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ORCIDJournal of Computational Chemistry, Volume 39
Volume 39, Number 1, January 2018
- Suliman Adam
, Michaela Knapp-Mohammady, Jun Yi, Ana-Nicoleta Bondar:
Revised CHARMM force field parameters for iron-containing cofactors of photosystem II. 7-20 - Stefano Pelloni, Paolo Lazzeretti:
Polygonal current models for polycyclic aromatic hydrocarbons and graphene sheets of various shapes. 21-34 - John Hamilton, Evangelia Kotsikorou:
Parameterization of the GPR119 Receptor Agonist AR231453. 35-41 - Giuseppe Sciortino, Jaime Rodríguez-Guerra Pedregal, Agustí Lledós, Eugenio Garribba, Jean-Didier Maréchal:
Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques. 42-51 - Luis Alvarez-Thon, Liliana Mammino:
Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities. 52-60
- Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka:
GenIce: Hydrogen-Disordered Ice Generator. 61-64
Volume 39, Number 2, January 2018
- Ma del Refugio Cuevas-Flores, Marco García-Revilla, Massimiliano Bartolomei:
Noncovalent interactions between cisplatin and graphene prototypes. 71-80 - Torben Steenbock, Carmen Herrmann:
Toward an automated analysis of exchange pathways in spin-coupled systems. 81-92 - Enrique M. Cabaleiro-Lago, Berta Fernández, Jesús Rodríguez-Otero:
Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods. 93-104 - Yoshifumi Nishimura, Hiromi Nakai:
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations. 105-116 - Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tian Lu, Shubin Liu:
Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. 117-129 - Adrian Calborean, Cristian Morari, Pascale Maldivi:
Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene. 130-138
Volume 39, Number 3, January 2018
- Yasuhiro Imada, Haruki Nakamura, Yu Takano:
Density functional study of porphyrin distortion effects on redox potential of heme. 143-150 - Debdutta Chakraborty, Pratim Kumar Chattaraj:
Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand. 151-160 - Debdutta Chakraborty, Pratim Kumar Chattaraj:
Host-guest interactions between octa acid and cations/nucleobases. 161-175
- Anna Bronova, Thomas Bredow, Robert Glaum, Mark J. Riley, Werner Urland:
BonnMag: Computer program for ligand-field analysis of f n systems within the angular overlap model. 176-186
Volume 39, Number 4, February 2018
- Al'ona Furmanchuk, James E. Saal, Jeff W. Doak, Gregory B. Olson, Alok N. Choudhary, Ankit Agrawal:
Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach. 191-202 - Tomonari Sumi, Yutaka Maruyama, Ayori Mitsutake, Kenji Mochizuki, Kenichiro Koga:
Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy. 202-217 - Bao Wang, Chengzhang Wang, Kedi Wu, Guo-Wei Wei:
Breaking the polar-nonpolar division in solvation free energy prediction. 217-233
- Satoshi Maeda, Yu Harabuchi, Makito Takagi, Kenichiro Saita, Kimichi Suzuki, Tomoya Ichino, Yosuke Sumiya, Kanami Sugiyama, Yuriko Ono:
Implementation and performance of the artificial force induced reaction method in the GRRM17 program. 233-251
Volume 39, Number 5, February 2018
- François Godey, Alexandre Fleury, Aziz Ghoufi, Armand Soldera:
The extent of the glass transition from molecular simulation revealing an overcrank effect. 255-261 - Sam Azadi, Ranber Singh, Thomas D. Kühne:
Nuclear quantum effects induce metallization of dense solid molecular hydrogen. 262-268 - Mohsen Abbaspour, Hamed Akbarzadeh, Sirous Salemi, Khodanazar Pirfalak:
Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD-like model. 269-278
- Sandro Jurinovich, Lorenzo Cupellini, Ciro A. Guido, Benedetta Mennucci:
EXAT: EXcitonic analysis tool. 279-286
Volume 39, Number 6, March 2018
- Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka:
Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity. 293-306 - Ruixing Wang, Mikhail Ozhgibesov, Hajime Hirao:
Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics. 307-318 - Paul Murphy, Jeremy P. Coe, Martin J. Paterson:
Development of spin-orbit coupling for stochastic configuration interaction techniques. 319-327 - Simone Calvello, Matteo Piccardo, Shashank Vittal Rao, Alessandro Soncini:
CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes. 328-337
- Chao Huang, Wenjian Liu, Yunlong Xiao, Mark R. Hoffmann:
Erratum: "iVI: An iterative vector interaction method for large eigenvalue problems" [J. Comput. Chem. 38 2481 (2017)]. 338
Volume 39, Number 7, March 2018
- Arpita Varadwaj, Pradeep R. Varadwaj, Koichi Yamashita:
Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like! 343-350 - Ugur Bozkaya:
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation. 351-360 - Majda Misini Ignjatovic, Paulius Mikulskis, Pär Söderhjelm, Ulf Ryde:
Can MM/GBSA calculations be sped up by system truncation? 361-372 - Michael Trumm:
On the isotropy of induced multipole moments in heavy ion complexes. 373-379
Volume 39, Number 8, March 2018
- Nikoleta Ivanova, Anela N. Ivanova:
Testing the limits of model membrane simulations - bilayer composition and pressure scaling. 387-396 - Himanshu Goel, Zachary W. Windom, Amber A. Jackson, Neeraj Rai:
Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2. 397-406 - Ivantha Guruge, Ghazaleh Taherzadeh, Jian Zhan, Yaoqi Zhou, Yuedong Yang:
B-factor profile prediction for RNA flexibility using support vector machines. 407-411 - Krishna Kant Singh, Stephane Redon:
Single-pass incremental force updates for adaptively restrained molecular dynamics. 412-423 - Roland Tóbiás, Attila G. Császár, László Gyevi-Nagy, Gyula Tasi:
Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane. 424-437
- Yana Kholod, Michael DeFilippo, Brittany Reed, Danielle Valdez, Grant Gillan, Dmytro Kosenkov:
Excitation energy transfer pathways in light-harvesting proteins: Modeling with PyFREC. 438-449
Volume 39, Number 9, April 2018
Preface
- Shridhar R. Gadre, C. H. Suresh:
Preface. 457
- Antonio Bauzá, Saikat Kumar Seth, Antonio Frontera:
Molecular electrostatic potential and "atoms-in-molecules" analyses of the interplay between π-hole and lone pair···π/X-H···π/metal···π interactions. 458-463 - Peter Politzer, Jane S. Murray:
σ-holes and π-holes: Similarities and differences. 464-471 - Slawomir J. Grabowski:
Two faces of triel bonds in boron trihalide complexes. 472-480 - Changwei Wang, Yuzhuang Fu, Lina Zhang, David Danovich, Sason Shaik, Yirong Mo:
Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? 481-487 - Padinjare Veetil Bijina, Cherumuttathu H. Suresh, Shridhar R. Gadre:
Electrostatics for probing lone pairs and their interactions. 488-499 - Steve Scheiner:
Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. 500-510 - Guillaume Acke, Sofie Van Damme, Remco W. A. Havenith, Patrick Bultinck:
Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions. 511-519
Volume 39, Number 10, April 2018
Cover Image
- Cover Image, Volume 39, Issue 10. i
- Cover Image, Volume 39, Issue 10. ii
- Boris Galabov, Valia Nikolova, Diana Cheshmedzhieva, Boriana Hadjieva, Henry F. Schaefer III:
Hyperconjugative effects in π-hydrogen bonding: Theory and experiment. 527-534 - Debdutta Chakraborty, Pratim Kumar Chattaraj:
Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study. 535-545 - Ibon Alkorta, Joseph C. R. Thacker, Paul L. A. Popelier:
An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I). 546-556 - Freija De Vleeschouwer, Mats Denayer, Balázs Pintér, Paul Geerlings, Frank De Proft:
Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis. 557-572 - Ekaterina Bartashevich, Vladimir G. Tsirelson:
A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds. 573-580 - Piero Macchi, Fabio Ragaini, Nicola Casati, Anna Krawczuk, Angelo Sironi:
Experimental and theoretical electron density of intermediates in palladium-phenanthroline catalyzed carbonylation of amines and reductive carbonylation of nitroarenes. 581-586 - Giovanni Macetti, Leonardo Lo Presti, Carlo Gatti:
Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis. 587-603 - Paul L. A. Popelier:
A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms. 604-613
Volume 39, Number 11, April 2018
- Cover Image, Volume 39, Issue 11. i
- Trung Hai Nguyen, Huan-Xiang Zhou, David D. L. Minh:
Using the fast fourier transform in binding free energy calculations. 621-636 - Chiara Ricca, Frédéric Labat, Claudia Zavala, Nino Russo, Carlo Adamo, Gabriel Merino, Emilia Sicilia:
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. 637-647 - Jakub Krajniak, Zidan Zhang, Sudharsan Pandiyan, Eric Nies, Giovanni Samaey:
Reverse mapping method for complex polymer systems. 648-664 - Minh Khoa Nguyen, Léonard Jaillet, Stéphane Redon:
ART-RRT: As-Rigid-As-Possible exploration of ligand unbinding pathways. 665-678 - Mohammadreza Eidi, Mohsen Vafaee, Mitra Rooein:
Complementary version of fermion coupled coherent states method and gram-schmidt algorithm: Theory and applications for electronic states of and. 679-684 - Ximena Zarate, Mario Saavedra-Torres, Angela Rodriguez-Serrano, Tatiana Gomez, Eduardo Schott:
Exploring the relevance of thiophene rings as bridge unit in acceptor-bridge-donor dyes on self-aggregation and performance in DSSCs. 685-698
Volume 39, Number 12, May 2018
- Cover Image, Volume 39, Issue 12. i
- Jonathan Higham, Richard H. Henchman:
Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systems. 705-710 - Rasmus Fonseca, Dominik Budday, Henry van den Bedem:
Collision-free poisson motion planning in ultra high-dimensional molecular conformation spaces. 711-720 - Karteek K. Bejagam, Samrendra Singh, Sanket A. Deshmukh:
Development of non-bonded interaction parameters between graphene and water using particle swarm optimization. 721-734 - Federica Maschietto, Marco Campetella, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini:
How are the charge transfer descriptors affected by the quality of the underpinning electronic density? 735-742 - Per E. M. Siegbahn:
Is there computational support for an unprotonated carbon in the E4 state of nitrogenase? 743-747
- Nivedita Rajendiran, Jacob D. Durrant:
Pyrite: A blender plugin for visualizing molecular dynamics simulations using industry-standard rendering techniques. 748-755
Volume 39, Number 13, May 2018
- Cover Image, Volume 39, Issue 13. i
- Torsten Sachse, Todd J. Martínez, Benjamin Dietzek, Martin Presselt:
A program for automatically predicting supramolecular aggregates and its application to urea and porphin. 763-772 - Beibei An, Keke Wen, Songyan Feng, Xiao Pan, Wenpeng Wu, Xugeng Guo, Jinglai Zhang:
Theoretical insights into the 1D-charge transport properties in a series of hexaazatrinaphthylene-based discotic molecules. 773-779 - Suranjan Shil, Carmen Herrmann:
Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals. 780-787
- Jan P. Unsleber, Thomas Dresselhaus, Kevin Klahr, David Schnieders, Michael Böckers, Dennis Barton, Johannes Neugebauer:
Serenity: A subsystem quantum chemistry program. 788-798 - Min Zheng, Mark P. Waller:
Yoink: An interaction-based partitioning API. 799-806 - Alexey V. Odinokov, Nikita O. Dubinets, Alexander A. Bagaturyants:
pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments. 807-814
Volume 39, Number 14, May 2018
- Cover Image, Volume 39, Issue 14. i
- Mikhail S. Bukharov, Valery G. Shtyrlin, Edward M. Gilyazetdinov, Nikita Yu. Serov, Timur I. Madzhidov:
Hydration of copper(II) amino acids complexes. 821-826 - Sankar Ghorai, Pinaki Chaudhury:
Predicting stability limits for pure and doped dicationic noble gas clusters undergoing coulomb explosion: A parallel tempering based study. 827-838 - Sarah N. Johnson, Gregory S. Tschumper:
Hydrogen bonding in the mixed HF/HCl dimer: Is it better to give or receive? 839-843 - Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, Reinhold F. Fink:
Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). 844-852 - Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska-Pisklak:
Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations. 853-861 - Luis Alvarez-Thon, Natalia Inostroza-Pino:
Spin-orbit effects on magnetically induced current densities in the () clusters. 862-868
Volume 39, Number 15, June 2018
- Cover Image, Volume 39, Issue 15. i
- Enhua Xu, Seiichiro L. Ten-no:
Partially linearized external models to active-space coupled-cluster through connected hextuple excitations. 875-880 - Bai Amutha Anjali, Cherumuttathu H. Suresh:
Predicting reduction potentials of 1, 3, 6-triphenyl fulvenes using molecular electrostatic potential analysis of substituent effects. 881-888 - Chuancai Sun, Lijuan Zhu, Chao Zhang, Ce Song, Cuihong Wang, Meiling Zhang, Yaoming Xie, Henry F. Schaefer III:
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies. 889-900 - Cherumuttathu H. Suresh, Neetha Mohan, Therese Davis Della:
A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen. 901-908 - Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu:
Automated error control in divide-and-conquer self-consistent field calculations. 909-916
- João Paulo Ataide Martins, Marco Antônio Rougeth de Oliveira, Mário Sérgio Oliveira de Queiroz:
Web-4D-QSAR: A web-based application to generate 4D-QSAR descriptors. 917-924
Volume 39, Number 16, June 2018
- Cover Image, Volume 39, Issue 16. i
- Takafumi Shiraogawa, Masahiro Ehara, Sandro Jurinovich, Lorenzo Cupellini, Benedetta Mennucci:
Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems. 931-935
- Harsh Bhatia, Attila Gyulassy, Vincenzo Lordi, John E. Pask, Valerio Pascucci, Peer-Timo Bremer:
TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems. 936-952 - Petar Zuvela, Jonathan David, Ming Wah Wong:
Interpretation of ANN-based QSAR models for prediction of antioxidant activity of flavonoids. 953-963 - Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, Tetsuya Taketsugu:
All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects. 964-972 - Jurgens Hendrik de Lange, Daniel M. E. van Niekerk, Ignacy Cukrowski:
FALDI-based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions. 973-985 - Karel Mena-Ulecia, Fabian Gonzalez-Norambuena, Ariela Vergara Jaque, Horacio Poblete, William Tiznado, Julio Caballero:
Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations. 986-992 - Rakesh Parida, Santanab Giri:
Negative influence of pKa on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers. 993-998
- Louis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck:
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks. 999-1011
Volume 39, Number 17, June 2018
- Cover Image, Volume 39, Issue 17. i
- Chérif F. Matta:
Quantum crystallography: From the intersection to the union of crystallography and quantum mechanics. 1019-1020
- Lou Massa, Chérif F. Matta:
Quantum crystallography: A perspective. 1021-1028 - Vladimir G. Tsirelson:
Early days of quantum crystallography: A personal account. 1029-1037 - Walter Polkosnik, Lou Massa:
Single determinant N-representability and the kernel energy method applied to water clusters. 1038-1043 - Stijn Fias, Farnaz Heidar-Zadeh, James S. M. Anderson, Paul W. Ayers, Robert G. Parr:
A reference-free stockholder partitioning method based on the force on electrons. 1044-1050 - James S. M. Anderson, Paul W. Ayers:
The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion. 1051-1058 - Leon Cohen:
The eigenvalue problem in phase space. 1059-1067 - Carol Frishberg, Leon Cohen:
Contracted Schrödinger equation in quantum phase-space. 1068-1075
Volume 39, Number 18, July 2018
Cover Image
- Cover Image, Volume 39, Issue 18. i
- Viraht Sahni:
Generalization of the Schrödinger Theory of Electrons. 1083-1089 - Tymofii Yu. Nikolaienko, Eugene S. Kryachko, Grygoriy A. Dolgonos:
On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60. 1090-1102 - Jesús Jara-Cortés, Jesús Hernández-Trujillo:
Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method. 1103-1111 - Carlo Gatti, Giovanni Macetti, Russell J. Boyd, Chérif F. Matta:
An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States. 1112-1128 - Christopher Farley, Amit Aggarwal, Sunaina Singh, Aaron Dolor, Philip To, Alexander Falber, Maxwell J. Crossley, Charles Michael Drain:
A Structural Model of Nitro-Porphyrin Dyes Based on Spectroscopy and Density Functional Theory. 1129-1142 - Francesco Caruso, Sarah Paumier, Miriam Rossi:
X-Ray Crystal Structure of Embelin and Its DFT Scavenging of Superoxide Radical. 1143-1148 - Marco Farren-Dai, Stanley Cameron, Michel B. Johnson, Khashayar Ghandi:
Crystal Structure and Properties of Imidazo-Pyridine Ionic Liquids. 1149-1157 - Mohamed F. Shibl, Salvador Moncho, Edward N. Brothers:
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules. 1158-1167
Volume 39, Number 19, July 2018
- Cover Image, Volume 39, Issue 19. i
- Miroslaw Jablonski:
Hydride-Triel Bonds. 1177-1191 - Noriyuki Yoshii, Yoshimichi Andoh, Susumu Okazaki:
Pressure tensor for electrostatic interaction calculated by fast multipole method with periodic boundary condition. 1192-1199 - David D. L. Minh:
Power transformations improve interpolation of grids for molecular mechanics interaction energies. 1200-1207 - Julia Schacht, Johannes Horst Budau, Nicola Gaston, Beate Paulus:
Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water. 1208-1214 - Andrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B. Brück, Walter Thiel:
Molecular dynamics study of taxadiene synthase catalysis. 1215-1225 - Bikramjit Sharma, Amalendu Chandra:
Nature of hydration shells of a polyoxy-anion with a large cationic centre: The case of iodate ion in water. 1226-1235 - Ashley L. Shoaf, Craig A. Bayse:
Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices. 1236-1248 - Alvaro J. Lopez, Leandro Martínez:
Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations. 1249-1258 - Lisa A. Fredin, Thomas C. Allison:
Semiempirical configuration interaction calculations for ru-centered dyes. 1259-1266 - Hamed Akbarzadeh, Mohsen Abbaspour, Esmat Mehrjouei, Samira Ramezanzadeh:
Pt-Co nanocluster in hollow carbon nanospheres. 1267-1274 - Ruslan Shupanov, Alexander Chertovich, Pavel Kos:
Micellar polymerization: Computer simulations by dissipative particle dynamics. 1275-1284 - Joachim Laun, Daniel Vilela Oliveira, Thomas Bredow:
Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations. 1285-1290 - Tomonori Hayami, Kota Kasahara, Haruki Nakamura, Junichi Higo:
Molecular dynamics coupled with a virtual system for effective conformational sampling. 1291-1299 - Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska-Pisklak:
Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions. 1300-1306 - Chung F. Wong:
Steered molecular dynamics simulations for uncovering the molecular mechanisms of drug dissociation and for drug screening: A test on the focal adhesion kinase. 1307-1318 - Toshiyuki Takayanagi, Taiki Nakatomi:
Automated reaction path searches for spin-forbidden reactions. 1319-1326 - Jacek Koput:
Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC2. 1327-1334 - Hannes Konrad Buchholz, Matthias Stein:
Accurate lattice energies of organic molecular crystals from periodic turbomole calculations. 1335-1343
- Henrique S. Fernandes, Maria João Ramos, Nuno M. F. S. A. Cerqueira:
molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian software. 1344-1353 - Daniel J. Mermelstein, Charles Lin, Gard Nelson, Rachael Kretsch, James Andrew McCammon, Ross C. Walker:
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package. 1354-1358
Volume 39, Number 20, July 2018
- Cover Image, Volume 39, Issue 20. 1
- Cover Image, Volume 39, Issue 20. 1
- Eduardo M. Sproviero:
Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers. 1367-1386
- Chihkai Lin:
Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes. 1387-1397 - Peiwen Zhao, Yuxiang Bu:
Azobenzene-bridged diradical janus nucleobases with photo-converted magnetic properties between antiferromagnetic and ferromagnetic couplings. 1398-1405 - Domenico Ninno, Giovanni Cantele, Fabio Trani:
Real-space grid representation of momentum and kinetic energy operators for electronic structure calculations. 1406-1412 - Rebekka Haack, Stephan Schulz, Georg Jansen:
Dispersion interactions between neighboring Bi atoms in (BiH3)2 and Te(BiR2)2. 1413-1423 - Edson F. V. de Carvalho, Orlando Roberto-Neto:
Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3P) with CH3OCHO. 1424-1432 - Tim Raeker, Björn Jansen, Dominik Behrens, Bernd Hartke:
Simulations of optically switchable molecular machines for particle transport. 1433-1443 - Kedi Wu, Zhixiong Zhao, Renxiao Wang, Guo-Wei Wei:
TopP-S: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility. 1444-1454 - Semeho Prince A. Edorh, Stéphane Redon:
Incremental update of electrostatic interactions in adaptively restrained particle simulations. 1455-1469 - Lukasz Wolanski, Dawid Grabarek, Tadeusz Andruniów:
Is the choice of a standard zeroth-order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal? 1470-1480 - Hongyu Zhou, Zheng Dong, Peng Tao:
Recognition of protein allosteric states and residues: Machine learning approaches. 1481-1490 - Kento Kasahara, Hirofumi Sato:
Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution. 1491-1497 - Koichi Ohno, Yoshitomo Kodaya, Hideo Yamakado:
Quantum chemical exploration of formaldehyde clusters (H2CO)n (n = 2-4). 1498-1507 - Mojtaba Alipour:
Dipole moments of molecules with multi-reference character from optimally tuned range-separated density functional theory. 1508-1516 - Jurgens Hendrik de Lange, Ignacy Cukrowski:
Exact and exclusive electron localization indices within QTAIM atomic basins. 1517-1530 - Marco Heinen:
Calculating particle pair potentials from fluid-state pair correlations: Iterative ornstein-zernike inversion. 1531-1543 - Ken Sakata:
Force constant decomposition for penta-coordinated XH3Cl2- (X = C, Si, Ge) structures. 1544-1550 - Shun Sakuraba, Ikuo Fukuda:
Performance evaluation of the zero-multipole summation method in modern molecular dynamics software. 1551-1560 - F. N. N. Pansini, F. A. L. de Souza, C. T. Campos:
Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions. 1561-1567
- Quentin R. Johnson, Richard J. Lindsay, Tongye Shen:
CAMERRA: An analysis tool for the computation of conformational dynamics by evaluating residue-residue associations. 1568-1578
Volume 39, Number 21, August 2018
- Cover Image, Volume 39, Issue 21. C1
- Cover Image, Volume 39, Issue 21. C2
- Laura Lutz-Kappelman, Yuemei Zhang, Gordon J. Miller:
Magnetic ordering and metal-atom site preference in tetragonal CrMnAs: Electronic correlation effects. 1585-1593 - Stanislav M. Avdoshenko:
Fullerene faraday cage keeps magnetic properties of inner cluster pristine. 1594-1598 - Maxim I. Kozlov, Vladimir V. Poddubnyy, Ilya O. Glebov:
Calculation of the excited states properties of LH1 complex of Thermochromatium tepidum. 1599-1606 - Anna V. Romanova, Konstantin Lyssenko, Ivan Ananyev:
Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond. 1607-1616 - Yaqian Wang, Jinfeng Liu, Jinjin Li, Xiao He:
Fragment-based quantum mechanical calculation of protein-protein binding affinities. 1617-1628 - Kumari Soniya, Amalendu Chandra:
Free energy landscapes of prototropic tautomerism in pyridoxal 5′-phosphate schiff bases at the active site of an enzyme in aqueous medium. 1629-1638 - Yang Li, Junsheng Chen, Tian-Shu Chu:
Fluoride anion sensing mechanism of a BODIPY-linked hydrogen-bonding probe. 1639-1647 - Andreas Klamt, Michael Diedenhofen:
A refined cavity construction algorithm for the conductor-like screening model. 1648-1655 - Peter L. Cummins, Babu Kannappan, Jill E. Gready:
Revised mechanism of carboxylation of ribulose-1, 5-biphosphate by rubisco from large scale quantum chemical calculations. 1656-1665
- Maximilian J. Dombrowsky, Sven Jager, Benjamin Schiller, Benjamin E. Mayer, Sebastian Stammler, Kay Hamacher:
StreaMD: Advanced analysis of molecular dynamics using R. 1666-1674 - Leandro Zanotto, Gabriel Heerdt, Paulo C. T. Souza, Guido Araujo, Munir S. Skaf:
High performance collision cross section calculation - HPCCS. 1675-1681 - Jing Huang, Justin A. Lemkul, Peter K. Eastman, Alexander D. MacKerell Jr.:
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. 1682-1689
Volume 39, Number 22, August 2018
- Wenli Zou, Ziyu Cai, Jiankang Wang, Kunyu Xin:
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials. 1697-1706 - Alexey Aleksandrov, Fang-Yu Lin, Benoît Roux, Alexander D. MacKerell Jr.:
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model. 1707-1719 - Dawid Grabarek, Tadeusz Andruniów:
Initial excited-state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculations. 1720-1727 - Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez:
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. 1728-1737 - Hiroshi Takeuchi:
Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters. 1738-1746 - Sara Del Galdo, Giordano Mancini, Isabella Daidone, Laura Zanetti Polzi, Andrea Amadei, Vincenzo Barone:
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties. 1747-1756 - Ghazaleh Taherzadeh, Yuedong Yang, Hao-Dong Xu, Yu Xue, Alan Wee-Chung Liew, Yaoqi Zhou:
Predicting lysine-malonylation sites of proteins using sequence and predicted structural features. 1757-1763 - Jakub Krajniak, Zidan Zhang, Sudharsan Pandiyan, Eric Nies, Giovanni Samaey:
Coarse-grained molecular dynamics simulations of polymerization with forward and backward reactions. 1764-1778 - Tobias Kramer, Matthias Noack, Alexander Reinefeld, Mirta Rodríguez, Yaroslav Zelinskyy:
Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory HEOM (DM-HEOM). 1779-1794 - Moein Goodarzi, Fariba Nazari, Francesc Illas:
Electronic and structural properties of Lin@Be2B8 (n = 1-14) and Lin@Be2B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries. 1795-1805 - Murat Keçeli, Fabiano Corsetti, Carmen Campos, José E. Román, Hong Zhang, Álvaro Vázquez-Mayagoitia, Peter Zapol, Albert F. Wagner:
SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package. 1806-1814 - Juan M. Clemente-Juan, Andrew V. Palii, Boris S. Tsukerblat, Eugenio Coronado:
VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties. 1815-1827
Volume 39, Number 23, September 2018
- Toshiyuki Takayanagi, Taiki Nakatomi, Yoshiteru Yonetani:
On the ion-pair dissociation mechanisms in the small NaCl·(H2O)6 cluster: A perspective from reaction path search calculations. 1835-1842 - Mohammad H. Kowsari, Leila Tohidifar:
Systematic evaluation and refinement of existing all-atom force fields for the simulation of liquid acetonitrile. 1843-1853 - Karol Dyduch, Monika Srebro-Hooper, Bun Yeoul Lee, Artur Michalak:
Exploring the conformational space of cobalt(III)-salen catalyst for CO2/epoxide copolymerization: Effect of quaternary ammonium salts on preference of alternative isomers. 1854-1867 - Milena Petkovic, Dura Nakarada, Mihajlo Etinski:
When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms. 1868-1877 - Raman K. Singh, Takeshi Iwasa, Tetsuya Taketsugu:
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic NimCun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters. 1878-1889 - Duncan W. Stuart, Nicholas J. Mosey:
Direct inversion of the iterative subspace with contracted planewave basis functions. 1890-1901 - Pradeep R. Varadwaj, Arpita Varadwaj, Helder Marques, Koichi Yamashita:
Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH3PbI3) a dynamical bandgap semiconductor in 3D for photovoltaics. 1902-1912 - Yuki Mitsuta, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura:
Automated Search of Minimum Free-Energy Path by Umbrella Integration. 1913-1921
- Aurelio Rodríguez, Roberto Rodríguez-Fernández, Saulo A. Vázquez, George L. Barnes, James J. P. Stewart, Emilio Martínez-Núñez:
tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics. 1922-1930 - Lukas Turcani, Enrico Berardo, Kim E. Jelfs:
stk: A python toolkit for supramolecular assembly. 1931-1942
Volume 39, Number 24, September 2018
- Ignacio Lizana, Eduardo J. Delgado:
Theoretical insights on the inhibition mechanism of a class A Serine Hydrolase by avibactam. 1943-1948 - László von Szentpály:
Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFT. 1949-1969 - Takeshi Ishikawa, Kota Sakakura, Yuji Mochizuki:
RI-MP3 calculations of biomolecules based on the fragment molecular orbital method. 1970-1978 - Wenlan Liu, Sofia Canola, Andreas Köhn, Bernd Engels, Fabrizia Negri, Reinhold F. Fink:
A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. 1979-1989 - Thao P. Nguyen, Ji Hoon Shim:
Hybrid density functional study on the electronic structures and properties of P3HT-PbS and P3HT-CdS hybrid interface for photovoltaic applications. 1990-1999 - Helen Nathalia Thompson, Claudia Elizabeth Thompson, Rafael A. Caceres, Laurent Emmanuel Dardenne, Paulo A. Netz, Hubert Stassen:
Prion protein conversion triggered by acidic condition: a molecular dynamics study through different force fields. 2000-2011 - Taras Dauzhenka, Petras J. Kundrotas, Ilya A. Vakser:
Computational Feasibility of an Exhaustive Search of Side-Chain Conformations in Protein-Protein Docking. 2012-2021
- Gabriel Aires Urquiza-Carvalho, Gerd Bruno Rocha, Rafael López:
Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions. 2022-2032
Volume 39, Number 25, September 2018
- Hiroya Nakata, Dmitri G. Fedorov:
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. 2039-2050 - James Dix, Leo Lue, Paola Carbone:
Why different water models predict different structures under 2D confinement. 2051-2059 - Yutaro Sugiura, Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa:
Reduction of OH vibrational frequencies in amino acids by positron attachment. 2060-2066 - V. S. Sandeep Inakollu, Haibo Yu:
A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function. 2067-2078 - Wei Chen, Andrew L. Ferguson:
Molecular enhanced sampling with autoencoders: On-the-fly collective variable discovery and accelerated free energy landscape exploration. 2079-2102 - Van Tan Tran, Quoc Tri Tran:
Spin State Energetics of VGe n-/0 (n = 5-7) Clusters and New Assignments of the Anion Photoelectron Spectra. 2103-2109
- Daniel R. Roe, Thomas E. Cheatham III:
Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data. 2110-2117 - Marcello Sega, György Hantal, Balázs Fábián, Pál Jedlovszky:
Pytim: A python package for the interfacial analysis of molecular simulations. 2118-2125 - Marco Nava:
Implementing dimer metadynamics using gromacs. 2126-2132 - Manfred Speldrich, Jan van Leusen, Paul Kögerler:
CONDON 3.0: An Updated Software Package for Magnetochemical Analysis-All the Way to Polynuclear Actinide Complexes. 2133-2145
Volume 39, Number 26, October 2018
- Maxwell W. Li, Paul M. Zimmerman:
Stepwise basis set selection. 2153-2162 - Robert A. Evarestov, Andrei V. Bandura:
Infrared and Raman active vibrational modes in MoS2-based nanotubes: Symmetry analysis and first-principles calculations. 2163-2172 - Adrian F. Morrison, Evgeny Epifanovsky, John M. Herbert:
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states. 2173-2182 - Miroslaw Jablonski:
Bond paths between distant atoms do not necessarily indicate dominant interactions. 2183-2195 - Ulrich Kuenzer, Martin Klotz, Thomas S. Hofer:
Probing vibrational coupling via a grid-based quantum approach - an efficient strategy for accurate calculations of localized normal modes in solid-state systems. 2196-2209 - Rhys Heffernan, Kuldip K. Paliwal, James G. Lyons, Jaswinder Singh, Yuedong Yang, Yaoqi Zhou:
Single-sequence-based prediction of protein secondary structures and solvent accessibility by deep whole-sequence learning. 2210-2216 - Marisa E. Smith, N. J. B. Green, S. M. Pimblott:
Methods for the Simulation of the Slowing of Low-Energy Electrons in Water. 2217-2225 - Manuela Maurer, Niels Hansen, Chris Oostenbrink:
Comparison of free-energy methods using a tripeptide-water model system. 2226-2242 - Roberto Cammi, Bo Chen, Martin Rahm:
Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model. 2243-2250
- Adrien Stoliaroff, Stéphane Jobic, Camille Latouche:
PyDEF 2.0: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface. 2251-2261
Volume 39, Number 27, October 2018
- Xue Wu, Si Zhou, Xiaoming Huang, Maodu Chen, Robert Bruce King, Jijun Zhao:
Revisit of large-gap Si16 clusters encapsulating group-IV metal atoms (Ti, Zr, Hf). 2268-2272 - Dirkie Myburgh, Stuart von Berg, Jan Dillen:
A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms. 2273-2282 - Jurgens Hendrik de Lange, Daniel M. E. van Niekerk, Ignacy Cukrowski:
FALDI-based criterion for and the origin of an electron density bridge with an associated (3, -1) critical point on Bader's molecular graph. 2283-2299 - Irina Silanteva, Andrei V. Komolkin:
Representation of DNA environment: Spiral staircase distribution function. 2300-2306 - Xian Chen, Jian Song, Zhe-Ning Chen, Tan Jin, Fengqin Long, Hua Xie, Yisong Zheng, Wei Zhuang, Lu Zhang:
Rational designing of 8-hydroxyquinolin-imidazolinone-based fluorescent protein mutants with dramatically red shifted emission: A computational study. 2307-2315 - Haiyan Yuan, Lihan Zhu, Wenliang Li, Jingping Zhang:
Mechanistic insight on water and substrate catalyzed the synthesis of 3-(1H-indol-3-yl)-2-(4-methoxybenzyl)isoindolin-1-one: Driving by noncovalent interactions. 2316-2323 - Min Qian, Bowen Qin, Haiyan Yuan, Wenliang Li, Jingping Zhang:
Mechanistic insights into N-Bromosuccinimide-promoted synthesis of imidazo[1, 2-a]pyridine in water: Reactivity mediated by substrates and solvent. 2324-2332
- Masao Hayami, Junji Seino, Yuya Nakajima, Masahiko Nakano, Yasuhiro Ikabata, Takeshi Yoshikawa, Takuro Oyama, Kenta Hiraga, So Hirata, Hiromi Nakai:
RAQET: Large-scale two-component relativistic quantum chemistry program package. 2333-2344
Volume 39, Number 28, October 2018
- Lihua Xu, Anshuman Kumar, Bryan M. Wong:
Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks. 2350-2359 - Adam K. Sieradzan, Artur Gieldon, Yanping Yin, Yi He, Harold A. Scheraga, Adam Liwo:
A new protein nucleic-acid coarse-grained force field based on the UNRES and NARES-2P force fields. 2360-2370 - Antoni Oliver, Christopher A. Hunter, Rafel Prohens, Josep L. Rosselló:
An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces. 2371-2377 - Talapunur Vikramaditya, Jeng-Da Chai, Shiang-Tai Lin:
Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps. 2378-2384 - Jingbai Li, Divya Tadakamalla, Andrey Yu Rogachev:
Modulating stability of functionalized fullerene cations [R-C60]+ with the nature of R-group. 2385-2396 - Dan Hu, Xiaoqing Guan, Yukun Wang:
Weighted least square analysis method for free energy calculations. 2397-2404
- Keisuke Takahashi, Itsuki Miyazato:
Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning. 2405-2408
- Xianjin Xu, Chengfei Yan, Xiaoqin Zou:
MDockPeP: An ab-initio protein-peptide docking server. 2409-2413
Volume 39, Number 29, November 2018
- Xiaowang Zhou, Michael E. Foster, Ryan B. Sills:
An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems. 2420-2431 - Jian-Biao Liu, Xin Chen, Jun-Bo Lu, Hong-Qiang Cui, Jun Li:
Polarizable force field parameterization and theoretical simulations of ThCl4-LiCl molten salts. 2432-2438 - Christine E. Schulz, Achintya Kumar Dutta, Róbert Izsák, Dimitrios A. Pantazis:
Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. 2439-2451 - Izaac Mitchell, Bálint Aradi, Alister J. Page:
Density functional tight binding-based free energy simulations in the DFTB+ program. 2452-2458 - Elena Yu. Tupikina, Alexandra A. Efimova, Gleb S. Denisov, Peter M. Tolstoy:
Outer electronic shell visualization by NMR chemical shift laplacian of a helium probe. 2459-2462 - Sebastian Schwalbe, Torsten Hahn, Simon Liebing, Kai Trepte, Jens Kortus:
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation. 2463-2471 - German P. Barletta, Marcia Anahi Hasenahuer, María Silvina Fornasari, Gustavo D. Parisi, Sebastian Fernandez Alberti:
Dynamics fingerprints of active conformers of epidermal growth factor receptor kinase. 2472-2480
- Thiago Castilho Elias, Humberto Cesar Brandão de Oliveira, Nelson José Freitas da Silveira:
MB-Isoster: A software for bioisosterism simulation. 2481-2487
Volume 39, Number 30, November 2018
- Mark A. Hallen, Jeffrey W. Martin, Adegoke A. Ojewole, Jonathan D. Jou, Anna U. Lowegard, Marcel S. Frenkel, Pablo Gainza, Hunter M. Nisonoff, Aditya Mukund, Siyu Wang, Graham T. Holt, David Zhou, Elizabeth Dowd, Bruce Randall Donald:
OSPREY 3.0: Open-source protein redesign for you, with powerful new features. 2494-2507 - Nayara D. Coutinho, Flávio O. Sanches-Neto, Valter H. Carvalho-Silva, Heibbe C. B. de Oliveira, Luiz A. Ribeiro, Vincenzo Aquilanti:
Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling. 2508-2516 - Manuel Utecht, Tina Gaebel, Tillmann Klamroth:
Desorption induced by low energy charge carriers on Si(111)-7 × 7: First principles molecular dynamics for benzene derivates. 2517-2525 - Deyan Raychev, Gotthard Seifert, Jens-Uwe Sommer, Olga Guskova:
A comparative analysis of symmetric diketopyrrolopyrrole-cored small conjugated molecules with aromatic flanks: From geometry to charge transport. 2526-2538 - Se Hee Na, Thomas Steinbrecher, Thorsten Koslowski:
Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits. 2539-2550
- Jérôme Eberhardt, Roland H. Stote, Annick Dejaegere:
Unrolr: Structural analysis of protein conformations using stochastic proximity embedding. 2551-2557
Volume 39, Number 31, December 2018
- Titus Adrian Beu, Andrada-Elena Ailenei, Alexandra Farcas:
CHARMM force field for protonated polyethyleneimine. 2564-2575 - Tomoaki Yagi, Hirofumi Sato:
A simple model of planar membrane: An integral equation investigation. 2576-2581 - Jahanzeb Khan, Yunpeng Liu, Tianqi Zhao, Hua Geng, Wei Xu, Zhigang Shuai:
High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering. 2582-2588 - Gabriel I. Pagola, Martin A. B. Larsen, Marta B. Ferraro, Stephan P. A. Sauer:
The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2. 2589-2600 - Songyan Feng, Keke Wen, Yubing Si, Xugeng Guo, Jinglai Zhang:
Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2, 7-diphenylamino-9, 9-dimethylacridine as electron donor. 2601-2606
- Andrea Salvadori, Marco Fusè, Giordano Mancini, Sergio Rampino, Vincenzo Barone:
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality. 2607-2617
Volume 39, Number 32, December 2018
- Cover Image, Volume 39, Issue 32. C1
- Justin A. Lemkul, Alexander D. MacKerell Jr.:
Polarizable force field for RNA based on the classical drude oscillator. 2624-2646 - Anna Kristina Schnack-Petersen, Pi A. B. Haase, Rasmus Faber, Patricio F. Provasi, Stephan P. A. Sauer:
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants. 2647-2666 - Naveen K. Dandu, Olajumoke Adeyiga, Dipak Panthi, Shaina A. Bird, Samuel O. Odoh:
Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolites. 2667-2678 - Mitsugu Araki, Hiroaki Iwata, Biao Ma, Atsuto Fujita, Kei Terayama, Yukari Sagae, Fumie Ono, Koji Tsuda, Narutoshi Kamiya, Yasushi Okuno:
Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach. 2679-2689 - Ayush K. Narsaria, Jordi Poater, Célia Fonseca Guerra, Andreas W. Ehlers, Koop Lammertsma, Friedrich Matthias Bickelhaupt:
Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. 2690-2696
- Michael Böhme, Winfried Plass:
rhOver: Determination of magnetic anisotropy and related properties for dysprosium(III) single-ion magnets by semiempirical approaches utilizing Hartree-Fock wave functions. 2697-2712
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