures of two scorpionates: thallium tetrakis(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borate

Lourdes Infantes, Rosa M. Claramunt, Dionisia Sanz, Ibon Alkorta and José Elguero
Acta Crystallographica Section C Structural Chemistry 72 (11) 819 (2016)
https://doi.org/10.1107/S2053229616007385

Isoxazole derivatives of alpha-pinene isomers: Synthesis, crystal structure, spectroscopic characterization (FT-IR/NMR/GC–MS) and DFT studies

Serpil Eryılmaz, Melek Gül, Ersin İnkaya and Murat Taş
Journal of Molecular Structure 1108 209 (2016)
https://doi.org/10.1016/j.molstruc.2015.11.079

Square‐Planar PtII versus Octahedral PtIV Halido Complexes: 195Pt NMR Explained by a Simple Empirical Approach

Michele Benedetti, Federica De Castro and Francesco P. Fanizzi
European Journal of Inorganic Chemistry 2016 (24) 3957 (2016)
https://doi.org/10.1002/ejic.201600573

The Gaussian Atomic Orbital Multiplied by a Field-Dependent Gauge Phase for the Hydrogen Molecular Ion in Non-aligned Magnetic Fields

Xuanyu Song, Cun Li, Xiaofeng Wang and Haoxue Qiao
Few-Body Systems 57 (1) 71 (2016)
https://doi.org/10.1007/s00601-015-1029-1

Synthesis of sulfonated carbon-based solid acid as a novel and efficient nanocatalyst for the preparation of highly functionalized piperidines and acylals: a DFT study

Zahra Hoseinabadi, Seied Ali Pourmousavi and Mahdi Zamani
Research on Chemical Intermediates 42 (6) 6105 (2016)
https://doi.org/10.1007/s11164-016-2448-4

Theoretical studies on the conformation of large carbocyclic rings. I. 5,6,11,12,17,18-Hexahydrotribenzo[ a,e,i ]cyclododecane (1,2;5,6;9,10-tribenzododeca-1,5,8-triene)

Ibon Alkorta and José Elguero
Tetrahedron Letters 57 (17) 1838 (2016)
https://doi.org/10.1016/j.tetlet.2016.03.044

Effect of multiple and adjacent cage occupancies on host-guest interaction and NMR chemical shifts in gas hydrates

Surinder Pal Kaur and C.N. Ramachandran
Computational and Theoretical Chemistry 1092 57 (2016)
https://doi.org/10.1016/j.comptc.2016.07.029

Optical Rotation Calculations for a Set of Pyrrole Compounds

Shokouh Haghdani, Odd R. Gautun, Henrik Koch and Per-Olof Åstrand
The Journal of Physical Chemistry A 120 (37) 7351 (2016)
https://doi.org/10.1021/acs.jpca.6b07004

A theoretical and experimental NMR study of BODIPY 493/503: difluoro{2‐[1‐(3,5‐dimethyl‐2H‐pyrrol‐2‐ylidene‐N)ethyl]‐3,5‐dimethyl‐1H‐pyrrolato‐N}boron

María Luisa Jimeno, María Teresa Benito, Elisa García Doyagüez, Rosa M. Claramunt, Dionisia Sanz, Marta Marín‐Luna, Ibon Alkorta and José Elguero
Magnetic Resonance in Chemistry 54 (8) 684 (2016)
https://doi.org/10.1002/mrc.4438

Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation

Tamar Zelovich, Leeor Kronik and Oded Hod
The Journal of Physical Chemistry C 120 (28) 15052 (2016)
https://doi.org/10.1021/acs.jpcc.6b03838

Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters

Shokouh Haghdani, Bård Helge Hoff, Henrik Koch and Per-Olof Åstrand
The Journal of Physical Chemistry A 120 (40) 7973 (2016)
https://doi.org/10.1021/acs.jpca.6b08899

Solid state structural and theoretical investigations of a biologically active chalcone

Asghar Abbas, Halil Gökce, Semiha Bahceli, Michael Bolte and Muhammad Moazzam Naseer
Journal of Molecular Structure 1112 124 (2016)
https://doi.org/10.1016/j.molstruc.2016.02.023

Unprecedented Spectroscopic and Computational Evidence for Allenyl and Propargyl Titanocene(IV) Complexes: Electrophilic Quenching of Their Metallotropic Equilibrium

Ana Belén Ruiz‐Muelle, Pascual Oña‐Burgos, Manuel A. Ortuño, J. Enrique Oltra, Ignacio Rodríguez‐García and Ignacio Fernández
Chemistry – A European Journal 22 (7) 2427 (2016)
https://doi.org/10.1002/chem.201504281

Calculations of magnetically induced current densities: theory and applications

Dage Sundholm, Heike Fliegl and Raphael J.F. Berger
WIREs Computational Molecular Science 6 (6) 639 (2016)
https://doi.org/10.1002/wcms.1270

The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations

Carla I. Nieto, Pilar Cabildo, Rosa M. Claramunt, et al.
Structural Chemistry 27 (2) 705 (2016)
https://doi.org/10.1007/s11224-015-0704-7

Relativistic effects on the aromaticity of the halogenated benzenes: C6X6, X = H, F, Cl, Br, I, At

Rodrigo Ramírez-Tagle, Leonor Alvarado-Soto, Andrés Villavicencio-Wastavino and Luis Alvarez-Thon
Physical Chemistry Chemical Physics 18 (36) 25751 (2016)
https://doi.org/10.1039/C6CP05265G

Gauge-Invariant Formulation of Circular Dichroism

Nathaniel Raimbault, Paul L. de Boeij, Pina Romaniello and J. A. Berger
Journal of Chemical Theory and Computation 12 (7) 3278 (2016)
https://doi.org/10.1021/acs.jctc.6b00068

Spectroscopic (vibrational, NMR and UV–vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde

Ashgar Abbas, Halil Gökce and Semiha Bahçeli
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 152 596 (2016)
https://doi.org/10.1016/j.saa.2015.01.099

Silica-Supported Tungsten Neosilyl Oxo Precatalysts: Impact of the Podality on Activity and Stability in Olefin Metathesis

D. Grekov, Y. Bouhoute, K. C. Szeto, N. Merle, A. De Mallmann, F. Lefebvre, C. Lucas, I. Del Rosal, L. Maron, R. M. Gauvin, L. Delevoye and M. Taoufik
Organometallics 35 (13) 2188 (2016)
https://doi.org/10.1021/acs.organomet.6b00220

Accessing Realistic Models for the WO3–SiO2 Industrial Catalyst through the Design of Organometallic Precursors

Y. Bouhoute, D. Grekov, K. C. Szeto, N. Merle, A. De Mallmann, F. Lefebvre, G. Raffa, I. Del Rosal, L. Maron, R. M. Gauvin, L. Delevoye and M. Taoufik
ACS Catalysis 6 (1) 1 (2016)
https://doi.org/10.1021/acscatal.5b01744

Revisiting an old concept: the coupled oscillator model for VCD. Part 2: implications of the generalised coupled oscillator mechanism for the VCD robustness concept

Valentin Paul Nicu
Physical Chemistry Chemical Physics 18 (31) 21213 (2016)
https://doi.org/10.1039/C6CP01283C

Hypo-electronic triple-decker sandwich complexes: synthesis and structural characterization of [(Cp*Mo)2{μ–η6:η6-B4H4E-Ru(CO)3}] (E = S, Se, Te or Ru(CO)3 and Cp* = η5-C5Me5)

Bijan Mondal, Moulika Bhattacharyya, Babu Varghese and Sundargopal Ghosh
Dalton Transactions 45 (27) 10999 (2016)
https://doi.org/10.1039/C6DT01214K

Perimeter ring currents in benzenoids from Pauling bond orders

Patrick W. Fowler, Wendy Myrvold, Daniel Jenkinson and William H. Bird
Physical Chemistry Chemical Physics 18 (17) 11756 (2016)
https://doi.org/10.1039/C5CP07000G

Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van Damme, Guillaume Acke, Remco W. A. Havenith and Patrick Bultinck
Physical Chemistry Chemical Physics 18 (17) 11746 (2016)
https://doi.org/10.1039/C5CP07170D

Theoretical analysis of NMR shieldings in XSe and XTe (X = Si, Ge, Sn and Pb): the spin-rotation constant saga

Taye Beyene Demissie
Physical Chemistry Chemical Physics 18 (4) 3112 (2016)
https://doi.org/10.1039/C5CP07025B

Boron avoids cycloalkane-like structures in the LinBnH2n series

Alejandro Vásquez-Espinal, Juan J. Torres-Vega, Luis Alvarez-Thon, et al.
New Journal of Chemistry 40 (3) 2007 (2016)
https://doi.org/10.1039/C5NJ02051D

Coordination–Insertion of Norbornene at Gold: A Mechanistic Study

Feriel Rekhroukh, Laura Estevez, Christian Bijani, Karinne Miqueu, Abderrahmane Amgoune and Didier Bourissou
Organometallics 35 (7) 995 (2016)
https://doi.org/10.1021/acs.organomet.6b00040

Thiol–thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV–vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule

Halil Gökce, Nuri Öztürk, Ümit Ceylan, Yelda Bingöl Alpaslan and Gökhan Alpaslan
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 163 170 (2016)
https://doi.org/10.1016/j.saa.2016.03.041

Modified participation ratio approach: application to edge-localized states in carbon nanoclusters

A.V. Luzanov
Functional Materials 23 (4) 599 (2016)
https://doi.org/10.15407/fm23.04.420

Aromatic changes in isoelectronic derivatives of phenalenyl radicals by central carbon replacement

Goar Sánchez-Sanz, Cristina Trujillo, Ibon Alkorta and José Elguero
Tetrahedron 72 (31) 4690 (2016)
https://doi.org/10.1016/j.tet.2016.06.050

THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN

Serpil Eryılmaz, Kerem Mesci, Melek Gül and Ersin İnkaya
ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering 17 (AFG5 SPECIAL ISSUE) 641 (2016)
https://doi.org/10.18038/aubtda.267054

Multicomponent reactions of phosphines, enynedioates and benzylidene malononitriles generated highly substituted cyclopentenes through an unexpected phosphine α-addition-δ-evolvement of an anion pathway

Shih-Ching Chuang, Shih-Ping Sung, Jie-Cheng Deng, Mong-Feng Chiou and Day-Shin Hsu
Organic & Biomolecular Chemistry 14 (7) 2306 (2016)
https://doi.org/10.1039/C5OB02445E

Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence

Shokouh Haghdani, Per-Olof Åstrand and Henrik Koch
Journal of Chemical Theory and Computation 12 (2) 535 (2016)
https://doi.org/10.1021/acs.jctc.5b00721

Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole

Serpil Eryılmaz, Melek Gül, Ersin İnkaya, Önder İdil and Namık Özdemir
Journal of Molecular Structure 1122 219 (2016)
https://doi.org/10.1016/j.molstruc.2016.05.081

Expanding DP4: application to drug compounds and automation

Kristaps Ermanis, Kevin E. B. Parkes, Tatiana Agback and Jonathan M. Goodman
Organic & Biomolecular Chemistry 14 (16) 3943 (2016)
https://doi.org/10.1039/C6OB00015K

Magnetic field oscillations of the critical current in long ballistic graphene Josephson junctions

Péter Rakyta, Andor Kormányos and József Cserti
Physical Review B 93 (22) (2016)
https://doi.org/10.1103/PhysRevB.93.224510

Finding the Right Candidate for the Right Position: A Fast NMR-Assisted Combinatorial Method for Optimizing Nucleic Acids Binders

Ester Jiménez-Moreno, Laura Montalvillo-Jiménez, Andrés G. Santana, Ana M. Gómez, Gonzalo Jiménez-Osés, Francisco Corzana, Agatha Bastida, Jesús Jiménez-Barbero, Francisco Javier Cañada, Irene Gómez-Pinto, Carlos González and Juan Luis Asensio
Journal of the American Chemical Society 138 (20) 6463 (2016)
https://doi.org/10.1021/jacs.6b00328

Ab initio/GIAO‐CCSD(T) 13C NMR study of the rearrangement and dynamic aspects of rapidly equilibrating tertiary carbocations, C6 and C7

George A. Olah, G. K. Surya Prakash and Golam Rasul
Journal of Computational Chemistry 37 (1) 70 (2016)
https://doi.org/10.1002/jcc.24019

Beryllepin, C6H6Be, and “Beryllium‐Inserted Benzenes,” C6H6Ben, n = 2–6: A Density Functional Computational Investigation

Annette A. Tabares, Essene L. Waters and Robert W. Zoellner
Heteroatom Chemistry 27 (1) 37 (2016)
https://doi.org/10.1002/hc.21298

Electronic and optical properties of graphene nanoribbons in external fields

Hsien-Ching Chung, Cheng-Peng Chang, Chiun-Yan Lin and Ming-Fa Lin
Physical Chemistry Chemical Physics 18 (11) 7573 (2016)
https://doi.org/10.1039/C5CP06533J

Thermodynamic Evaluation of Aromatic CH/π Interactions and Rotational Entropy in a Molecular Rotor

Salvador Pérez-Estrada, Braulio Rodrı́guez-Molina, Leilei Xiao, Rosa Santillan, Gonzalo Jiménez-Osés, K. N. Houk and Miguel A. Garcia-Garibay
Journal of the American Chemical Society 137 (6) 2175 (2015)
https://doi.org/10.1021/ja512053t

Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets

Daniel H. Friese, Magnus Ringholm, Bin Gao and Kenneth Ruud
Journal of Chemical Theory and Computation 11 (10) 4814 (2015)
https://doi.org/10.1021/acs.jctc.5b00646

Tandem deprotonation/azide–tetrazole tautomerization of 4,6-diazido-N-nitro-1,3,5-triazin-2-amine in dimethylsulfoxide solutions: a theoretical study

S. V. Chapyshev and E. N. Ushakov
Physical Chemistry Chemical Physics 17 (26) 17296 (2015)
https://doi.org/10.1039/C5CP02096D

Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 °C: a theoretical investigation

Iker Del Rosal, Iann C. Gerber, Romuald Poteau and Laurent Maron
New Journal of Chemistry 39 (10) 7703 (2015)
https://doi.org/10.1039/C5NJ01645B

Oximes in the Isoxazolone, Pyrazolone, and 1,2,3-Triazolone Series: Experimental and Computational Investigation of Energies and Structures of E/Z Isomers of α-Oxo-Oximes in the Gas Phase and in Solution

Rainer Koch, Hans-Joachim Wollweber and Curt Wentrup
Australian Journal of Chemistry 68 (9) 1329 (2015)
https://doi.org/10.1071/CH15095

Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approach

Shaun T. Mutter, François Zielinski, James R. Cheeseman, et al.
Physical Chemistry Chemical Physics 17 (8) 6016 (2015)
https://doi.org/10.1039/C4CP05517A

The Raman optical activity of β-d-xylose: where experiment and computation meet

François Zielinski, Shaun T. Mutter, Christian Johannessen, Ewan W. Blanch and Paul L. A. Popelier
Physical Chemistry Chemical Physics 17 (34) 21799 (2015)
https://doi.org/10.1039/C5CP02969D

Observation of Diastereotopic Signals in 15N NMR Spectroscopy

Ibon Alkorta, Christophe Dardonville and José Elguero
Angewandte Chemie International Edition 54 (13) 3997 (2015)
https://doi.org/10.1002/anie.201412144

Theoretical prediction of the optical rotation of chiral molecules in ordered media: A computational study of (Ra)‐1,3‐dimethylallene, (2R)‐2‐methyloxirane, and (2R)‐N‐methyloxaziridine

Maria C. Caputo, Stefano Pelloni and Paolo Lazzeretti
International Journal of Quantum Chemistry 115 (14) 900 (2015)
https://doi.org/10.1002/qua.24930

Patrizia Calaminici, Aurelio Alvarez-Ibarra, Domingo Cruz-Olvera, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel U. Gamboa, Gerald Geudtner, Annick Goursot, Daniel Mejı́a-Rodrı́guez, Dennis R. Salahub, Bernardo Zuniga-Gutierrez and Andreas M. ​Köster
1 (2015)
https://doi.org/10.1007/978-94-007-6169-8_16-2

Homometallic Cubane Clusters: Participation of Three-Coordinated Hydrogen in 60-Valence Electron Cubane Core

K. Yuvaraj, Dipak Kumar Roy, Bijan Mondal, Babu Varghese and Sundargopal Ghosh
Inorganic Chemistry 54 (17) 8673 (2015)
https://doi.org/10.1021/acs.inorgchem.5b01298

On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H 2 molecules

Marzena Jankowska, Teobald Kupka and Leszek Stobiński
Journal of Molecular Graphics and Modelling 62 26 (2015)
https://doi.org/10.1016/j.jmgm.2015.08.009

The origin dependence of the material constants: the permittivity and the inverse permeability

Marco Anelli, Dan Jonsson, Heike Fliegl and Kenneth Ruud
Molecular Physics 113 (13-14) 1899 (2015)
https://doi.org/10.1080/00268976.2015.1021728

Solvent effects on the nitrogen NMR chemical shifts in 1-methylazoles – a theoretical study

Agnieszka Brzyska, Piotr Borowski and Krzysztof Woliński
New Journal of Chemistry 39 (12) 9627 (2015)
https://doi.org/10.1039/C5NJ01889G

Theoretical gas to liquid shift of 15N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations

Iann C. Gerber and Franck Jolibois
Phys. Chem. Chem. Phys. 17 (18) 12222 (2015)
https://doi.org/10.1039/C5CP00722D

Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene

Goar Sánchez-Sanz, Cristina Trujillo, Isabel Rozas and Ibon Alkorta
Physical Chemistry Chemical Physics 17 (22) 14961 (2015)
https://doi.org/10.1039/C5CP00876J

Understanding Zinc(II) Chelation with Quercetin and Luteolin: A Combined NMR and Theoretical Study

Alexandra Primikyri, Gloria Mazzone, Christina Lekka, Andreas G. Tzakos, Nino Russo and Ioannis P. Gerothanassis
The Journal of Physical Chemistry B 119 (1) 83 (2015)
https://doi.org/10.1021/jp509752s

Evaluating the accuracy of density functional theory for calculating 1H and 13C NMR chemical shifts in drug molecules

David E. Hill, Neil Vasdev and Jason P. Holland
Computational and Theoretical Chemistry 1051 161 (2015)
https://doi.org/10.1016/j.comptc.2014.11.007

Novel Neutral Zirconaborane [(Cp2Zr)2B5H11]: An arachno-B3H9 Analogue (Cp = η5-C5H5)

Dipak Kumar Roy, Bijan Mondal, Anangsha De, Subhankar Panda and Sundargopal Ghosh
Organometallics 34 (5) 908 (2015)
https://doi.org/10.1021/om5012853

Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Abhishek Kumar, Ambrish Kumar Srivastava, Shashi Gangwar, et al.
Journal of Molecular Structure 1096 94 (2015)
https://doi.org/10.1016/j.molstruc.2015.04.031

Coupled-cluster theory for atoms and molecules in strong magnetic fields

Stella Stopkowicz, Jürgen Gauss, Kai K. Lange, Erik I. Tellgren and Trygve Helgaker
The Journal of Chemical Physics 143 (7) (2015)
https://doi.org/10.1063/1.4928056

Dual Role of the 1,2,3‐Triazolium Ring as a Hydrogen‐Bond Donor and Anion–π Receptor in Anion‐Recognition Processes

Fabiola Zapata, Lidia Gonzalez, Antonio Caballero, Ibón Alkorta, Jose Elguero and Pedro Molina
Chemistry – A European Journal 21 (27) 9797 (2015)
https://doi.org/10.1002/chem.201500231

Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods

Boris Maryasin, Martin Olbrich, Dirk Trauner and Christian Ochsenfeld
Journal of Chemical Theory and Computation 11 (3) 1020 (2015)
https://doi.org/10.1021/ct5011505

MP2 calculation of 77Se NMR chemical shifts taking into account relativistic corrections

Yury Yu. Rusakov, Irina L. Rusakova and Leonid B. Krivdin
Magnetic Resonance in Chemistry 53 (7) 485 (2015)
https://doi.org/10.1002/mrc.4226

Comparing spectroscopic and electrochemical properties of complexes of type Cp’M(η3-C3H5)(CO)2 (Cp’ = Cp, Ind, Flu): A complementary experimental and DFT study

Isabel S. Gonçalves, Luís F. Veiros, Carla A. Gamelas, et al.
Journal of Organometallic Chemistry 792 154 (2015)
https://doi.org/10.1016/j.jorganchem.2015.04.001

A Computational Study of Vicinal Fluorination in 2,3‐Difluorobutane: Implications for Conformational Control in Alkane Chains

Stephen J. Fox, Stephanie Gourdain, Anton Coulthurst, Clare Fox, Ilya Kuprov, Jonathan W. Essex, Chris‐Kriton Skylaris and Bruno Linclau
Chemistry – A European Journal 21 (4) 1682 (2015)
https://doi.org/10.1002/chem.201405317

A multinuclear magnetic resonance study of fluoro derivatives of hydroxybenzaldehydes

Dionisia Sanz, Carla Nieto, Rosa M. Claramunt, Ibon Alkorta and José Elguero
Magnetic Resonance in Chemistry 53 (8) 624 (2015)
https://doi.org/10.1002/mrc.4260

Experimental and Theoretical Investigations of the Bromination of Phenols with β and γ Aliphatic Substituents, including Rings

Jinsong Zhang, Xiao Chang, Erich C. Bowman, Carter J. Holt, Michael W. Lodewyk, Randy M. Miller and Guangming Xia
The Journal of Organic Chemistry 80 (18) 9292 (2015)
https://doi.org/10.1021/acs.joc.5b01866

NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules

Taye B. Demissie, Michał Jaszuński, Elena Malkin, Stanislav Komorovský and Kenneth Ruud
Molecular Physics 113 (13-14) 1576 (2015)
https://doi.org/10.1080/00268976.2014.993343

Structural, electronic and magnetic properties of some early vs late transition dimetallaborane clusters – A theoretical investigation

Kandasamy Bharathi, Lalshab Beerma, Chinnasamy Santhi, Bellie Sundaram Krishnamoorthy and Jean-François Halet
Journal of Organometallic Chemistry 792 220 (2015)
https://doi.org/10.1016/j.jorganchem.2015.05.057

Synthesis and chemistry of the open-cage cobaltaheteroborane cluster [{(η5-C5Me5)Co}2B2H2Se2]: a combined experimental and theoretical study

Subrat Kumar Barik, Vincent Dorcet, Thierry Roisnel, Jean-François Halet and Sundargopal Ghosh
Dalton Transactions 44 (32) 14403 (2015)
https://doi.org/10.1039/C5DT01511A

Computational investigation on the intramolecular resonance-inhibited hydrogen bonding: a new type of interaction versus the RAHB model

Ehsan Masumian and Alireza Nowroozi
Theoretical Chemistry Accounts 134 (7) (2015)
https://doi.org/10.1007/s00214-015-1683-x

Opsin Effect on the Electronic Structure of the Retinylidene Chromophore in Rhodopsin

Eduardo M. Sproviero
Journal of Chemical Theory and Computation 11 (3) 1206 (2015)
https://doi.org/10.1021/ct500612n

Libcint: An efficient general integral library for Gaussian basis functions

Qiming Sun
Journal of Computational Chemistry 36 (22) 1664 (2015)
https://doi.org/10.1002/jcc.23981

Geometry Flexibility of Copper Iodide Clusters: Variability in Luminescence Thermochromism

Quentin Benito, Xavier F. Le Goff, Gregory Nocton, Alexandre Fargues, Alain Garcia, Aurélie Berhault, Samia Kahlal, Jean-Yves Saillard, Charlotte Martineau, Julien Trébosc, Thierry Gacoin, Jean-Pierre Boilot and Sandrine Perruchas
Inorganic Chemistry 54 (9) 4483 (2015)
https://doi.org/10.1021/acs.inorgchem.5b00321

Automatic algorithms for completeness‐optimization of Gaussian basis sets

Susi Lehtola
Journal of Computational Chemistry 36 (5) 335 (2015)
https://doi.org/10.1002/jcc.23802

Observation of Diastereotopic Signals in 15N NMR Spectroscopy

Ibon Alkorta, Christophe Dardonville and José Elguero
Angewandte Chemie 127 (13) 4069 (2015)
https://doi.org/10.1002/ange.201412144

N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

Aneta Jezierska
Journal of Molecular Modeling 21 (3) (2015)
https://doi.org/10.1007/s00894-015-2587-3

Intramolecular Halogen Bonding in Solution: 15N, 13C, and 19F NMR Studies of Temperature and Solvent Effects

Rachel A. Thorson, Garrett R. Woller, Zakarias L. Driscoll, Brooke E. Geiger, Crystal A. Moss, Ashley L. Schlapper, Erin D. Speetzen, Eric Bosch, Máté Erdélyi and Nathan P. Bowling
European Journal of Organic Chemistry 2015 (8) 1685 (2015)
https://doi.org/10.1002/ejoc.201403671

Relative affinity of bambus[6]uril towards halide ions: A DFT/GIAO approach in the gas phase, and in the presence of the solvent employing discrete and discrete-continuum models

Jorge S. Gancheff and Pablo A. Denis
Computational and Theoretical Chemistry 1064 35 (2015)
https://doi.org/10.1016/j.comptc.2015.03.028

Li7(BH)5+: a new thermodynamically favored star-shaped molecule

Juan J. Torres-Vega, Alejandro Vásquez-Espinal, Maria J. Beltran, et al.
Physical Chemistry Chemical Physics 17 (29) 19602 (2015)
https://doi.org/10.1039/C5CP02006A

Electron‐Precise 1,3‐Bishomocubanes – A Combined Experimental and Theoretical Study

Subrat Kumar Barik, Chokkapu Eswara Rao, K. Yuvaraj, R. Jagan, Samia Kahlal, Jean‐François Halet and Sundargopal Ghosh
European Journal of Inorganic Chemistry 2015 (33) 5556 (2015)
https://doi.org/10.1002/ejic.201501165

A theoretical study of potentially observable chirality-sensitive NMR effects in molecules

Piotr Garbacz, Janusz Cukras and Michał Jaszuński
Physical Chemistry Chemical Physics 17 (35) 22642 (2015)
https://doi.org/10.1039/C5CP02870A

1,3,4‐Thiadiazolidine‐2,5‐dione: Crystal Structure, Calculation of Aromaticity and Photodecomposition Quantum Yield

Thorbjørn J. Morsing, Magnus Schau‐Magnussen and Anders Døssing
Journal of Heterocyclic Chemistry 52 (2) 392 (2015)
https://doi.org/10.1002/jhet.2055

Structural and kinetic insights into the mechanism for ring opening metathesis polymerization of norbornene with [RuCl2(PPh3)2(piperidine)] as initiator complex

Ronaldo J. Fernandes, Tiago B. Silva, Benedito S. Lima-Neto and Roberto L.A. Haiduke
Journal of Molecular Catalysis A: Chemical 410 58 (2015)
https://doi.org/10.1016/j.molcata.2015.09.002

Fully relativistic self-consistent field under a magnetic field

Ryan D. Reynolds and Toru Shiozaki
Physical Chemistry Chemical Physics 17 (22) 14280 (2015)
https://doi.org/10.1039/C4CP04027A

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA‐1

Hannelore Goossens, Thomas S. A. Heugebaert, Busra Dereli, Melissa Van Overtveldt, Ozlem Karahan, Ilknur Dogan, Michel Waroquier, Veronique Van Speybroeck, Viktorya Aviyente, Saron Catak and Christian V. Stevens
European Journal of Organic Chemistry 2015 (6) 1211 (2015)
https://doi.org/10.1002/ejoc.201403457

Unexpected dimerization of 1,3‐dimethyl‐5‐methylenebarbituric acid revealed by a combined experimental and computational study

Bernd Doser, Kamal Sweidan, Norbert Kuhn and Christian Ochsenfeld
Journal of Physical Organic Chemistry 28 (5) 354 (2015)
https://doi.org/10.1002/poc.3417

Experimental and Computational 77Se NMR Investigations of the Cyclic Eight-Membered Selenium Imides 1,3,5,7-Se4(NR)4 (R = Me, tBu) and 1,5-Se6(NMe)2

Aino J. Karhu, Olli J. Pakkanen, J. Mikko Rautiainen, Raija Oilunkaniemi, Tristram Chivers and Risto S. Laitinen
Inorganic Chemistry 54 (10) 4990 (2015)
https://doi.org/10.1021/acs.inorgchem.5b00582