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Journal 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 - 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 W. 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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