Journal of Computational Chemistry, Volume 40

Volume 40, Number 1, January 2019

Memorial Festschrift for Keiji Morokuma Foreword

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  Keiji Morokuma:
  Foreword. 11-13

Review

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  Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto, Hiroaki Tokoyama, Hideo Yamakado:
  Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy Surfaces. 14-28

Full Papers

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  Bun Chan, Yukio Kawashima, Kimihiko Hirao:
  The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method. 29-38
• 
  Michel Dupuis, Meghana Nallapu:
  Maximal orbital analysis of molecular wavefunctions. 39-50
• 
  Vindi M. Jayasinghe-Arachchige, Qiaoyu Hu, Gaurav Sharma, Thomas J. Paul, Marcus Lundberg, David Quiñonero, Tatjana N. Parac-Vogt, Rajeev Prabhakar:
  Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study. 51-61
• 
  AbdelRahman A. Dahy, Nobuaki Koga:
  Imine hydrosilylation using an iron complex catalyst: A computational study. 62-71
• 
  Maria Fumanal, Yu Harabuchi, Etienne Gindensperger, Satoshi Maeda, Chantal Daniel:
  Excited-State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration. 72-81
• 
  Bun Chan, Leo Radom:
  An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides. 82-88
• 
  Masayoshi Nakano, Takanori Nagami, Takayoshi Tonami, Kenji Okada, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Takashi Kubo:
  Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects. 89-104
• 
  Jong-Won Song, Kimihiko Hirao:
  Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]. 105-112
• 
  Kyohei Kawashima, Takehiro Sato, Masamichi Ogasawara, Ken Kamikawa, Seiji Mori:
  Theoretical investigations of Rh-catalyzed asymmetric 1, 4-addition to enones using planar-chiral phosphine-olefin ligands. 113-118
• 
  David A. Hrovat, Xuebin Wang, Weston Thatcher Borden:
  Calculations on 1, 8-naphthoquinone predict that the ground state of this diradical is a singlet. 119-126
• 
  Takafumi Shiraogawa, Gaëlle Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara:
  Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. 127-134
• 
  Lara A. Patel, James T. Kindt:
  Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape. 135-147
• 
  Rei Matsuzaki, Kazuo Takatsuka:
  Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single-configuration adiabatic born-huang representation. 148-163
• 
  Chisa Higuchi, Hiromasa Tanaka, Kazunari Yoshizawa:
  Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water. 164-171
• 
  Yukio Kawashima, Keisuke Sawada, Takahito Nakajima, Masanori Tachikawa:
  A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters. 172-180
• 
  Nozomi Takagi, Masayuki Nakagaki, Kazuya Ishimura, Ryoichi Fukuda, Masahiro Ehara, Shigeyoshi Sakaki:
  Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies. 181-190
• 
  Evgeniy G. Gordeev, Valentine P. Ananikov:
  Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non-classical R-NHC Coupling. 191-199
• 
  Xuetao Shi, H. Bernhard Schlegel:
  Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation. 200-205
• 
  Takao Tsuneda:
  Theoretical investigations on geometrical and electronic structures of silver clusters. 206-211
• 
  Alexey L. Kaledin, Craig L. Hill, Tianquan Lian, Djamaladdin G. Musaev:
  A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. 212-221
• 
  Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, Kohei Tada, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura:
  Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts. 222-228
• 
  Katelyn M. Dreux, Gregory S. Tschumper:
  Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H2S)2 and H2O/H2S. 229-236
• 
  Chikashi Shinagawa, Yusuke Morikawa, Shin-ichi Nishimura, Hiroshi Ushiyama, Atsuo Yamada, Koichi Yamashita:
  A Theoretical study on the charge and discharge states of Na-ion battery cathode material, Na1+xFePO4F. 237-246
• 
  Paul Jerabek, Peter Schwerdtfeger, Gernot Frenking:
  Dative and electron-sharing bonding in transition metal compounds. 247-264
• 
  Takashi Tsuchimochi, Seiichiro L. Ten-no:
  Extending spin-symmetry projected coupled-cluster to large model spaces using an iterative null-space projection technique. 265-278
• 
  Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato:
  A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach. 279-285

Volume 40, Number 2, January 2019

Memorial Festschrift for Keiji Morokuma Full Papers

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  Vladimir A. Mironov, Yuri Alexeev, Vikram Khipple Mulligan, Dmitri G. Fedorov:
  A systematic study of minima in alanine dipeptide. 297-309
• 
  Nuwan De Silva, Matthew A. Adreance, Mark S. Gordon:
  Application of a semi-empirical dispersion correction for modeling water clusters. 310-315
• 
  Akitomo Tachibana:
  New aspects of quantum electrodynamics on electronic structure and dynamics. 316-327
• 
  Apurba Nandi, Chen Qu, Joel M. Bowman:
  Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol. 328-332
• 
  Takashi Kawakami, Koichi Miyagawa, Sandeep Sharma, Toru Saito, Mitsuo Shoji, Satoru Yamada, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi:
  UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model. 333-341
• 
  Varinia Bernales, Robert D. Froese:
  Rhodium catalyzed hydroformylation of olefins. 342-348
• 
  Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, Shigenori Tanaka:
  Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean. 349-359
• 
  Tomoo Miyahara, Hiroshi Nakatsuji:
  Photoelectron spectrum of NO2-: SAC-CI gradient study of vibrational-rotational structures. 360-374
• 
  Ryuto Kimura, Yuh Hijikata, Clothilde A. Eveleens, Alister J. Page, Stephan Irle:
  Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. 375-380
• 
  Jaime Rodríguez-Guerra Pedregal, Ignacio Funes-Ardoiz, Giuseppe Sciortino, José-Emilio Sánchez-Aparicio, Gregori Ujaque, Agustí Lledós, Jean-Didier Maréchal, Feliu Maseras:
  GARLEEK: Adding an extra flavor to ONIOM. 381-386
• 
  Anna S. Savchenkova, Alexander S. Semenikhin, Ivan V. Chechet, Sergey G. Matveev, Alexander A. Konnov, Alexander M. Mebel:
  Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study. 387-399
• 
  Milena Vujovic, Mioy Huynh, Sebastian Steiner, Pablo García-Fernández, Marcus Elstner, Qiang Cui, Maja Gruden:
  Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. 400-413
• 
  Naoki Nakatani, Masahiko Hada:
  Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+. 414-420
• 
  Kentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, Nobuaki Koga, Masataka Nagaoka:
  Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation. 421-429
• 
  Leonid A. Kaledin, Alexey L. Kaledin, Michael C. Heaven:
  The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0-5 eV. 430-446
• 
  Ya-Ting Wang, Xiang-Yang Liu, Wei-Hai Fang:
  Mechanism of the O2(1Δg) generation from the Cl2/H2O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation. 447-455
• 
  Muneaki Kamiya, Tetsuya Taketsugu:
  Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3I. 456-463
• 
  Pham Ngoc Khanh, Cam-Tu D. Phan, Dai Q. Ho, Quan Van Vo, Vu T. Ngan, Minh Tho Nguyen, Tien Trung Nguyen:
  Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water. 464-474
• 
  Yoshitake Sakae, John E. Straub, Yuko Okamoto:
  Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems. 475-481
• 
  Tatsuhiko Kashimura, Tomoya Ikezaki, Yusuke Ohta, Satoshi Yabushita:
  Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of ICN photodissociation to study the interference effects in the F1 and F2 spin-rotation levels of the CN products. 482-499
• 
  Miho Hatanaka, Tomonari Wakabayashi:
  Theoretical study of lanthanide-based in vivo luminescent probes for detecting hydrogen peroxide. 500-506
• 
  Iori Harada, Akira Nakayama, Jun-Ya Hasegawa:
  Constraint structure optimization to a specific minimum using ionization energy. 507-514
• 
  Rebecca Hanscam, Eric M. Shepard, Joan B. Broderick, Valérie Copié, Robert K. Szilagyi:
  Secondary structure analysis of peptides with relevance to iron-sulfur cluster nesting. 515-526
• 
  Thom Vreven, Stephen C. Miller:
  Computational investigation into the fluorescence of luciferin analogues. 527-531
• 
  Tao Yu, Florence Fabunmi, Jingsong Huang, Bobby G. Sumpter, Jacek Jakowski:
  A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations. 532-542

Software News and Updates

• 
  Henrik Quanz, Peter R. Schreiner:
  TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-lives. 543-547

Volume 40, Number 3, January 2019

Full Papers

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  Simon W. L. Hogan, Tanja Van Mourik:
  Halogen bonding in mono- and dihydrated halobenzene. 554-561
• 
  Gennady L. Gutsev, K. V. Bozhenko, Lavrenty G. Gutsev, A. N. Utenyshev, Sergey M. Aldoshin:
  Hydrogenation of 3d-metal oxide clusters: Effects on the structure and magnetic properties. 562-571
• 
  Hannu T. Vuori, J. Mikko Rautiainen, Erkki Kolehmainen, Heikki M. Tuononen:
  Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species. 572-580
• 
  Taiji Nakamura, Takako Kudo:
  The planarity of heteroatom analogues of benzene: Energy component analysis and the planarization of hexasilabenzene. 581-590
• 
  Maria Johanna Ungerer, Cornelia Gertina Catharina Elizabeth van Sittert, Derik Johannes van der Westhuizen, Henning Manfred Krieg:
  Density functional theory study with and without COSMO of H2SO4 reactions in an aqueous environment for metal extraction. 591-606
• 
  Subhamoy Mahajan, Tian Tang:
  Martini coarse-grained model for polyethylenimine. 607-618

Software News and Updates

• 
  Jalal Z. A. Laloo, Nandini Savoo, Nassirah Laloo, Lydia Rhyman, Ponnadurai Ramasami:
  ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model. 619-624

Volume 40, Number 4, January 2019

Full Papers

• 
  Asja A. Kroeger, Amir Karton:
  A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. 630-637
• 
  Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel:
  Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. 638-649
• 
  Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini:
  Using density based indexes to characterize excited states evolution. 650-656
• 
  Cheng-Xing Cui, Dongdong Xu, Bo-Wen Ding, Ling-Bo Qu, Yu-Ping Zhang, Yu Lan:
  Benchmark study of popular density functionals for calculating binding energies of three-center two-electron bonds. 657-670
• 
  Piotr Durlak, Zdzislaw Latajka:
  Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamics. 671-687
• 
  Mehrnoosh Arrar, Fernando Martín Boubeta, María E. Szretter, Mariela Sued, Leonardo Boechi, Daniela Rodriguez:
  On the accurate estimation of free energies using the jarzynski equality. 688-696

Software News and Updates

• 
  Jonathan Campeggio, Antonino Polimeno, Mirco Zerbetto:
  DiTe2: Calculating the diffusion tensor for flexible molecules. 697-705

Volume 40, Number 5, February 2019

Full Papers

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  Patrick Müller, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, Thomas D. Kühne:
  Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. 712-716
• 
  Walid Lamine, Salima Boughdiri, Lorraine Christ, Christophe Morell, Henry Chermette:
  Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta-coordination? a DFT analysis. 717-725
• 
  Shweta Bhagat, Minhajul Arfeen, Gourav Das, Neha Patel, Prasad V. Bharatam:
  Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation. 726-733
• 
  Dzmitry V. Shakhno, Aleh V. Shakhno, Eugene Paulechka:
  Efficient implementation of periodic boundary conditions in Monte Carlo simulation. 734-739
• 
  Athinthra Sethurajan, Sergey Krachkovskiy, Gillian Goward, Bartosz Protas:
  Bayesian uncertainty quantification in inverse modeling of electrochemical systems. 740-752
• 
  Milan Randic:
  Benzenoid rings resonance energies and local aromaticity of benzenoid hydrocarbons. 753-762

Volume 40, Number 6, March 2019

Full Papers

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  Detlev Conrad Mielczarek, Chourouk Nait Saidi, Patrice Paricaud, Laurent Catoire:
  Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br. 768-793
• 
  Christopher Robertson, Jesús González-Vázquez, Inés Corral, Sergio Díaz-Tendero, Cristina Díaz:
  Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions. 794-810
• 
  Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska-Pisklak:
  How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate. 811-819
• 
  Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Kushantha P. K. Withanage, Juan E. Peralta, Koblar A. Jackson:
  Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. 820-825

Software News and Updates

• 
  Gaoqi He, Yiping Song, Wenhao Wei, Xia Wang, Xingjian Lu, Honglin Li:
  eSHAFTS: Integrated and graphical drug design software based on 3D molecular similarity. 826-838
• 
  Pierpaolo Morgante, Roberto Peverati:
  ACCDB: A collection of chemistry databases for broad computational purposes. 839-848

Volume 40, Number 7, March 2019

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  Cover Image, Volume 40, Issue 7. C1

Full Papers

• 
  Bodo Alexander Voigt, Torben Steenbock, Carmen Herrmann:
  Structural diradical character. 854-865
• 
  Sean McConnell, Johannes Kästner:
  Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates. 866-874
• 
  Sergei F. Vyboishchikov, Alexander A. Voityuk:
  Iterative Atomic Charge Partitioning of Valence Electron Density. 875-884
• 
  Mohammed AlQuraishi:
  Parallelized Natural Extension Reference Frame: Parallelized Conversion from Internal to Cartesian Coordinates. 885-892
• 
  Yifei Qi, Jumin Lee, Jeffery B. Klauda, Wonpil Im:
  CHARMM-GUI Nanodisc Builder for modeling and simulation of various nanodisc systems. 893-899

Software News and Updates

• 
  Vivek Gavane, Shruti Koulgi, Vinod Jani, Mallikarjunachari V. N. Uppuladinne, Uddhavesh Sonavane, Rajendra Joshi:
  TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules. 900-909

Volume 40, Number 8, March 2019

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  Cover Image, Volume 40, Issue 8. C1

Full Papers

• 
  Steven M. Maley, Robert C. Mawhinney:
  Isothiirane: A Molecular Structure Dilemma Resolved. 916-924
• 
  Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balcytis, Saulius Juodkazis, Yoshiaki Nishijima:
  First Principles Calculations Toward Understanding SERS of 2, 2′-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy. 925-932
• 
  Shreyas Malpathak, Xinyou Ma, William L. Hase:
  Addressing an instability in unrestricted density functional theory direct dynamics simulations. 933-936
• 
  Christian Tantardini:
  When does a hydrogen bond become a van der Waals interaction? a topological answer. 937-943
• 
  Diego Cesario, Mariagrazia Fortino, Tiziana Marino, Francesca Nunzi, Nino Russo, Emilia Sicilia:
  The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. 944-951
• 
  Michael R. Mananghaya, Gil Nonato C. Santos, Dennis Yu:
  Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study. 952-958

Volume 40, Number 9, April 2019

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  Cover Image, Volume 40, Issue 9. C1

Editorial

• 
  Yirong Mo, Wei Wu, Zexing Cao:
  Editorial. 965

Full Papers

• 
  Miao Yan, Hai-Ru Li, Xiao-Yun Zhao, Xiao-Qin Lu, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li:
  Fluxional Bonds in Planar B19-, Tubular Ta@B20-, and Cage-Like B39-. 966-970
• 
  Yan Ying Liang, Bo Li, Xuan Xu, Feng Long Gu, Chaoyuan Zhu:
  A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1-3). 971-979
• 
  Cen-Feng Fu, Ruiqi Zhang, Qiquan Luo, Xingxing Li, Jinlong Yang:
  Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenides. 980-987
• 
  Xiufang Song, Fengying Zhang, Yuxiang Bu:
  Dynamic relaying properties of a β-turn peptide in long-range electron transfer. 988-996
• 
  ZhiYe Zhu, Yi Zhao, WanZhen Liang:
  Singlet/triplet exciton dissociation and charge recombination in donor-acceptor ThQs-C60/PDIxCN2 complexes. 997-1004
• 
  Yang Xu, Peng Bao, Kai Song, Qiang Shi:
  Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptor. 1005-1014
• 
  Changwei Wang, David Danovich, Sason Shaik, Wei Wu, Yirong Mo:
  Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. 1015-1022
• 
  Chao Huang, Wenjian Liu:
  iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT. 1023-1037
• 
  Yong-Heng Wang, An-An Wu, Kai Tan, Xin Lu:
  Metal-catalyzed alkyne oxidation/C-H functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity. 1038-1044
• 
  Dading Huang, Yifei Qi, Jianing Song, John Z. H. Zhang:
  Calculation of hot spots for protein-protein interaction in p53/PMI-MDM2/MDMX complexes. 1045-1056
• 
  Yuanyuan Li, Yanzhen Gan, Zexing Cao:
  Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels. 1057-1065

Volume 40, Number 10, April 2019

Special Issue: Current Status of Computational Chemistry in China - dedicated to Prof. Qianer Zhang on his 90th birthday (Part 1 and Part 2)
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  Cover Image, Volume 40, Issue 10. C1

Full Papers

• 
  Chui-Peng Kong, Xin Gao, Ran Jia, Hong-Xing Zhang:
  Investigating detailed mechanism of hydrogen molecules adsorbing on single-wall carbon nanotubes using fitted force field parameters containing carbon-carbon interactions. 1073-1083
• 
  Dongzheng Yang, Xixi Hu, Daiqian Xie:
  Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2. 1084-1090
• 
  Cheng Shang, Si-Da Huang, Zhi-Pan Liu:
  Massively parallelization strategy for material simulation using high-dimensional neural network potential. 1091-1096
• 
  Yu-Chen Wang, Yi Zhao:
  Effect of an underdamped vibration with both diagonal and off-diagonal exciton-phonon interactions on excitation energy transfer. 1097-1104
• 
  Xin Chen, Ya-Fan Zhao, Yang-Yang Zhang, Jun Li:
  TGMin: An efficient global minimum searching program for free and surface-supported clusters. 1105-1112
• 
  Igor Ying Zhang, Jianming Wu, Xin Xu:
  Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. 1113-1122
• 
  Huaiyu Zhang, Chen Zhou, Yirong Mo, Wei Wu:
  Performance of the VBSCF method for pericyclic and π bond shift reactions. 1123-1129
• 
  Zhigang Ni, Wei Li, Shuhua Li:
  Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. 1130-1140
• 
  Hui Li, Di Wang, Xin Zhao, Li-Nan Lu, Cui Liu, Li-Dong Gong, Dong-Xia Zhao, Zhong-Zhi Yang:
  Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method. 1141-1150
• 
  Xin Xu, Jun Chen, Shu Liu, Dong H. Zhang:
  An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2S + H reaction. 1151-1160
• 
  Yun-An Yan, Jian Liu, Jiushu Shao:
  A semiclassical initial-value representation for quantum propagator and boltzmann operator. 1161-1171
• 
  FuKit Sheong, Jing-Xuan Zhang, Zhenyang Lin:
  Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems. 1172-1184

Volume 40, Number 11, April 2019

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  Cover Image, Volume 40, Issue 11. C1

Full Papers

• 
  Stefan Mattsson, Beate Paulus:
  Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid State. 1190-1197
• 
  Laura J. S. Lopes, Tony Lelièvre:
  Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide. 1198-1208
• 
  Florent Réal, Valérie Vallet, Michel Masella:
  Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environment. 1209-1218
• 
  Mengyu Liu, Yanli Zeng, Zheng Sun, Lingpeng Meng:
  Predicting the halogen-n (n = 3-6) synthons to form the "windmill" pattern bonding based on the halogen-bonded interactions. 1219-1226
• 
  Miao Yan, Hai-Ru Li, Xinxin Tian, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li:
  Fluxional bonds in quasi-planar and half-sandwich (M = K, Rb, and Cs). 1227-1232

Software News and Updates

• 
  Sandra Romero-Molina, Yasser B. Ruiz-Blanco, Mirja Harms, Jan Münch, Elsa Sánchez-García:
  PPI-Detect: A support vector machine model for sequence-based prediction of protein-protein interactions. 1233-1242

Volume 40, Number 12, May 2019

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  Cover Image, Volume 40, Issue 12. C1

Full Papers

• 
  Kelly N. Tran, Shuqiang Niu, Toshiko Ichiye:
  Reduction potential calculations of the Fe-S clusters in Thermus thermophilus respiratory complex I. 1248-1256
• 
  Haixin Wei, Ray Luo, Ruxi Qi:
  An efficient second-order poisson-boltzmann method. 1257-1269
• 
  Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun:
  BAR-based optimum adaptive steered MD for configurational sampling. 1270-1289
• 
  Arghya Chakravorty, Emilio Gallicchio, Emil Alexov:
  A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry. 1290-1304
• 
  Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr:
  Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory. 1305-1318
• 
  Michal Lesiuk:
  Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudes. 1319-1332

Volume 40, Number 13, May 2019

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  Cover Image, Volume 40, Issue 13. C1

Full Papers

• 
  Changyan Zhu, Xingxing Zhang, Min Zhang, Yun Geng, Xingman Liu, Zhongmin Su:
  Insight into spin-orbital interaction using MCSCF method: A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6. 1338-1343
• 
  Isuru R. Ariyarathna, Evangelos Miliordos:
  Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n = 1-4 (M = Li, Na) and their dimers. 1344-1351
• 
  Zhifang Yang, Yanping Zheng, Wenliang Li, Jingping Zhang:
  Investigation of two-dimensional hf-based MXenes as the anode materials for li/na-ion batteries: A DFT study. 1352-1359
• 
  Hieu Thanh Nguyen, Tam Van-Thanh Mai, Lam Kim Huynh:
  mHDFS-HoF: A generalized multilevel homodesmotic fragment-separation reaction based program for heat-of-formation calculation for acyclic hydrocarbons. 1360-1373
• 
  Wenhong Yang, Zhifeng Ma, Jun Yi, Sadia Ahmed, Wen-Hua Sun:
  Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D-/3D-QSPR modeling. 1374-1386
• 
  Tien Trung Nguyen, Pham Ngoc Khanh, A. J. Palace Carvalho, Minh Tho Nguyen:
  Remarkable shifts of Csp2-H and O-H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes. 1387-1400
• 
  Oscar A. Douglas-Gallardo, David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez:
  Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. 1401-1413

Volume 40, Number 14, May 2019

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Full Papers

• 
  Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella:
  Excited state tracking during the relaxation of coordination compounds. 1420-1428
• 
  Sergey A. Samsonov, Martin Zacharias, Isaure Chauvot de Beauchêne:
  Modeling large protein-glycosaminoglycan complexes using a fragment-based approach. 1429-1439
• 
  Dongdong Wang, Jingwei Weng, Wenning Wang:
  An unconventional ligand-binding mechanism of substrate-binding proteins: MD simulation and Markov state model analysis of BtuF. 1440-1448
• 
  Bastien Belzunces, Sophie Hoyau, Fabienne Bessac:
  Interaction of Metamitron and Fenhexamid with Ca2+-Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study. 1449-1462
• 
  Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, Celestino Angeli, Frank Neese:
  A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. 1463-1470

Software News and Updates

• 
  Markus Höhnerbach, Paolo Bientinesi:
  Accelerating AIREBO: Navigating the Journey from Legacy to High-Performance Code. 1471-1482

Volume 40, Number 15, June 2019

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Full Papers

• 
  Rameswar Bhattacharjee, Tirthick Majumder, Ayan Datta:
  Analysis of pseudo jahn-teller distortion based on natural bond orbital theory: Case study for silicene. 1488-1495
• 
  Evangelos A. Coutsias, Michael J. Wester:
  RMSD and Symmetry. 1496-1508
• 
  Katerina Kyriakidou, Padeleimon Karafiloglou, Eric D. Glendening, Frank Weinhold:
  To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis. 1509-1520
• 
  Semmy Wellem Taju, Yu-Yen Ou:
  DeepIon: Deep learning approach for classifying ion transporters and ion channels from membrane proteins. 1521-1529
• 
  Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta:
  Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins. 1530-1537

Software News and Updates

• 
  Yoshifumi Nishimura, Hiromi Nakai:
  Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. 1538-1549

Volume 40, Number 16, June 2019

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Full Papers

• 
  Dhivya Manogaran:
  Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach. 1556-1569
• 
  Soohyung Park, Kerney J. Glover, Wonpil Im:
  U-shaped caveolin-1 conformations are tightly regulated by hydrogen bonds with lipids. 1570-1577
• 
  Qiuling Zhu, Xugeng Guo, Jinglai Zhang:
  Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence. 1578-1585
• 
  Yanze Wu, Huai Sun, Liang Wu, Joshua D. Deetz:
  Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data. 1586-1592
• 
  Tiago Leyser da Costa Gouveia, Renan Borsoi Campos, Ronny Rocha Ribeiro, Fábio Souza Nunes:
  DFT analysis of the linkage isomerism in penta(ammine)ruthenium(II/III) complexes of benzotriazole: Natural bond orbital method approach and a comprehensive energy decomposition analysis. 1593-1598
• 
  Qing Wang, Mingxing Fu, Xiaojun Li, Runfeng Huang, Rainer E. Glaser, Lili Zhao:
  Aluminum alkoxy-catalyzed biomass conversion of glucose to 5-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysis. 1599-1608

Volume 40, Number 17, June 2019

Full Papers

• 
  Nadia Ben Amor, Marie-Catherine Heitz:
  RASPT2 study of the valence excited states of an iron-porphyrin-carbonyl model complex. 1614-1621
• 
  Hui Sun Lee, Wonpil Im:
  Stalis: A Computational Method for Template-Based Ab Initio Ligand Design. 1622-1632
• 
  Jan Rezác:
  Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods. 1633-1642
• 
  He Su, Hui Wang, Hongyan Wang, Yunxiang Lu, Zhengdan Zhu:
  Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methods. 1643-1651
• 
  Dhananjay C. Joshi, Jung-Hsin Lin:
  Delineating Protein-Protein Curvilinear Dissociation Pathways and Energetics with Naïve Multiple-Walker Umbrella Sampling Simulations. 1652-1663

Software News and Updates

• 
  Graham D. Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello:
  Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. 1664-1673

Volume 40, Number 18, July 2019

Full Papers

• 
  Christopher D. Cooper:
  A Boundary-Integral Approach for the Poisson-Boltzmann Equation with Polarizable Force Fields. 1680-1692
• 
  Xin Sun, Xin Li, Jiong Yang, Jinyang Xi, Ryky Nelson, Christina Ertural, Richard Dronskowski, Weishu Liu, Gerald J. Snyder, David J. Singh, Wenqing Zhang:
  Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2. 1693-1700
• 
  Huan Zhang, Lili Qiu, Dan Hu:
  Finite-Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces. 1701-1706
• 
  Awatef Hattab, Zoubeida Dhaouadi, Alhadji Malloum, Jean Jules Fifen, Souad Lahmar, Nino Russo, Emilia Sicilia:
  Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations. 1707-1717
• 
  John P. Cvitkovic, Connor D. Pauplis, George A. Kaminski:
  PKA17 - A Coarse-Grain Grid-Based Methodology and Web-Based Software for Predicting Protein pK a Shifts. 1718-1726

Software News and Updates

• 
  Fotis A. Baltoumas, Stavros J. Hamodrakas, Vassiliki A. Iconomidou:
  The gram-negative outer membrane modeler: Automated building of lipopolysaccharide-rich bacterial outer membranes in four force fields. 1727-1734

Volume 40, Number 19, July 2019

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Full Papers

• 
  Isuru R. Ariyarathna, Evangelos Miliordos:
  Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te). 1740-1751
• 
  Andrew Mahler, Kassidy Panno, Benjamin G. Janesko, Salvador Moncho, Edward N. Brothers:
  Tunable model promoters in DFT simulations of catalysts. 1752-1757
• 
  Martin Manak:
  Voronoi-based detection of pockets in proteins defined by large and small probes. 1758-1771
• 
  Ming-Xia Zhang, Hong-Liang Xu:
  A greener catalyst for hydroboration of imines - external electric field modify the reaction mechanism. 1772-1779
• 
  Zhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, Masahiko Hada:
  Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π-cation radical complexes: A dft study. 1780-1788
• 
  Mickaël G. Delcey, Lasse Kragh Sørensen, Morgane Vacher, Rafael C. Couto, Marcus Lundberg:
  Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions. 1789-1799

Volume 40, Number 20, July 2019

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Full Papers

• 
  Haomiao Zhang, Qiankun Gong, Haozhe Zhang, Changjun Chen:
  Combining the biased and unbiased sampling strategy into one convenient free energy calculation method. 1806-1815
• 
  Miquel Garcia-Ratés, Frank Neese:
  Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model. 1816-1828
• 
  Shi Jun Ang, Cher Tian Ser, Ming Wah Wong:
  Modeling halogen bonding with planewave density functional theory: Accuracy and challenges. 1829-1835
• 
  Arpita Varadwaj, Helder Marques, Pradeep R. Varadwaj:
  Nature of halogen-centered intermolecular interactions in crystal growth and design: Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototype. 1836-1860
• 
  Iliya V. Getmanskii, Vitaliy V. Koval, Alexander I. Boldyrev, Ruslan M. Minyaev, Vladimir I. Minkin:
  Molecular dynamics study of a new metastable allotropic crystalline form of gallium - supertetrahedral gallium. 1861-1865
• 
  Atsushi Ishikawa, Yoshitaka Tateyama:
  Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches. 1866-1873

Volume 40, Number 21, August 2019

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Editorial

• 
  Ramon Carbó-Dorca:
  "Solved and unsolved problems of structural chemistry" by Milan Randić, Marjana Novič, and Dejan Plavšić CRC Press, Boca Raton, 2016, XX+472 pp. ISBN 13-978-1-4987-1151-7. 1880

Full Papers

• 
  Tianlv Xu, Roya Momen, Alireza Azizi, Tanja Van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins:
  The destabilization of hydrogen bonds in an external E-field for improved switch performance. 1881-1891
• 
  Majid El-Hamdi, Alexey Y. Timoshkin:
  Hydrogen splitting by pyramidalized 13-15 donor-acceptor cryptands: A computational study. 1892-1901
• 
  Jeaphianne P. M. van Rijn, Andrés M. Escorcia, Walter Thiel:
  QM/MM study of the taxadiene synthase mechanism. 1902-1910
• 
  Jacek Koput:
  Ab initio structure and vibration-rotation dynamics of germylene, GeH2. 1911-1918

Software News and Updates

• 
  Jaewoon Jung, Wataru Nishima, Marcus Daniels, Gavin Bascom, Chigusa Kobayashi, Adetokunbo Adedoyin, Michael E. Wall, Anna Lappala, Dominic Phillips, William Fischer, Chang-Shung Tung, Tamar Schlick, Yuji Sugita, Karissa Y. Sanbonmatsu:
  Scaling molecular dynamics beyond 100, 000 processor cores for large-scale biophysical simulations. 1919-1930

Volume 40, Number 22, August 2019

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Full Papers

• 
  Mahendra Thapa, Eric Johnson, Mark Rance:
  Effect of monovalent ion binding on molecular dynamics of the S100-family calcium-binding protein calbindin D9k. 1936-1945
• 
  Laura J. Weiser, Erik E. Santiso:
  A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds. 1946-1956
• 
  Srijita Paul, Sandip Paul:
  Molecular dynamics simulation study on the inhibitory effects of choline-O-sulfate on hIAPP protofibrilation. 1957-1968
• 
  Walker M. Jones, Aaron G. Davis, R. Hunter Wilson, Katherine L. Elliott, Isaiah Sumner:
  A conserved asparagine in a ubiquitin-conjugating enzyme positions the substrate for nucleophilic attack. 1969-1977
• 
  Antonia Freibert, Johannes M. Dieterich, Bernd Hartke:
  Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization. 1978-1989

Letter to the Editor

• 
  Pham Vu Nhat, Nguyen Thanh Si, Minh Tho Nguyen:
  Comment on "Theoretical Investigations on Geometrical and Electronic Structures of Silver Clusters". 1990-1993

Volume 40, Number 23, September 2019

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Full Papers

• 
  Hiroya Nakata, Shandan Bai:
  Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach. 2000-2012
• 
  François Rousse, Stéphane Redon:
  Incremental solver for orbital-free density functional theory. 2013-2027
• 
  Eric D. Glendening, Stephen J. Wright, Frank Weinhold:
  Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming. 2028-2035
• 
  Taku Hayashi, Ka Hung Lee, Hiroki Iida, Eiji Yashima, Stephan Irle, Yuh Hijikata:
  The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. 2036-2042
• 
  Hiroko X. Kondo, Ayumi Kusaka, Colin K. Kitakawa, Jinta Onari, Shusuke Yamanaka, Haruki Nakamura, Yu Takano:
  Hydrogen bond donors and acceptors are generally depolarized in α-helices as revealed by a molecular tailoring approach. 2043-2052

Software News and Updates

• 
  Panagiotis D. Kolokathis, Oleg M. Braun:
  KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings. 2053-2066

Volume 40, Number 24, September 2019

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Full Papers

• 
  Kentaro Kido:
  A noniterative mean-field QM/MM-type approach with a linear response approximation toward an efficient free-energy evaluation. 2072-2085
• 
  Deepak Ojha, Amalendu Chandra:
  Vibrational echo spectroscopy of aqueous sodium bromide solutions from first principles simulations. 2086-2095
• 
  Ryosuke Hirano, Tsubasa Yabuchi, Minoru Sakurai, Tadaomi Furuta:
  Development of an ATP force field for coarse-grained simulation of ATPases and its application to the maltose transporter. 2096-2102
• 
  Mirzam Carreon-Gonzalez, Annik Vivier Bunge, Juan Raúl Alvarez-Idaboy:
  Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics. 2103-2110
• 
  Emma L. Cates, Tanja Van Mourik:
  Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene. 2111-2118
• 
  Vijay Singh, Shigeyoshi Sakaki, Milind M. Deshmukh:
  Theoretical prediction of Ni(I)-catalyst for hydrosilylation of pyridine and quinoline. 2119-2130
• 
  Taichi Inagaki, Masataka Nagaoka:
  Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian-based constant potential molecular dynamics simulation study. 2131-2145
• 
  Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus:
  Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes. 2146-2157

Volume 40, Number 25, September 2019

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Full Papers

• 
  Emilia A. Lubecka, Adam Liwo:
  Introduction of a bounded penalty function in contact-assisted simulations of protein structures to omit false restraints. 2164-2178
• 
  Mohsen Abbaspour, Majid Namayandeh Jorabchi, Hamed Akbarzadeh, Sirous Salemi, Reyhaneh Ebrahimi:
  Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires. 2179-2190
• 
  Julien Eng, Beth A. Laidlaw, Thomas J. Penfold:
  On the geometry dependence of tuned-range separated hybrid functionals. 2191-2199
• 
  Álvaro Valdés, Rita Prosmiti:
  Quantum effects on the stability of the He5I2 van der Waals conformers. 2200-2206
• 
  Tejender Singh, Prasad V. Bharatam:
  Donor→acceptor coordination interactions in 1, 3-bis(NHC)triazenyl Cations: An electronic structure analysis. 2207-2215

Software News and Updates

• 
  Christopher J. Stein, Markus Reiher:
  autoCAS: A Program for Fully Automated Multiconfigurational Calculations. 2216-2226
• 
  Xiaobo Sun, Thomas M. Soini, Jordi Poater, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt:
  PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. 2227-2233
• 
  Eric D. Glendening, Clark R. Landis, Frank Weinhold:
  NBO 7.0: New vistas in localized and delocalized chemical bonding theory. 2234-2241

Volume 40, Number 26, October 2019

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Full Papers

• 
  Juan Andrés, Paul W. Ayers, Roberto Álvarez Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins:
  Nine questions on energy decomposition analysis. 2248-2283
• 
  Alyona A. Starikova, Maxim G. Chegerev, Andrey G. Starikov, Vladimir I. Minkin:
  Rational Design of Electronically Labile Dinuclear Fe and Co complexes with 1, 10-Phenanthroline-5, 6-Diimine: A DFT study. 2284-2292
• 
  Andrey V. Kulsha, Dmitry I. Sharapa:
  Superhalogen and Superacid. 2293-2300
• 
  Javaria Batool, Torsten Hahn, Mark R. Pederson:
  Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic Mn12-Acetate. 2301-2308
• 
  Roberto Cammi:
  The Role of Computational Chemistry in the Experimental Determination of the Dipole Moment of Molecules in Solution. 2309-2317
• 
  Stefano Borocci, Felice Grandinetti, Nico Sanna, Paola Antoniotti, Francesca Nunzi:
  Noncovalent Complexes of the Noble-Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions. 2318-2328

Software News and Updates

• 
  Giorgia Beata, Gianpaolo Perego, Bartolomeo Civalleri:
  CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids. 2329-2338
• 
  Pavlo O. Dral:
  MLatom: A program package for quantum chemical research assisted by machine learning. 2339-2347

Erratum

• 
  Asanga Bandara, Afra Panahi, George A. Pantelopulos, John E. Straub:
  Exploring the Structure and Stability of Cholesterol Dimer Formation in Multicomponent Lipid Bilayers. 2348

Volume 40, Number 27, October 2019

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Full Papers

• 
  VineetKumar Choudhary, ArvindKumar Bhatt, Dibyajit Dash, Neeraj Sharma:
  DFT calculations on molecular structures, HOMO-LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2-chloridophenylacetohydroxamate complexes. 2354-2363
• 
  Daniel Vilela Oliveira, Joachim Laun, Michael F. Peintinger, Thomas Bredow:
  BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations. 2364-2376
• 
  Aymerick Batlogg, Maria Fumanal:
  Computational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d6 Pseudo-Octahedral Transition Metal Complexes. 2377-2390
• 
  Petr Popov, Sergei Grudinin, Andrii Kurdiuk, Pavel Buslaev, Stephane Redon:
  Controlled-advancement rigid-body optimization of nanosystems. 2391-2399
• 
  Olena Lenchuk, Philipp Adelhelm, Doreen Mollenhauer:
  Comparative study of density functionals for the description of lithium-graphite intercalation compounds. 2400-2412

Software News and Updates

• 
  Taeyong Park, Minkyung Baek, Hasup Lee, Chaok Seok:
  GalaxyTongDock: Symmetric and asymmetric ab initio protein-protein docking web server with improved energy parameters. 2413-2417
• 
  Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller:
  More bang for your buck: Improved use of GPU nodes for GROMACS 2018. 2418-2431
• 
  Ke Li, Shanlong Li, Wei Huang, Chunyang Yu, Yongfeng Zhou:
  MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes. 2432-2438

Volume 40, Number 28, October 2019

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Full Papers

• 
  Taniya Manzoor, Altaf Hussain Pandith:
  Enhancing the photoresponse by CdSe-Dye-TiO2-based multijunction systems for efficient dye-sensitized solar cells: A theoretical outlook. 2444-2452
• 
  Tomonori Hayami, Junichi Higo, Haruki Nakamura, Kota Kasahara:
  Multidimensional virtual-system coupled canonical molecular dynamics to compute free-energy landscapes of peptide multimer assembly. 2453-2463
• 
  Alexei M. Nikitin, Gianluca Del Frate:
  Development of Nonbonded Models for Metal Cations Using the Electronic Continuum Correction. 2464-2472
• 
  Qingqing Jia, Hai-Bei Li, Mo Luo, Jingjing Wang:
  Effects of Electronic Structure of Adjacent Carbon on the Strength of C─F⋯H─F Organofluorine Hydrogen Bonds. 2473-2481
• 
  Natieli Alves da Silva, Roberto Luiz Andrade Haiduke:
  Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge-charge flux-dipole flux model. 2482-2490
• 
  Lisa Warczinski, Robert Franke, Volker Staemmler:
  ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules. 2491-2501

Software News and Updates

• 
  Chuan Li, Zhe Jia, Arghya Chakravorty, Swagata Pahari, Yunhui Peng, Sankar Basu, Mahesh Koirala, Shailesh Kumar Panday, Marharyta Petukh, Lin Li, Emil Alexov:
  DelPhi Suite: New Developments and Review of Functionalities. 2502-2508
• 
  Dennis Svatunek, Kendall N. Houk:
  autoDIAS: a python tool for an automated distortion/interaction activation strain analysis. 2509-2515

Volume 40, Number 29, November 2019

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Full Papers

• 
  Jacek Koput:
  Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum Monohydride. 2522-2529
• 
  Syrine Daoudi, Abderrahmane Semmeq, Michael Badawi, Xavier Assfeld, Youssef Arfaoui, Mariachiara Pastore:
  Electronic structure and optical properties of isolated and TiO2-grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT. 2530-2538
• 
  Han-Wen Pei, Aatto Laaksonen:
  Feature vector clustering molecular pairs in computer simulations. 2539-2549
• 
  Athanassios C. Tsipis:
  Trans-philicity (trans-influence/trans-effect) ladders for square planar platinum(II) complexes constructed by 35Cl NMR probe. 2550-2562
• 
  Martin Becker, Marek Sierka:
  Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor. 2563-2570
• 
  Kazushi Fujimoto, Rajadeep Singh Payal, Tomonori Hattori, Wataru Shinoda, Masayuki Nakagaki, Shigeyoshi Sakaki, Susumu Okazaki:
  Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymers. 2571-2576
• 
  Shuntaro Chiba, Yasushi Okuno, Teruki Honma, Mitsunori Ikeguchi:
  Force-field parametrization based on radial and energy distribution functions. 2577-2585

Software News and Updates

• 
  Antonio Suma, Erik Poppleton, Michael Matthies, Petr Sulc, Flavio Romano, Ard A. Louis, Jonathan P. K. Doye, Cristian Micheletti, Lorenzo Rovigatti:
  TacoxDNA: A user-friendly web server for simulations of complex DNA structures, from single strands to origami. 2586-2595

Volume 40, Number 30, November 2019

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Full Papers

• 
  Jose E. Barquera-Lozada:
  Vorticity: Simplifying the analysis of the current density. 2602-2610
• 
  Ping Liu, Lixia Ling, Hao Lin, Baojun Wang:
  Understanding the Role of Surface Oxygen in Hg Removal on Un-Doped and Mn/Fe-Doped CeO2(111). 2611-2621
• 
  Yuuichi Orimoto, Satoru Shirane, Yuriko Aoki:
  Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa-zirconocene/borate catalyst: A computational study. 2622-2635
• 
  Arindam Sannyal, Joonkyung Jang, Md. Shajahan, Joyanta K. Saha:
  Thermal Effect on Positive Patterned Self-Assembled Monolayer Grown from a Droplet of Alkanethiol. 2636-2642
• 
  Sirous Yourdkhani, Miroslaw Jablonski:
  Physical nature of silane⋯carbene dimers revealed by state-of-the-art ab initio calculations. 2643-2652
• 
  Ramon Carbó-Dorca, Tanmoy Chakraborty:
  Divagations about the periodic table: Boolean hypercube and quantum similarity connections. 2653-2663

Software News and Updates

• 
  Franziska Hess:
  Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction. 2664-2676
• 
  Burkhard Schmidt, Rupert Klein, Leonardo Cancissu Araujo:
  WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum-classical simulations and surface hopping trajectories. 2677-2688

Volume 40, Number 31, December 2019

Full Papers

• 
  Masataka Yamauchi, Hisashi Okumura:
  Replica sub-permutation method for molecular dynamics and monte carlo simulations. 2694-2711
• 
  Christian Dreßler, Arne Scherrer, Paul Ahlert, Daniel Sebastiani:
  Efficient representation of the linear density-density response function. 2712-2721
• 
  Kosuke Takeda, Kazushi Fujimoto, Noriyuki Yoshii, Susumu Okazaki:
  Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether. 2722-2729
• 
  Yao-Xiao Zhao, Meng-Yang Li, Yiming Xiong, Shirin Rahmani, Kun Yuan, Rui-Sheng Zhao, Masahiro Ehara, Shigeru Nagase, Xiang Zhao:
  Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). 2730-2738
• 
  Jinsol Yang, Minkyung Baek, Chaok Seok:
  GalaxyDock3: Protein-ligand docking that considers the full ligand conformational flexibility. 2739-2748
• 
  Yue Wu, Shengfu Zhang, Shuangshuang Cai, Xiong Xiao, Cheng Yin, Jian Xu, Shuxing Qiu, Wenzhou Yu, Meilong Hu, Liangying Wen:
  Transformation of organic sulfur and its functional groups in nantong and laigang coal under microwave irradiation. 2749-2760
• 
  Yi-Gui Wang, Ericka C. Barnes, Savas Kaya, Vinit Sharma:
  The Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle? 2761-2777
• 
  Takeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, Hiromi Nakai:
  GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding. 2778-2786

Volume 40, Number 32, December 2019

Cover Image

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  Cover Image, Volume 40, Issue 32. C1

Full Papers

• 
  Mark A. Vincent, Arnaldo F. Silva, Paul L. A. Popelier:
  Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach. 2793-2800
• 
  Xiangyu Jia:
  Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy. 2801-2809
• 
  Talapunur Vikramaditya, Shiang-Tai Lin:
  Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange. 2810-2818
• 
  Sombat Ketrat, Thana Maihom, Piti Treesukul, Bundet Boekfa, Jumras Limtrakul:
  Theoretical study of methane adsorption and C─H bond activation over Fe-embedded graphene: Effect of external electric field. 2819-2826
• 
  Shuaifei Guo, Cuihong Sun, Lingpeng Meng, Yanli Zeng:
  The mechanism of ring-opening polymerization of L-lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions? 2827-2833
• 
  Alexey Aleksandrov:
  A Molecular Mechanics Model for Flavins. 2834-2842
• 
  Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, Alex I. Johnson, Jakob Kraus, Torsten Hahn, Juan E. Peralta, Koblar A. Jackson, Jens Kortus:
  Interpretation and Automatic Generation of Fermi-Orbital Descriptors. 2843-2857
• 
  Elena Yu. Tupikina, Gleb S. Denisov, Peter M. Tolstoy:
  Anticooperativity of FH···Cl- hydrogen bonds in [FH)nCl]- clusters (n = 1...6). 2858-2867
• 
  Saeedreza Emamian, Tian Lu, Holger Kruse, Hamidreza Emamian:
  Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory. 2868-2881

Software News and Updates

• 
  Yuqi Zhang, Stefano Forli, Anna Omelchenko, Michel F. Sanner:
  AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software Tools. 2882-2886