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ORCIDJournal of Computational Chemistry, Volume 40
Volume 40, Number 1, January 2019
- Keiji Morokuma:
Foreword. 11-13
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Jonathan Campeggio, Antonino Polimeno, Mirco Zerbetto:
DiTe2: Calculating the diffusion tensor for flexible molecules. 697-705
Volume 40, Number 5, February 2019
- 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
- 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
- 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
- Cover Image, Volume 40, Issue 7. C1
- 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
- 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
- Cover Image, Volume 40, Issue 8. C1
- 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
- Cover Image, Volume 40, Issue 9. C1
- Yirong Mo, Wei Wu, Zexing Cao:
Editorial. 965
- 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
Cover Image
- Cover Image, Volume 40, Issue 10. C1
- 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